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Sample records for calculated electron affinities

  1. Calculation of electron affinities of polycyclic aromatic hydrocarbons and solvation energies of their radical anion.

    Science.gov (United States)

    Betowski, Leon D; Enlow, Mark; Riddick, Lee; Aue, Donald H

    2006-11-30

    Electron affinities (EAs) and free energies for electron attachment (DeltaGo(a,298K)) have been directly calculated for 45 polynuclear aromatic hydrocarbons (PAHs) and related molecules by a variety of theoretical methods, with standard regression errors of about 0.07 eV (mean unsigned error = 0.05 eV) at the B3LYP/6-31 + G(d,p) level and larger errors with HF or MP2 methods or using Koopmans' Theorem. Comparison of gas-phase free energies with solution-phase reduction potentials provides a measure of solvation energy differences between the radical anion and neutral PAH. A simple Born-charging model approximates the solvation effects on the radical anions, leading to a good correlation with experimental solvation energy differences. This is used to estimate unknown or questionable EAs from reduction potentials. Two independent methods are used to predict DeltaGo(a,298K) values: (1) based upon DFT methods, or (2) based upon reduction potentials and the Born model. They suggest reassignments or a resolution of conflicting experimental EAs for nearly one-half (17 of 38) of the PAH molecules for which experimental EAs have been reported. For the antiaromatic molecules, 1,3,5-tri-tert-butylpentalene and the dithia-substituted cyclobutadiene 1, the reduction potentials lead to estimated EAs close to those expected from DFT calculations and provide a basis for the prediction of the EAs and reduction potentials of pentalene and cyclobutadiene. The Born model has been used to relate the electrostatic solvation energies of PAH and hydrocarbon radical anions, and spherical halide anions, alkali metal cations, and ammonium ions to effective ionic radii from DFT electron-density envelopes. The Born model used for PAHs has been successfully extended here to quantitatively explain the solvation energy of the C60 radical anion.

  2. Calculation of negative electron affinity and aqueous anion hardness using kohn-Sham HOMO and LUMO energies.

    Science.gov (United States)

    De Proft, Frank; Sablon, Nick; Tozer, David J; Geerlings, Paul

    2007-01-01

    An important chemical property emerging from density-functional theory is the hardness, which can be evaluated as half of the difference between the vertical ionisation energy and electron affinity of the system. For many gas phase molecules, however, the electron affinity is negative and standard ways of evaluating this property are troublesome. In this contribution, we investigate an unconventional approximation for the electron affinity, based on the Kohn-Sham orbital energies of the frontier orbitals and the ionisation potential. It is shown that, for a large series of molecules possessing negative electron affinities, this methodology yields reasonable values for this quantity and that the correlation of the computed values with the experimental affinities from electron transmission spectroscopy is superior to other theoretical approaches. In a second part of this contribution, the hardness of a series of stable negative ions is evaluated in aqueous solution.

  3. Measurement of the electron affinity of lanthanum

    Energy Technology Data Exchange (ETDEWEB)

    Covington, A.M.; Calabrese, D.; Thompson, J.S. [Department of Physics and Chemical Physics Programme, University of Nevada, Reno, NV 89557-0058 (United States); Kvale, T.J. [Department of Physics and Astronomy, University of Toledo, OH 43606-3390 (United States)

    1998-10-28

    The electron affinity of lanthanum has been measured using laser photoelectron energy spectroscopy. This is the first electron affinity measurement for lanthanum and one of the first measurements of an electron affinity of a rare-earth series element. The electron affinity of lanthanum was measured to be 0.47{+-}0.02 eV. At least one bound excited state of La{sup -} was also observed in the photoelectron spectra, and the binding energy relative to the ground state of lanthanum was measured as 0.17{+-}0.02 eV. The present experimental measurements are compared to a recent calculation. (author). Letter-to-the-editor.

  4. G4MP2, DFT and CBS-Q calculation of proton and electron affinities, gas phase basicities and ionization energies of hydroxylamines and alkanolamines

    Indian Academy of Sciences (India)

    Younes Valadbeigi; Hossein Farrokhpour; Mahmoud Tabrizchi

    2014-07-01

    The proton affinities, gas phase basicities and adiabatic ionization energies and electron affinities of some important hydroxylamines and alkanolamines were calculated using B3LYP, CBS-Q and G4MP2 methods. Also, the B3LYP method was used to calculate vertical ionization energies and electron affinities of the molecules. The calculated ionization energies are in the range of 8-10.5 eV and they decrease as the number of carbon atoms increases. Computational results and ion mobility spectrometry study confirm that some alkanolamines lose a water molecule due to protonation at oxygen site and form cationic cyclic compounds. Effect of different substitutions on the cyclization of ethanolamine was studied theoretically.

  5. Relativistic Coupled Cluster Calculations with Variational Quantum Electrodynamics Resolve the Discrepancy between Experiment and Theory Concerning the Electron Affinity and Ionization Potential of Gold

    Science.gov (United States)

    Pašteka, L. F.; Eliav, E.; Borschevsky, A.; Kaldor, U.; Schwerdtfeger, P.

    2017-01-01

    The first ionization potential (IP) and electron affinity (EA) of the gold atom have been determined to an unprecedented accuracy using relativistic coupled cluster calculations up to the pentuple excitation level including the Breit and QED contributions. We reach meV accuracy (with respect to the experimental values) by carefully accounting for all individual contributions beyond the standard relativistic coupled cluster approach. Thus, we are able to resolve the long-standing discrepancy between experimental and theoretical IP and EA of gold.

  6. Electron affinity of chlorine dioxide

    Energy Technology Data Exchange (ETDEWEB)

    Babcock, L.M.; Pentecost, T.; Koppenol, W.H. (Louisiana State Univ., Baton Rouge (USA))

    1989-12-14

    The flowing afterglow technique was used to determine the electron affinity of chlorine dioxide. A value of 2.37 {plus minus} 0.10 eV was found by bracketing between the electron affinities of HS* and SF{sub 4} as a lower limit and that of NO{sub 2} as an upper limit. This value is in excellent agreement with 2.32 eV predicted from a simple thermodynamic cycle involving the reduction potential of the ClO{sub 2}/ClO{sub 2}{sup {minus}} couple and a Gibbs hydration energy identical with that of SO{sub 2}{sup {sm bullet}{minus}}.

  7. Proton Affinity Calculations with High Level Methods.

    Science.gov (United States)

    Kolboe, Stein

    2014-08-12

    Proton affinities, stretching from small reference compounds, up to the methylbenzenes and naphthalene and anthracene, have been calculated with high accuracy computational methods, viz. W1BD, G4, G3B3, CBS-QB3, and M06-2X. Computed and the currently accepted reference proton affinities are generally in excellent accord, but there are deviations. The literature value for propene appears to be 6-7 kJ/mol too high. Reported proton affinities for the methylbenzenes seem 4-5 kJ/mol too high. G4 and G3 computations generally give results in good accord with the high level W1BD. Proton affinity values computed with the CBS-QB3 scheme are too low, and the error increases with increasing molecule size, reaching nearly 10 kJ/mol for the xylenes. The functional M06-2X fails markedly for some of the small reference compounds, in particular, for CO and ketene, but calculates methylbenzene proton affinities with high accuracy.

  8. Electronics Environmental Benefits Calculator

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase,...

  9. A pulse radiolysis study on electron affinity of piperonal

    Institute of Scientific and Technical Information of China (English)

    MA; Jianhua; LIN; Weizhen; WANG; Wenfeng; YAO; Side

    2005-01-01

    The piperonal electron affinity was studied using pulse radiolysis technique. The electron transfer reaction process between piperonal and anthraquinone-2-sulfate was observed in the pH 7 phosphoric acid salt buffer. The transient absorption spectra of electron transfer reaction between piperonal and anthraquinone-2-sulfate were obtained, and the initial proof of the electron transfer between electron donor and acceptor was provided directly. The one-electron reduction potential of piperonal was determined to be -0.457 V.

  10. Calculations on Lie Algebra of the Group of Affine Symplectomorphisms

    Directory of Open Access Journals (Sweden)

    Zuhier Altawallbeh

    2017-01-01

    Full Text Available We find the image of the affine symplectic Lie algebra gn from the Leibniz homology HL⁎(gn to the Lie algebra homology H⁎Lie(gn. The result shows that the image is the exterior algebra ∧⁎(wn generated by the forms wn=∑i=1n(∂/∂xi∧∂/∂yi. Given the relevance of Hochschild homology to string topology and to get more interesting applications, we show that such a map is of potential interest in string topology and homological algebra by taking into account that the Hochschild homology HH⁎-1(U(gn is isomorphic to H⁎-1Lie(gn,U(gnad. Explicitly, we use the alternation of multilinear map, in our elements, to do certain calculations.

  11. Gas phase adiabatic electron affinities of cyclopenta-fused polycyclic aromatic hydrocarbons

    NARCIS (Netherlands)

    Todorov, P.D.; Koper, C.; van Lenthe, J.H.; Jenneskens, L.W.

    2008-01-01

    The B3LYP/DZP++ adiabatic electron affinity (AEA) of nine (non)-alternant polycyclic aromatic hydrocarbons are reported and discussed. Calculations became feasible for molecules this size by projecting out the near-linearly dependent part of the one-electron basis. Non-alternant PAH consisting of an

  12. Comparação entre métodos compostos no cálculo de afinidades por próton e elétron em sistemas moleculares Comparison among composite methods on the calculation of proton and electron affinities in molecular systems

    Directory of Open Access Journals (Sweden)

    José Carlos B. de Lima

    2010-01-01

    Full Text Available The CBS-4M, CBS-QB3, G2, G2(MP2, G3 and G3(MP2 model chemistry methods have been used to calculate proton and electron affinities for a set of molecular and atomic systems. Agreement with the experimental value for these electronic properties is quite good considering the uncertainty in the experimental data. A comparison among the six theories using statistical analysis (average value, standard deviation and root-mean-square showed a better performance of CBS-QB3 to obtain these properties.

  13. Electronics reliability calculation and design

    CERN Document Server

    Dummer, Geoffrey W A; Hiller, N

    1966-01-01

    Electronics Reliability-Calculation and Design provides an introduction to the fundamental concepts of reliability. The increasing complexity of electronic equipment has made problems in designing and manufacturing a reliable product more and more difficult. Specific techniques have been developed that enable designers to integrate reliability into their products, and reliability has become a science in its own right. The book begins with a discussion of basic mathematical and statistical concepts, including arithmetic mean, frequency distribution, median and mode, scatter or dispersion of mea

  14. Low-energy electron elastic scattering from Os atom: New electron affinity

    Science.gov (United States)

    Felfli, Z.; Kiros, F.; Msezane, A. Z.

    2013-05-01

    Bilodeau and Haugan measured the binding energies (BEs) of the ground state and the excited state of the Os- ion to be 1.07780(12) eV and 0.553(3) eV, respectively. These values are consistent with those calculated in. Here our investigation, using the recent complex angular momentum methodology wherein is embedded the crucial electron-electron correlations and the vital core polarization interaction, has found that the near threshold electron-Os elastic scattering total cross section (TCS) is characterized by three stable bound states of the Os- ion formed as resonances during the slow electron collision, with BEs of 1.910 eV, 1.230 eV and 0.224 eV. The new extracted electron affinity (EA) value from the TCS of 1.910 eV for the Os atom is significantly different from that measured in. Our calculated elastic differential cross sections (DCSs) also yield the relevant BEs for the ground and the two excited states of the Os- ion. The complex characteristic resonance structure in the TCS for the Os atom is ideal for catalysis, but makes it difficult to execute the Wigner threshold law in describing the threshold detachment behavior of complex atoms and extracting the reliable attendant EAs. Supported by U.S. DOE, AFOSR and CAU CFNM, NSF-CREST Program.

  15. Measurement of the Electron Affinities of Indium and Thallium

    Energy Technology Data Exchange (ETDEWEB)

    Thompson, J. S.; Carpenter, D. L.; Covington, A. M.; Williams, W. W.; Kvale, T. J.; Seely, D. G.

    1999-03-20

    The electron affinities of indium and thallium were measured in separate experiments using the laser-photodetachment electron spectroscopy technique. The measurements were performed at the University of Nevada, Reno. Negative ion beams of both indium and thallium were extracted from a cesium-sputter negative ion source, and mass analyzed using a 90{sup o} bending magnet. The negative ion beam of interest was then crossed at 90{sup o} with a photon beam from a cw 25-Watt Ar{sup +} laser. The resulting photoelectrons were energy analyzed with a 160{sup o} spherical-sector spectrometer. The electron affinity of In({sup 2}P{sub 1/2}) was determined to be 0.404 {+-} 0.009 eV and the electron affinity of thallium was determined to be 0.377 {+-} 0.013 eV. The fine-structure splittings in the ground states of the negative ions were also determined. The experimental measurements will be compared to several recent theoretical predictions.

  16. Electron affinities of d1 transition metal chloride clusters and onset of super halogen behavior

    Science.gov (United States)

    Behera, Swayamprabha; Joseph, Jorly; Jena, Purusottam

    2011-03-01

    Geometry, electronic structure, and electron affinity of d1 transition metal chloride clusters (MCl n , M = Sc,Y, La; n = 1--5) have been calculated using density functional theory. Chlorine atoms are chemically bound in all cases except for MCl 5 . The electron affinities of MCl n (n = 1--3) are small and increase only marginally as a function of n until the valence of the metal atom is consumed. Beyond this, they rise sharply and reach a value of 5.96, 6.03 and 5.90 eV for ScCl 4 , YCl 4 and LaCl 4 , respectively and remain high for n = 5. MCl n , (n = 4,5) clusters, therefore, behave as superhalogens. Results are compared with available experimental data

  17. Electron affinity of cubic boron nitride terminated with vanadium oxide

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Yu; Sun, Tianyin; Shammas, Joseph; Hao, Mei; Nemanich, Robert J. [Department of Physics, Arizona State University, Tempe, Arizona 85287-1504 (United States); Kaur, Manpuneet [School for Engineering of Matter, Transport and Energy, Arizona State University, Tempe, Arizona 85287-6106 (United States)

    2015-10-28

    A thermally stable negative electron affinity (NEA) for a cubic boron nitride (c-BN) surface with vanadium-oxide-termination is achieved, and its electronic structure was analyzed with in-situ photoelectron spectroscopy. The c-BN films were prepared by electron cyclotron resonance plasma-enhanced chemical vapor deposition employing BF{sub 3} and N{sub 2} as precursors. Vanadium layers of ∼0.1 and 0.5 nm thickness were deposited on the c-BN surface in an electron beam deposition system. Oxidation of the metal layer was achieved by an oxygen plasma treatment. After 650 °C thermal annealing, the vanadium oxide on the c-BN surface was determined to be VO{sub 2}, and the surfaces were found to be thermally stable, exhibiting an NEA. In comparison, the oxygen-terminated c-BN surface, where B{sub 2}O{sub 3} was detected, showed a positive electron affinity of ∼1.2 eV. The B{sub 2}O{sub 3} evidently acts as a negatively charged layer introducing a surface dipole directed into the c-BN. Through the interaction of VO{sub 2} with the B{sub 2}O{sub 3} layer, a B-O-V layer structure would contribute a dipole between the O and V layers with the positive side facing vacuum. The lower enthalpy of formation for B{sub 2}O{sub 3} is favorable for the formation of the B-O-V layer structure, which provides a thermally stable surface dipole and an NEA surface.

  18. Band gaps, ionization potentials, and electron affinities of periodic electron systems via the adiabatic-connection fluctuation-dissipation theorem

    Science.gov (United States)

    Trushin, Egor; Betzinger, Markus; Blügel, Stefan; Görling, Andreas

    2016-08-01

    An approach to calculate fundamental band gaps, ionization energies, and electron affinities of periodic electron systems is explored. Starting from total energies obtained with the help of the adiabatic-connection fluctuation-dissipation (ACFD) theorem, these physical observables are calculated according to their basic definition by differences of the total energies of the N -, (N -1 ) -, and (N +1 ) -electron system. The response functions entering the ACFD theorem are approximated here by the direct random phase approximation (dRPA). For a set of prototypical semiconductors and insulators it is shown that even with this quite drastic approximation the resulting band gaps are very close to experiment and of a similar quality to those from the computationally more involved G W approximation. By going beyond the dRPA in the future the accuracy of the calculated band gaps may be significantly improved further.

  19. Correlation between metabolic reduction rates and electron affinity of nitroheterocycles

    Energy Technology Data Exchange (ETDEWEB)

    Olive, P.L.

    1979-11-01

    Nitroheterocyclic compounds can selectively sensitize hypoxic (tumor) cells to radiation damage in vitro. However, results in vivo have generally been less optimistic, inasmuch as metabolic reduction of these drugs not only limits effective lifetime but also produces metabolic intermediates with marked cytotoxic and carcinogenic activity. With three reducing systems in vitro, E. coli B/r, mouse L-929 cells, and mouse liver microsomes, the rate of nitroreduction of several nitroheterocycles was found to be proportional to their electron affinity. Since nitroreduction has previously been correlated with subsequent cytotoxicity, DNA damage, and mutagenicity, the present results suggest that improvements in the therapeutic efficacy of nitroheterocycles (i.e., sensitization without toxicity and carcinogenicity) will be dependent on development of drugs with more appropriate pharmacological properties.

  20. Electron affinity of p-quinones. Improved method of electrochemical estimation

    Science.gov (United States)

    Jaworski, Jan S.

    1986-06-01

    Electron affinities of four p-quinones are estimated from enthalpy changes obtained on the basis of measured formal potentials and reaction entropies in the electroreduction process. A linear correlation between electron affinities of p-quinones and parent hydrocarbons is found.

  1. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission in the Lan...

  2. Analysis of the Molecules Structure and Vertical Electron Affinity of Organic Gas Impact on Electric Strength

    Institute of Scientific and Technical Information of China (English)

    JIAO Juntao; XIAO Dengming; ZHAO Xiaoling; DENG Yunkun

    2016-01-01

    It is necessary to find an efficient selection method to pre-analyze the gas electric strength from the perspective of molecule structure and the properties for finding the alternative gases to sulphur hexafluoride (SF6).As the properties of gas are determined by the gas molecule structure,the research on the relationship between the gas molecule structure and the electric strength can contribute to the gas pre-screening and new gas development.In this paper,we calculated the vertical electron affinity,molecule orbits distribution and orbits energy of gas molecules by the means of density functional theory (DFT) for the typical structures of organic gases and compared their electric strengths.By this method,we find part of the key properties of the molecule which are related to the electric strength,including the vertical electron affinity,the lowest unoccupied molecule orbit (LUMO) energy,molecule orbits distribution and negativeion system energy.We also listed some molecule groups such as unsaturated carbons double bonds (C=C) and carbonitrile bonds (C≡N) which have high electric strength theoretically by this method.

  3. Analysis of the Molecules Structure and Vertical Electron Affinity of Organic Gas Impact on Electric Strength

    Science.gov (United States)

    Jiao, Juntao; Xiao, Dengming; Zhao, Xiaoling; Deng, Yunkun

    2016-05-01

    It is necessary to find an efficient selection method to pre-analyze the gas electric strength from the perspective of molecule structure and the properties for finding the alternative gases to sulphur hexafluoride (SF6). As the properties of gas are determined by the gas molecule structure, the research on the relationship between the gas molecule structure and the electric strength can contribute to the gas pre-screening and new gas development. In this paper, we calculated the vertical electron affinity, molecule orbits distribution and orbits energy of gas molecules by the means of density functional theory (DFT) for the typical structures of organic gases and compared their electric strengths. By this method, we find part of the key properties of the molecule which are related to the electric strength, including the vertical electron affinity, the lowest unoccupied molecule orbit (LUMO) energy, molecule orbits distribution and negative-ion system energy. We also listed some molecule groups such as unsaturated carbons double bonds (C=C) and carbonitrile bonds (C≡N) which have high electric strength theoretically by this method. supported by National Natural Science Foundation of China (Nos. 51177101 and 51337006)

  4. Calculating protein-ligand binding affinities with MMPBSA: Method and error analysis.

    Science.gov (United States)

    Wang, Changhao; Nguyen, Peter H; Pham, Kevin; Huynh, Danielle; Le, Thanh-Binh Nancy; Wang, Hongli; Ren, Pengyu; Luo, Ray

    2016-10-15

    Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) methods have become widely adopted in estimating protein-ligand binding affinities due to their efficiency and high correlation with experiment. Here different computational alternatives were investigated to assess their impact to the agreement of MMPBSA calculations with experiment. Seven receptor families with both high-quality crystal structures and binding affinities were selected. First the performance of nonpolar solvation models was studied and it was found that the modern approach that separately models hydrophobic and dispersion interactions dramatically reduces RMSD's of computed relative binding affinities. The numerical setup of the Poisson-Boltzmann methods was analyzed next. The data shows that the impact of grid spacing to the quality of MMPBSA calculations is small: the numerical error at the grid spacing of 0.5 Å is already small enough to be negligible. The impact of different atomic radius sets and different molecular surface definitions was further analyzed and weak influences were found on the agreement with experiment. The influence of solute dielectric constant was also analyzed: a higher dielectric constant generally improves the overall agreement with experiment, especially for highly charged binding pockets. The data also showed that the converged simulations caused slight reduction in the agreement with experiment. Finally the direction of estimating absolute binding free energies was briefly explored. Upon correction of the binding-induced rearrangement free energy and the binding entropy lost, the errors in absolute binding affinities were also reduced dramatically when the modern nonpolar solvent model was used, although further developments were apparently necessary to further improve the MMPBSA methods. © 2016 Wiley Periodicals, Inc.

  5. Local orbitals in electron scattering calculations*

    Science.gov (United States)

    Winstead, Carl L.; McKoy, Vincent

    2016-05-01

    We examine the use of local orbitals to improve the scaling of calculations that incorporate target polarization in a description of low-energy electron-molecule scattering. After discussing the improved scaling that results, we consider the results of a test calculation that treats scattering from a two-molecule system using both local and delocalized orbitals. Initial results are promising. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

  6. Calculated Electron Fluxes at Airplane Altitudes

    CERN Document Server

    Schaefer, R K; Stanev, T

    1993-01-01

    A precision measurement of atmospheric electron fluxes has been performed on a Japanese commercial airliner (Enomoto, {\\it et al.}, 1991). We have performed a monte carlo calculation of the cosmic ray secondary electron fluxes expected in this experiment. The monte carlo uses the hadronic portion of our neutrino flux cascade program combined with the electromagnetic cascade portion of the CERN library program GEANT. Our results give good agreement with the data, provided we boost the overall normalization of the primary cosmic ray flux by 12\\% over the normalization used in the neutrino flux calculation.

  7. Program Calculates Current Densities Of Electronic Designs

    Science.gov (United States)

    Cox, Brian

    1996-01-01

    PDENSITY computer program calculates current densities for use in calculating power densities of electronic designs. Reads parts-list file for given design, file containing current required for each part, and file containing size of each part. For each part in design, program calculates current density in units of milliamperes per square inch. Written by use of AWK utility for Sun4-series computers running SunOS 4.x and IBM PC-series and compatible computers running MS-DOS. Sun version of program (NPO-19588). PC version of program (NPO-19171).

  8. A Taylor-Affine Arithmetic for analyzing the calculation result uncertainty in accident reconstruction.

    Science.gov (United States)

    Zou, Tiefang; Peng, Haitao; Cai, Ming; Wu, Hequan; Hu, Lin

    2016-09-01

    In order to analyze the uncertainty of a reconstructed result, the Interval Algorithm (IA), the Affine Arithmetic (AA) and the Modified Affine Arithmetic (MAA) were introduced firstly, and then a Taylor-Affine Arithmetic (TAA) was proposed based on the MAA and Taylor series. Steps of the TAA, especially in analyzing uncertainty of a simulation result were given. Through the preceding five numerical cases, its application was demonstrated and its feasibility was validated. Results showed that no matter other methods (The IA, AA, the Upper and Lower bound Method, the Finite Difference Method) work well or bad, the TAA work well, even under the condition that the MAA cannot work in some cases because of the division/root operation in these models. Furthermore, in order to make sure that the result obtained from the TAA can be very close to the accurate interval, a simple algorithm was proposed based on the sub-interval technique, its feasibility was validated by two other numerical cases. Finally, a vehicle-pedestrian test was given to demonstrate the application of the TAA in practice. In the vehicle-pedestrian test, the interval [35.5, 39.1]km/h of the impact velocity can be calculated according to steps of the TAA, such interval information will be more useful in accident responsibility identification than a single number. This study will provide a new alternative method for uncertainty analysis in accident reconstruction.

  9. The ground and excited state electron affinities of cytosine and trans-azobenzene

    Science.gov (United States)

    Chen, Edward C. M.; Herder, Charles; Chen, Edward S.

    2007-06-01

    The electron capture detector, reduction potential, electron transfer and photon methods of determining electron affinities are compared. The adiabatic electron affinities are (in eV): t-azobenzene(O 2), 1.578(5); t-azobenzene, 1.378(5); cytosine, 1.043(5) from anion photoelectron spectra. The largest or ground state value for trans-azobenzene and an excited state electron affinity for cytosine, 0.70 eV are also determined by reduction potentials. Other excited state energies are (in eV): t-azobenzene, 0.328(5), 0.589(5), 0.690(5), 0.768(5), 0.954(5), 1.038(5), 1.150(5), 1.275(5) and cytosine, 0.089(5), 0.098(5), 0.198(5), 0.235(5). The cytosine values are consistent with electron transport and radiation damage and repair in DNA.

  10. Multigrid Methods in Electronic Structure Calculations

    CERN Document Server

    Briggs, E L; Bernholc, J

    1996-01-01

    We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all length scales, thereby permitting efficient calculations for ill-conditioned systems with long length scales or high energy cut-offs. We discuss specific implementations of multigrid and real-space algorithms for electronic structure calculations, including an efficient multigrid-accelerated solver for Kohn-Sham equations, compact yet accurate discretization schemes for the Kohn-Sham and Poisson equations, optimized pseudo\\-potentials for real-space calculations, efficacious computation of ionic forces, and a complex-wavefunction implementation for arbitrary sampling of the Brillioun zone. A particular strength of a real-space multigrid approach is its ready adaptability to massively parallel computer architectures, and we present an implementation for the Cray-T3D with essen...

  11. Cyanated diazatetracene diimides with ultrahigh electron affinity for n-channel field effect transistors

    KAUST Repository

    Ye, Qun

    2013-03-15

    Several diazatetracene diimides with high electron affinity (up to 4.66 eV!) were prepared and well characterized. The LUMO energy level of these electron-deficient molecules was found to be closely related to their material stability. Compound 7 with ultrahigh electron affinity suffered from reduction and hydrolysis in the presence of silica gel or water. The stable compounds 3 and 6 showed n-channel FET behavior with an average electron mobility of 0.002 and 0.005 cm2 V-1 s-1, respectively, using a solution processing method. © 2013 American Chemical Society.

  12. Program Calculates Power Demands Of Electronic Designs

    Science.gov (United States)

    Cox, Brian

    1995-01-01

    CURRENT computer program calculates power requirements of electronic designs. For given design, CURRENT reads in applicable parts-list file and file containing current required for each part. Program also calculates power required for circuit at supply potentials of 5.5, 5.0, and 4.5 volts. Written by use of AWK utility for Sun4-series computers running SunOS 4.x and IBM PC-series and compatible computers running MS-DOS. Sun version of program (NPO-19590). PC version of program (NPO-19111).

  13. Isogeometric analysis in electronic structure calculations

    CERN Document Server

    Cimrman, Robert; Kolman, Radek; Tůma, Miroslav; Vackář, Jiří

    2016-01-01

    In electronic structure calculations, various material properties can be obtained by means of computing the total energy of a system as well as derivatives of the total energy w.r.t. atomic positions. The derivatives, also known as Hellman-Feynman forces, require, because of practical computational reasons, the discretized charge density and wave functions having continuous second derivatives in the whole solution domain. We describe an application of isogeometric analysis (IGA), a spline modification of finite element method (FEM), to achieve the required continuity. The novelty of our approach is in employing the technique of B\\'ezier extraction to add the IGA capabilities to our FEM based code for ab-initio calculations of electronic states of non-periodic systems within the density-functional framework, built upon the open source finite element package SfePy. We compare FEM and IGA in benchmark problems and several numerical results are presented.

  14. Ionization potentials and electron affinities of the superheavy elements 115-117 and their sixth-row homologues Bi, Po, and At

    Science.gov (United States)

    Borschevsky, A.; Pašteka, L. F.; Pershina, V.; Eliav, E.; Kaldor, U.

    2015-02-01

    Calculations of the first and second ionization potentials and electron affinities of superheavy elements 115-117 are presented. The calculations are performed in the framework of the Dirac-Coulomb Hamiltonian, and the results are corrected for the Breit and QED contributions. Correlation is treated by the relativistic coupled cluster approach with single, double, and perturbative triple excitations [CCSD(T)]. The same approach is used to calculate the ionization potentials and electron affinities of the lighter homologues, Bi, Po, and At. Comparison of the available experimental values for these atoms, namely, the first ionization potentials (IPs) of Bi, Po, and At and the second IP and EA of Bi, with our results shows excellent agreement, within a few hundredths of an eV, lending credence to our predictions for their superheavy homologues. High-accuracy predictions are also made for the second ionization potentials and electron affinities of Po and At, where no experiment is available.

  15. Electron mobility calculation for graphene on substrates

    Energy Technology Data Exchange (ETDEWEB)

    Hirai, Hideki; Ogawa, Matsuto [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1, Rokko-dai, Nada-ku, Kobe 657-8501 (Japan); Tsuchiya, Hideaki, E-mail: tsuchiya@eedept.kobe-u.ac.jp [Department of Electrical and Electronic Engineering, Graduate School of Engineering, Kobe University, 1-1, Rokko-dai, Nada-ku, Kobe 657-8501 (Japan); Japan Science and Technology Agency, CREST, Chiyoda, Tokyo 102-0075 (Japan); Kamakura, Yoshinari; Mori, Nobuya [Japan Science and Technology Agency, CREST, Chiyoda, Tokyo 102-0075 (Japan); Division of Electrical, Electronic and Information Engineering, Graduate School of Engineering, Osaka University, Suita, Osaka 565-0871 (Japan)

    2014-08-28

    By a semiclassical Monte Carlo method, the electron mobility in graphene is calculated for three different substrates: SiO{sub 2}, HfO{sub 2}, and hexagonal boron nitride (h-BN). The calculations account for polar and non-polar surface optical phonon (OP) scatterings induced by the substrates and charged impurity (CI) scattering, in addition to intrinsic phonon scattering in pristine graphene. It is found that HfO{sub 2} is unsuitable as a substrate, because the surface OP scattering of the substrate significantly degrades the electron mobility. The mobility on the SiO{sub 2} and h-BN substrates decreases due to CI scattering. However, the mobility on the h-BN substrate exhibits a high electron mobility of 170 000 cm{sup 2}/(V·s) for electron densities less than 10{sup 12 }cm{sup −2}. Therefore, h-BN should be an appealing substrate for graphene devices, as confirmed experimentally.

  16. Ionization potentials, electron affinities, resonance excitation energies, oscillator strengths, and ionic radii of element Uus (Z = 117) and astatine.

    Science.gov (United States)

    Chang, Zhiwei; Li, Jiguang; Dong, Chenzhong

    2010-12-30

    Multiconfiguration Dirac-Fock (MCDF) method was employed to calculate the first five ionization potentials, electron affinities, resonance excitation energies, oscillator strengths, and radii for the element Uus and its homologue At. Main valence correlation effects were taken into account. The Breit interaction and QED effects were also estimated. The uncertainties of calculated IPs, EAs, and IR for Uus and At were reduced through an extrapolation procedure. The good consistency with available experimental and other theoretical values demonstrates the validity of the present results. These theoretical data therefore can be used to predict some unknown physicochemical properties of element Uus, Astatine, and their compounds.

  17. A corrector for spacecraft calculated electron moments

    Directory of Open Access Journals (Sweden)

    J. Geach

    2005-03-01

    Full Text Available We present the application of a numerical method to correct electron moments calculated on-board spacecraft from the effects of potential broadening and energy range truncation. Assuming a shape for the natural distribution of the ambient plasma and employing the scalar approximation, the on-board moments can be represented as non-linear integral functions of the underlying distribution. We have implemented an algorithm which inverts this system successfully over a wide range of parameters for an assumed underlying drifting Maxwellian distribution. The outputs of the solver are the corrected electron plasma temperature Te, density Ne and velocity vector Ve. We also make an estimation of the temperature anisotropy A of the distribution. We present corrected moment data from Cluster's PEACE experiment for a range of plasma environments and make comparisons with electron and ion data from other Cluster instruments, as well as the equivalent ground-based calculations using full 3-D distribution PEACE telemetry.

  18. Monte Carlo configuration interaction applied to multipole moments, ionisation energies and electron affinities

    CERN Document Server

    Coe, J P; Paterson, M J

    2013-01-01

    The method of Monte Carlo configuration interaction (MCCI) [1,2] is applied to the calculation of multipole moments. We look at the ground and excited state dipole moments in carbon monoxide. We then consider the dipole of NO, the quadrupole of the nitrogen molecule and of BH. An octupole of methane is also calculated. We consider experimental geometries and also stretched bonds. We show that these non-variational quantities may be found to relatively good accuracy when compared with FCI results, yet using only a small fraction of the full configuration interaction space. MCCI results in the aug-cc-pVDZ basis are seen to generally have reasonably good agreement with experiment. We also investigate the performance of MCCI when applied to ionisation energies and electron affinities of atoms in an aug-cc-pVQZ basis. We compare the MCCI results with full configuration-interaction quantum Monte Carlo [3,4] and `exact' non-relativistic results [3,4]. We show that MCCI could be a useful alternative for the calculati...

  19. Calculation of fractional electron capture probabilities

    CERN Document Server

    Schoenfeld, E

    1998-01-01

    A 'Table of Radionuclides' is being prepared which will supersede the 'Table de Radionucleides' formerly issued by the LMRI/LPRI (France). In this effort it is desirable to have a uniform basis for calculating theoretical values of fractional electron capture probabilities. A table has been compiled which allows one to calculate conveniently and quickly the fractional probabilities P sub K , P sub L , P sub M , P sub N and P sub O , their ratios and the assigned uncertainties for allowed and non-unique first forbidden electron capture transitions of known transition energy for radionuclides with atomic numbers from Z=3 to 102. These results have been applied to a total of 28 transitions of 14 radionuclides ( sup 7 Be, sup 2 sup 2 Na, sup 5 sup 1 Cr, sup 5 sup 4 Mn, sup 5 sup 5 Fe, sup 6 sup 8 Ge , sup 6 sup 8 Ga, sup 7 sup 5 Se, sup 1 sup 0 sup 9 Cd, sup 1 sup 2 sup 5 I, sup 1 sup 3 sup 9 Ce, sup 1 sup 6 sup 9 Yb, sup 1 sup 9 sup 7 Hg, sup 2 sup 0 sup 2 Tl). The values are in reasonable agreement with measure...

  20. Rapid quantitative prediction of ionization energies and electron affinities of polycyclic aromatic hydrocarbons

    Energy Technology Data Exchange (ETDEWEB)

    Modelli, Alberto [Dipartimento di Chimica ' G. Ciamician' , Universita di Bologna, via Selmi 2, 40126 Bologna (Italy); Centro Interdipartimentale di Ricerca in Scienze Ambientali (CIRSA), Universita di Bologna, via S. Alberto 163, 48100 Ravenna (Italy)], E-mail: alberto.modelli@unibo.it; Mussoni, Laura [Centro Interdipartimentale di Ricerca in Scienze Ambientali (CIRSA), Universita di Bologna, via S. Alberto 163, 48100 Ravenna (Italy)

    2007-02-14

    Quantitative structure-activity relationship (QSAR) studies of polycyclic aromatic hydrocarbons (PAHs) often employ rapid semiempirical calculations to evaluate ionization energy (IE) and electron affinity (EA) values, assuming they are equal (but of opposite sign) to the energies of the highest occupied and lowest unoccupied molecular orbitals (HOMO and LUMO), respectively. However, regardless of the assumption of validity of Koopmans' theorem, the reliability of this simple theoretical approach for reproducing the experimental IE and EA trends has not been tested, except for a few linear PAHs. Here the measured IEs and EAs of 17 PAHs are plotted vs. the HOMO and LUMO energies obtained with semiempirical AM1 calculations and, for comparison, HF/6-31G calculations. Good linear relationships are obtained with both methods, with correlation coefficients r > 0.98 for the IEs and r > 0.96 for the EAs. The IEs and EAs predicted by scaling the corresponding MO energies with the appropriate empirical linear equation are compared with experimental values available in the literature for PAHs (28 IEs and 22 EAs). The average (absolute) difference between evaluated and measured IEs is found to be 0.07 eV (s.d. = 0.05 eV), while for the EAs the average difference is slightly larger. The accuracy of both AM1 and HF/6-31G methods are essentially equal, the former having the significant advantage of being 60 times faster. The present study demonstrates the ability of rapid semiempirical calculations carried out on the neutral molecules to parallel the experimental IE and EA values of PAHs, and provides simple linear equations which can be routinely employed for their quantitative prediction in this class of compounds.

  1. Fast Electron Beam Simulation and Dose Calculation

    CERN Document Server

    Trindade, A; Peralta, L; Lopes, M C; Alves, C; Chaves, A

    2003-01-01

    A flexible multiple source model capable of fast reconstruction of clinical electron beams is presented in this paper. A source model considers multiple virtual sources emulating the effect of accelerator head components. A reference configuration (10 MeV and 10x10 cm2 field size) for a Siemens KD2 linear accelerator was simulated in full detail using GEANT3 Monte Carlo code. Our model allows the reconstruction of other beam energies and field sizes as well as other beam configurations for similar accelerators using only the reference beam data. Electron dose calculations were performed with the reconstructed beams in a water phantom and compared with experimental data. An agreement of 1-2% / 1-2 mm was obtained, equivalent to the accuracy of full Monte Carlo accelerator simulation. The source model reduces accelerator simulation CPU time by a factor of 7500 relative to full Monte Carlo approaches. The developed model was then interfaced with DPM, a fast radiation transport Monte Carlo code for dose calculati...

  2. Ladderlike oligomers; intramolecular hydrogen bonding, push-pull character, and electron affinity.

    Science.gov (United States)

    Pieterse, K; Vekemans, J A; Kooijman, H; Spek, A L; Meijer, E W

    2000-12-15

    Symmetrical 2,5-bis(2-aminophenyl)pyrazines have been synthesized by application of the Stille coupling strategy. These cotrimers feature three important properties, namely strong intramolecular hydrogen bonding, push-pull character, and high electron affinity. The presence of intramolecular hydrogen bonds has been confirmed by 1H NMR, IR spectroscopy, and single-crystal X-ray diffraction. The hydrogen bond strength can be increased by substituting the amino groups with stronger electron-withdrawing functionalities. Despite the anticipated enhanced pi-conjugation through planarization, a hypsochromic shift was observed in the UV/Vis spectra, explained by a decrease in push-pull character. The electron affinity of the cotrimers was deduced from the first reduction potentials measured by cyclic voltammetry and is related to the electron-withdrawing character of the amino substituents. The results obtained have been compared with those of the corresponding 4-aminophenyl analogues and show that intramolecular hydrogen bonds can be used to design polymers with enhanced pi conjugation as well as a high electron affinity.

  3. Electric field cancellation on quartz: a Rb adsorbate induced negative electron affinity surface

    CERN Document Server

    Sedlacek, J A; Rittenhouse, S T; Weck, P F; Sadeghpour, H R; Shaffer, J P

    2015-01-01

    We investigate the (0001) surface of single crystal quartz with a submonolayer of Rb adsorbates. Using Rydberg atom electromagnetically induced transparency, we investigate the electric fields resulting from Rb adsorbed on the quartz surface, and measure the activation energy of the Rb adsorbates. We show that the adsorbed Rb induces a negative electron affinity (NEA) on the quartz surface. The NEA surface allows low energy electrons to bind to the surface and cancel the electric field from the Rb adsorbates. Our results are important for integrating Rydberg atoms into hybrid quantum systems and the fundamental study of atom-surface interactions, as well as applications for electrons bound to a 2D surface.

  4. Field-Emission from Chemically Functionalized Diamond Surfaces: Does Electron Affinity Picture Work?

    Science.gov (United States)

    Miyamoto, Yoshiyuki; Miyazaki, Takehide; Takeuchi, Daisuke; Okushi, Hideyo; Yamasaki, Satoshi

    2014-03-01

    By means of the time-dependent density functional electron dynamics, we have revisited the field-emission efficiency of chemically functionalized diamond (100) surfaces. In order to achieve high efficiency and high (chemical) stability, proper chemical species are needed to terminate diamond surfaces. Hydrogen (H) termination is well known to achieve the negative electron affinity (NEA) of diamond surface which indeed enhances field emission performance than that of clean surface with positive electron affinity (PEA). Yet, the durability of H-terminated diamond surface was concerned for long-time operation of the field-emission. Meantime, oxidation, or hydroxyl (OH) termination was considered to achieve chemical stability of the surface but presence of oxygen (O) atom should reduce the emission efficiency. Recently, H- OH-co-terminated surface is reported as NEA and was expected to achieve both emission efficiency and chemical stability. However, our simulation showed that emission efficiency of the H- OH- co-terminated surface is much lower than clean surface with PEA, thus we note that the electron affinity cannot be a unique measure to determine the emission efficiency. In this talk, we introduce necessity of new concept to understand the emission efficiency which needs to know detailed potential profile from bulk to vacuum through surface, which is strongly dependent on the surface chemical functionalization. This work was supported by ALCA project conducted by Japan Science and Technology Agency.

  5. Calculation of Absolute Protein-Ligand Binding Affinity Using Path and Endpoint Approaches

    Science.gov (United States)

    2006-02-01

    an explicit solvent layer width of 10 Å. The hybrid solvent model (35) involves encapsulating a biological solute by a layer of water molecules...of cyclodextrin binding affinities: energy, entropy, and implications for drug design. Biophys. J. 87:3035–3049. 42. Janezic, D., R. M. Venable, and

  6. Electron affinity coefficients of nitrogen oxides and biodegradation kinetics in denitrification of contaminated stream water.

    Science.gov (United States)

    Kim, Seung-Hyun; Chung, Jong-Bae; Jeong, Byeong-Ryong; Lee, Young-Deuk; Prasher, Shiv O

    2003-01-01

    During the dry season in Korea, rivers become more vulnerable to contamination by biochemical oxygen demand (BOD) and nitrogen. It is hypothesized that the natural characteristics of the streams in Korea allow the contaminated water to be treated at the tributaries. Down-stream river water quality in Korea may be improved by spraying the contaminated stream water from the tributaries over the surrounding floodplains. The consequent water filtration through the soil could remove the contaminants through aerobic and denitrifying reactions. In this study, the kinetics parameters of the denitrifying reaction in floodplain filtration were determined using contaminated stream water. For the electron donor the Monod kinetics was used, while the competitive Michaelis-Menten model was employed for the electron acceptors. The parameters to the competitive Michaelis-Menten model were found using continuous denitrifying reactions, instead of the batch reactions employed in previous studies, to match the conditions needed to apply the competitive Michaelis-Menten kinetics. From the result, it was found that continuous reactions as well as batch reactions could be used to determine the affinity coefficients in denitrification. The results of this study also showed that the affinity coefficient of NO2, using continuous reactions, was similar to that of other studies in the literature found via batch reactions, whereas the affinity coefficient of N2O was much larger than that acquired with batch reactions. The parameters obtained in this study will be used in future work to simulate the contaminant behaviors during floodplain filtration using a mathematical model.

  7. Calculation of electron wave functions and refractive index of Ne

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The radial wave functions of inner electron shell and outer electron shell of a Ne atom were obtained by the approximate analytical method and tested by calculating the ground state energy of the Ne atom. The equivalent volume of electron cloud and the refractive index of Ne were calculated. The calculated refractive index agrees well with the experimental result. Relationship between the refractive index and the wave function of Ne was discovered.

  8. Electronic structure calculations on helical conducting polymers.

    Science.gov (United States)

    Ripoll, Juan D; Serna, Andrei; Guerra, Doris; Restrepo, Albeiro

    2010-10-21

    We present a study of the electronic structure and derived properties of polyfurane (PFu), polypyrrol (PPy), and polythiophene (PTh). Two spatial arrangements are considered: trans chain (tc-PFu, tc-PPy, tc-PTh) and cis α-helical (α-PFu, α-PPy, α-PTh). Even at the small sizes considered here, helical conformations appear to be stable. Band gaps of pure, undoped oligomers fall into the semiconductor range. Density of states (DOS) analysis suggest dense valence and conduction bands. Bond length alternation analysis predicts almost complete delocalization of the π clouds in all spatial arrangements. Doping with electron donors or electron-withdrawing impurities reduces all band gaps close to the metallic regime in addition to increasing the DOS for the valence and conduction bands.

  9. Aromaticity and electron affinity of Carbo(k)-[3]radialenes, k=0, 1, 2.

    Science.gov (United States)

    Lepetit, Christine; Brøndsted Nielsen, Mogens; Diederich, François; Chauvin, Remi

    2003-10-17

    (z) electrons in the resonance forms was calculated and compared with the closest even integer of either forms 4m+2 or 4m. A density-based continuous generalization of the orbital-based discrete Hückel rule is then heuristically proposed through an analytical correlation of NICS versus sigma(d), n, and S, the spin of the species. The frontier-orbital-degeneracy pattern of neutral species is discussed with respect to structural and magnetic aromaticity criteria. A decreasing HOMO-LUMO gap versus endocyclic expansion is obtained, but [C-C](3) (1)carbo-[3]radialene possesses the highest HOMO and LUMO energies. Vertical and adiabatic electron affinities of neutral and monoanionic species were also computed and compared with related experimental data.

  10. Electric field cancellation on quartz by Rb adsorbate-induced negative electron affinity

    Science.gov (United States)

    Shaffer, James

    2016-05-01

    We investigate the (0001) surface of single crystal quartz with a submonolayer of Rb adsorbates. Using Rydberg atom electromagnetically induced transparency, we investigate the electric fields resulting from Rb adsorbed on the quartz surface, and measure the activation energy of the Rb adsorbates. We show that the adsorbed Rb induces a negative electron affinity (NEA) on the quartz surface. The NEA surface allows low energy electrons to bind to the surface and cancel the electric field from the Rb adsorbates. Our results are important for integrating Rydberg atoms into hybrid quantum systems and the fundamental study of atom-surface interactions, as well as applications for electrons bound to a 2D surface. This work was supported by the DARPA Quasar program by a Grant through ARO (60181-PH-DRP) and the AFOSR (FA9550-12-1-0282),.

  11. Assessing alkyl-, silyl-, and halo-substituent effects on the electron affinities of silyl radicals.

    Science.gov (United States)

    Larkin, Joseph D; Bock, Charles W; Schaefer Iii, Henry F

    2005-11-10

    Neutral anion energy differences for a large class of alpha-substituted silyl radicals have been computed to determine the effect of alkyl, silyl, and halo substituents on their electron affinities. In particular, we report theoretical predictions of the adiabatic electron affinities (AEAs), vertical electron affinities (VEAs), and vertical detachment energies (VDEs) for a series of methyl-, silyl-, and halo-substituted silyl radical compounds. This work utilizes the carefully calibrated DZP++ basis set, in conjunction with the pure BLYP and OLYP functionals, as well as with the hybrid B3LYP, BHLYP, PBE1PBE, MPW1K, and O3LYP functionals. Bromine has the largest effect in stabilizing the anions, and the BLYP/DZP++ AEA for SiBr(3) is 3.29 eV. The other predicted electron affinities are for SiH(3) (1.37 eV), SiH(2)CH(3) (1.09 eV), SiH(2)F (1.54 eV), SiH(2)Cl (1.94 eV), SiH(2)Br (2.05 eV), SiH(2)(SiH(3)) (1.77 eV), SiH(CH(3))(2) (0.92 eV), SiHF(2) (1.86 eV), SiHCl(2) (2.53 eV), SiHBr(2) (2.67 eV), Si(CH(3))(3) (0.86 eV), SiF(3) (2.66 eV), SiCl(3) (3.21 eV), Si(SiH(3))(3) (2.25 eV), and SiFClBr (3.13 eV). For the five silyl radicals where experimental data are available, the BLYP functional gives the most accurate determination of AEAs; the average absolute error is 0.04(1) eV, whereas the corresponding errors for the O3LYP, MPW1K, PBE1PBE, B3LYP, OLYP, and BHLYP functionals are 0.05(8), 0.06(0), 0.06(3), 0.08(5), 0.11(5), and 0.15(3) eV, respectively.

  12. Ga(+) Basicity and Affinity Scales Based on High-Level Ab Initio Calculations.

    Science.gov (United States)

    Brea, Oriana; Mó, Otilia; Yáñez, Manuel

    2015-10-26

    The structure, relative stability and bonding of complexes formed by the interaction between Ga(+) and a large set of compounds, including hydrocarbons, aromatic systems, and oxygen-, nitrogen-, fluorine and sulfur-containing Lewis bases have been investigated through the use of the high-level composite ab initio Gaussian-4 theory. This allowed us to establish rather accurate Ga(+) cation affinity (GaCA) and Ga(+) cation basicity (GaCB) scales. The bonding analysis of the complexes under scrutiny shows that, even though one of the main ingredients of the Ga(+) -base interaction is electrostatic, it exhibits a non-negligible covalent character triggered by the presence of the low-lying empty 4p orbital of Ga(+) , which favors a charge donation from occupied orbitals of the base to the metal ion. This partial covalent character, also observed in AlCA scales, is behind the dissimilarities observed when GaCA are compared with Li(+) cation affinities, where these covalent contributions are practically nonexistent. Quite unexpectedly, there are some dissimilarities between several Ga(+) -complexes and the corresponding Al(+) -analogues, mainly affecting the relative stability of π-complexes involving aromatic compounds.

  13. Molecular modeling of the surface charging of hematite. I. The calculation of proton affinities and acidities on a surface

    Science.gov (United States)

    Wasserman, Evgeny; Rustad, James R.; Felmy, Andrew R.

    1999-03-01

    Calculation of the energy of a charged defect on a surface in supercell geometry is discussed. An important example of such a calculation is evaluation of surface proton affinities and acidities, as adding or removing a proton creates a charged unit cell. Systems with periodic boundary conditions in three spatial directions and a vacuum gap between slabs are demonstrated to be inadequate for unit cells having non-zero ionic charge and uniform neutralizing background. In such a system the calculated energy diverges linearly with the thickness of the vacuum gap. A system periodic in two directions and finite in the direction perpendicular to the surface (2-D PBC) with the neutralizing background distributed as the surface charge density is free from this problem. Furthermore, the correction for the interaction of the charged defect with its own translational images is needed to speed up the convergence to the infinite dilution limit. The expression for the asymptotic correction for the energy of interaction of a charged defect with its translational images in 2-D PBC geometry has been developed in this study. The asymptotic correction is evaluated as the interaction energy of a 2-D translationally periodic array of point charges located above and below the plate of non-uniform dielectric. This is a generalization of the method of M. Leslie and M.J. Gillan [J. Phys. C, 18 (1985) 973] for the calculation of the energy of a charged defect in bulk crystals. The usefulness of this correction was demonstrated on two test cases involving the calculation of proton affinity and acidity at the (012) surface of hematite. The proposed method is likely to be important in ab initio calculations of the energy effect of the surface protonation reactions, where computational limitations dictate a small size for the unit cell.

  14. Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules

    Science.gov (United States)

    Feller, David

    2016-01-01

    Benchmark quality adiabatic electron affinities for a collection of atoms and small molecules were obtained with the Feller-Peterson-Dixon composite coupled cluster theory method. Prior applications of this method demonstrated its ability to accurately predict atomization energies/heats of formation for more than 170 molecules. In the current work, the 1-particle expansion involved very large correlation consistent basis sets, ranging up to aug-cc-pV9Z (aug-cc-pV10Z for H and H2), with the goal of minimizing the residual basis set truncation error that must otherwise be approximated with extrapolation formulas. The n-particle expansion begins with coupled cluster calculations through iterative single and double excitations plus a quasiperturbative treatment of "connected" triple excitations (CCSD(T)) pushed to the complete basis set limit followed by CCSDT, CCSDTQ, or CCSDTQ5 corrections. Due to the small size of the systems examined here, it was possible in many cases to extend the n-particle expansion to the full configuration interaction wave function limit. Additional, smaller corrections associated with core/valence correlation, scalar relativity, anharmonic zero point vibrational energies, and non-adiabatic effects were also included. The overall root mean square (RMS) deviation was 0.005 eV (0.12 kcal/mol). This level of agreement was comparable to what was found with molecular heats of formation. A 95% confidence level corresponds to roughly twice the RMS value or 0.01 eV. While the atomic electron affinities are known experimentally to high accuracy, the molecular values are less certain. This contributes to the difficulty of gauging the accuracy of the theoretical results. A limited number of electron affinities were determined with the explicitly correlated CCSD(T)-F12b method. After extending the VnZ-F12 orbital basis sets with additional diffuse functions, the F12b method was found to accurately reproduce the best F/F- value obtained with standard

  15. Determination of the electron affinity of astatine and polonium by laser photodetachment

    CERN Multimedia

    We propose to conduct the first electron affinity (EA) measurements of the two elements astatine (At) and polonium (Po). Collinear photo-detachment spectroscopy will allow us to measure these quantities with an uncertainty limited only by the spectral line width of the laser. We plan to use negative ion beams of the two radioactive elements At and Po, which are only accessible on-line and at ISOLDE. The feasibility of our proposed method and the functionality of the experimental setup have been demonstrated at ISOLDE in off-line tests by the clear observation of the photo-detachment threshold for stable iodine. This proposal is based on our Letter of Intent I-148.

  16. Extrapolated intermediate Hamiltonian coupled-cluster approach: theory and pilot application to electron affinities of alkali atoms.

    Science.gov (United States)

    Eliav, Ephraim; Vilkas, Marius J; Ishikawa, Yasuyuki; Kaldor, Uzi

    2005-06-08

    The intermediate Hamiltonian (IH) coupled-cluster method makes possible the use of very large model spaces in coupled-cluster calculations without running into intruder states. This is achieved at the cost of approximating some of the IH matrix elements, which are not taken at their rigorous effective Hamiltonian (EH) value. The extrapolated intermediate Hamiltonian (XIH) approach proposed here uses a parametrized IH and extrapolates it to the full EH, with model spaces larger by several orders of magnitude than those possible in EH coupled-cluster methods. The flexibility and resistance to intruders of the IH approach are thus combined with the accuracy of full EH. Various extrapolation schemes are described. A pilot application to the electron affinities (EAs) of alkali atoms is presented, where converged EH results are obtained by XIH for model spaces of approximately 20,000 determinants; direct EH calculations converge only for a one-dimensional model space. Including quantum electrodynamic effects, the average XIH error for the EAs is 0.6 meV and the largest error is 1.6 meV. A new reference estimate for the EA of Fr is proposed at 486+/-2 meV.

  17. Density Functional Study of Structures and Electron Affinities of BrO4F/BrO4F-

    Directory of Open Access Journals (Sweden)

    Wei Li

    2009-07-01

    Full Text Available The structures, electron affinities and bond dissociation energies of BrO4F/BrO4F− species have been investigated with five density functional theory (DFT methods with DZP++ basis sets. The planar F-Br…O2…O2 complexes possess 3A' electronic state for neutral molecule and 4A' state for the corresponding anion. Three types of the neutral-anion energy separations are the adiabatic electron affinity (EAad, the vertical electron affinity (EAvert, and the vertical detachment energy (VDE. The EAad value predicted by B3LYP method is 4.52 eV. The bond dissociation energies De (BrO4F → BrO4-mF + Om (m = 1-4 and De- (BrO4F- → BrO4-mF- + Om and BrO4F- → BrO4-mF + Om- are predicted. The adiabatic electron affinities (EAad were predicted to be 4.52 eV for F-Br…O2…O2 (3A'← 4A' (B3LYP method.

  18. The calculation of vibrational intensities in forbidden electronic transitions.

    Science.gov (United States)

    Johnson, Philip M; Xu, Haifeng; Sears, Trevor J

    2006-10-28

    A method is described for the use of electronic structure and Franck-Condon factor programs in the calculation of the vibrational intensities in forbidden electronic transitions. Using the B 2B2-X 2B1 electronic transition of benzonitrile cation as a test case, transition moments were calculated using the symmetry adapted cluster/configuration interaction method at various points along the normal mode displacements of the molecule, from which transition moment derivatives were obtained. The transition moments were found to vary almost linearly with respect to the normal mode displacements. Using these, along with Franck-Condon factors, an expansion of the transition moment with respect to the normal coordinates provides a measure of vibrational intensities, including the effects of geometry change and Duschinsky rotation [Acta Physicochim. URSS 7, 551 (1937)]. Second order terms in the moment expansion are calculated, and it is determined that they must be included if the intensity of combination bands is to be properly obtained.

  19. Substituent effects on the electron affinities and ionization energies of tria-, penta-, and heptafulvenes: a computational investigation

    DEFF Research Database (Denmark)

    Dahlstrand, Christian; Yamazaki, Kaoru; Kilså, Kristine

    2010-01-01

    The extent of substituent influence on the vertical electron affinities (EAs) and ionization energies (IEs) of 43 substituted tria-, penta-, and heptafulvenes was examined computationally at the OVGF/6-311G(d)//B3LYP/6-311G(d) level of theory and compared with those of tetracyanoquinodimethane (T...

  20. Multiconfiguration calculations of electronic isotope shift factors in Al I

    CERN Document Server

    Filippin, Livio; Ekman, Jörgen; Fritzsche, Stephan; Godefroid, Michel; Jönsson, Per

    2016-01-01

    The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral aluminium. These electronic quantities together with observed isotope shifts between different pairs of isotopes provide the changes in mean-square charge radii of the atomic nuclei. Two computational approaches are adopted for the estimation of the mass- and field shift factors. Within these approaches, different models for electron correlation are explored in a systematic way to determine a reliable computational strategy and estimate theoretical uncertainties of the isotope shift factors.

  1. First Principles Calculations of Electronic Excitations in 2D Materials

    DEFF Research Database (Denmark)

    Rasmussen, Filip Anselm

    -thin electronics and high efficiency solar cells. Contrary to many other nano-materials, methods for large scale fabrication and patterning have already been demonstrated and the first real technological applications have already be showcased. Still the technology is very young and the number of well-studied 2D...... materials are few. However as the list of 2D materials is growing it is necessary to investigate their fundamental structural, electronic and optical properties. These are determined by the atomic and electronic structure of the materials that can quite accurately predicted by computational quantum...... as if it is being screened by the electrons in the material. This method has been very successful for calculating quasiparticle energies of bulk materials but results have been more varying for 2D materials. The reason is that the 2D confined electrons are less able to screen the added charge and some...

  2. The electron affinity difference in CdS/CuInSe{sub 2} solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Al Kuhaimi, Siham A. [Physics Department, Faculty of Education, Siteen St. Malaz, Riyadh-Saudi Arabia, Riyadh (Saudi Arabia)

    1998-03-16

    The electron affinity difference {Delta}E{sub c}={chi}{sub 1}-{chi}{sub 2}, in CdS/CuInSe{sub 2} solar cells fabricated by four different processes has been measured from observations of the variations of open-circuit voltages with temperature. For CdS/CuInSe{sub 2} cells the values of {Delta}E{sub c} lie between 0.20 and 0.30 eV and are found to be independent of the process of cell fabrication. The use of CdZnS in place of CdS reduces the value of {Delta}E{sub c} to slightly less than 0.1 eV. The method used for the measurement of {Delta}E{sub c} is very simple. The values of the saturation current I{sub 0} for the different types of cells have been estimated from the slopes of qV{sub oc} versus kT characteristics and compared with those obtained from ln I versus V curves. The values of I{sub 0} found for each cell by the two methods are in fair agreement

  3. Electron affinities of aromatic hydrocarbons and disproportionation of their radical-anions

    Energy Technology Data Exchange (ETDEWEB)

    Szwarc, M.

    1986-09-01

    Electron affinities of aromatic hydrocarbons measured in the gas-phase and in solutions are compared. The experimental methods used for their determination are briefly reviewed. The reduction yields the respective radical-anions. Radical-anions may undergo disproportionation, a reaction described by the scheme: 2A/sup -/ . , Cat/sup =/ in equilibrium A + A/sup 2-/, 2 Cat/sup +/, K/sub dipr/. The disproportionation constant, K/sub dipr/, is greatly affected by the nature of aromatic hydrocarbon, of the cation, and of the solvent. Variation of each of these factors is illustrated. Variation of the cation and solvent results in changes of the disproportionation constant as large as factors of 10/sup 25/. The causes of these variations are rationalized and discussed in terms of the respective ..delta..H and ..delta..S. Kinetics of disproportionation was investigated by flash-photolysis techniques. The experimental approach is described. The peculiarities of Ba salts deserved some discussion to clarify the nature of those salts. The effect of disproportionation on reactions of radical-anions are described: namely on cis-trans isomerization of stilbenes, on protonation of radical-anions of anthracene an perylene, on dissociation of radical anions of aromatic derivatives ethane, etc.

  4. Structural and electronic properties of perylene from first principles calculations.

    Science.gov (United States)

    Fedorov, I A; Zhuravlev, Y N; Berveno, V P

    2013-03-07

    The electronic structure of crystalline perylene has been investigated within the framework of density functional theory including van der Waals interactions. The computations of the lattice parameters and cohesive energy have good agreement with experimental values. We have also calculated the binding distance and energy of perylene dimers, using different schemes, which include van der Waals interactions.

  5. Three real-space discretization techniques in electronic structure calculations

    NARCIS (Netherlands)

    Torsti, T; Eirola, T; Enkovaara, J; Hakala, T; Havu, P; Havu, [No Value; Hoynalanmaa, T; Ignatius, J; Lyly, M; Makkonen, [No Value; Rantala, TT; Ruokolainen, J; Ruotsalainen, K; Rasanen, E; Saarikoski, H; Puska, MJ

    2006-01-01

    A characteristic feature of the state-of-the-art of real-space methods in electronic structure calculations is the diversity of the techniques used in the discretization of the relevant partial differential equations. In this context, the main approaches include finite-difference methods, various ty

  6. Real-time feedback from iterative electronic structure calculations

    CERN Document Server

    Vaucher, Alain C; Reiher, Markus

    2015-01-01

    Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and the necessity to provide data in fixed and short time intervals for real-time rendering. We introduce the concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback. In the context of real-time quantum chemistry, the mediator takes the form of a surrogate potential that has the same local shape as the first-principles potential and can be evaluated efficiently to deliver atomic forces as real-time feedback. The surrogate potential is updated continuously by electronic structure calculations and guarantees to provide a reliable response to the operator for any molecular structure. To demonstrate the application of iterative electronic structure methods in real-time reactivity exploration, we implement self-consistent semi-empirical methods as the data source and a...

  7. Electron impact double ionization of helium from classical trajectory calculations

    CERN Document Server

    Geyer, T

    2004-01-01

    With a recently proposed quasiclassical ansatz [Geyer and Rost, J. Phys. B 35 (2002) 1479] it is possible to perform classical trajectory ionization calculations on many electron targets. The autoionization of the target is prevented by a M\\o{}ller type backward--forward propagation scheme and allows to consider all interactions between all particles without additional stabilization. The application of the quasiclassical ansatz for helium targets is explained and total and partially differential cross sections for electron impact double ionization are calculated. In the high energy regime the classical description fails to describe the dominant TS1 process, which leads to big deviations, whereas for low energies the total cross section is reproduced well. Differential cross sections calculated at 250 eV await their experimental confirmation.

  8. The role of electron affinity in determining whether fullerenes catalyze or inhibit photooxidation of polymers for solar cells

    Energy Technology Data Exchange (ETDEWEB)

    Hoke, Eric T.; Sachs-Quintana, I.T.; Kauvar, Isaac; Mateker, William R.; Peters, Craig H.; McGehee, Michael D. [Department of Material Science and Engineering, Stanford University, 476 Lomita Mall, Stanford, CA 94305 (United States); Lloyd, Matthew T.; Nardes, Alexandre M.; Kopidakis, Nikos [National Renewable Energy Laboratory, 1617 Cole Blvd, Golden, CO 80401 (United States)

    2012-11-15

    Understanding the stability and degradation mechanisms of organic solar materials is critically important to achieving long device lifetimes. Here, an investigation of the photodegradation of polymer:fullerene blend films exposed to ambient conditions for a variety of polymer and fullerene derivative combinations is presented. Despite the wide range in polymer stabilities to photodegradation, the rate of irreversible polymer photobleaching in blend films is found to consistently and dramatically increase with decreasing electron affinity of the fullerene derivative. Furthermore, blends containing fullerenes with the smallest electron affinities photobleached at a faster rate than films of the pure polymer. These observations can be explained by a mechanism where both the polymer and fullerene donate photogenerated electrons to diatomic oxygen to form the superoxide radical anion which degrades the polymer. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  9. Monte-Carlo simulation of backscattered electrons in Auger electron spectroscopy. Part 1: Backscattering factor calculation

    Energy Technology Data Exchange (ETDEWEB)

    Tholomier, M.; Vicario, E.; Doghmane, N.

    1987-10-01

    The contribution of backscattered electrons to Auger electrons yield was studied with a multiple scattering Monte-Carlo simulation. The Auger backscattering factor has been calculated in the 5 keV-60 keV energy range. The dependence of the Auger backscattering factor on the primary energy and the beam incidence angle were determined. Spatial distributions of backscattered electrons and Auger electrons are presented for a point incident beam. Correlations between these distributions are briefly investigated.

  10. Role of the low-affinity binding site in electron transfer from cytochrome C to cytochrome C peroxidase.

    Science.gov (United States)

    Mei, Hongkang; Geren, Lois; Miller, Mark A; Durham, Bill; Millett, Francis

    2002-03-26

    The interaction of yeast iso-1-cytochrome c (yCc) with the high- and low-affinity binding sites on cytochrome c peroxidase compound I (CMPI) was studied by stopped-flow spectroscopy. When 3 microM reduced yCc(II) was mixed with 0.5 microM CMPI at 10 mM ionic strength, the Trp-191 radical cation was reduced from the high-affinity site with an apparent rate constant >3000 s(-1), followed by slow reduction of the oxyferryl heme with a rate constant of only 10 s(-1). In contrast, mixing 3 microM reduced yCc(II) with 0.5 microM preformed CMPI *yCc(III) complex led to reduction of the radical cation with a rate constant of 10 s(-1), followed by reduction of the oxyferryl heme in compound II with the same rate constant. The rate constants for reduction of the radical cation and the oxyferryl heme both increased with increasing concentrations of yCc(II) and remained equal to each other. These results are consistent with a mechanism in which both the Trp-191 radical cation and the oxyferryl heme are reduced by yCc(II) in the high-affinity binding site, and the reaction is rate-limited by product dissociation of yCc(III) from the high-affinity site with apparent rate constant k(d). Binding yCc(II) to the low-affinity site is proposed to increase the rate constant for dissociation of yCc(III) from the high-affinity site in a substrate-assisted product dissociation mechanism. The value of k(d) is 2000 s(-1) for the 2:1 complex at 10 mM ionic strength. The reaction of horse Cc(II) with CMPI was greatly inhibited by binding 1 equiv of yCc(III) to the high-affinity site, providing evidence that reduction of the oxyferryl heme involves electron transfer from the high-affinity binding site rather than the low-affinity site. The effects of CcP surface mutations on the dissociation rate constant indicate that the high-affinity binding site used for the reaction in solution is the same as the one identified in the yCc*CcP crystal structure.

  11. Intensity modulation with electrons: calculations, measurements and clinical applications.

    Science.gov (United States)

    Karlsson, M G; Karlsson, M; Zackrisson, B

    1998-05-01

    Intensity modulation of electron beams is one step towards truly conformal therapy. This can be realized with the MM50 racetrack microtron that utilizes a scanning beam technique. By adjusting the scan pattern it is possible to obtain arbitrary fluence distributions. Since the monitor chambers in the treatment head are segmented in both x- and y-directions it is possible to verify the fluence distribution to the patient at any time during the treatment. Intensity modulated electron beams have been measured with film and a plane parallel chamber and compared with calculations. The calculations were based on a pencil beam method. An intensity distribution at the multileaf collimator (MLC) level was calculated by superposition of measured pencil beams over scan patterns. By convolving this distribution with a Gaussian pencil beam, which has propagated from the MLC to the isocentre, a fluence distribution at isocentre level was obtained. The agreement between calculations and measurements was within 2% in dose or 1 mm in distance in the penumbra zones. A standard set of intensity modulated electron beams has been developed. These beams have been implemented in a treatment planning system and are used for manual optimization. A clinical example (prostate) of such an application is presented and compared with a standard irradiation technique.

  12. Intensity modulation with electrons: calculations, measurements and clinical applications

    Energy Technology Data Exchange (ETDEWEB)

    Karlsson, Magnus G.; Karlsson, Mikael [Department of Radiation Physics, Umeaa University, S-901 85 Umeaa (Sweden); Zackrisson, Bjoern [Department of Oncology, Umeaa University, S-901 85 Umeaa (Sweden)

    1998-05-01

    Intensity modulation of electron beams is one step towards truly conformal therapy. This can be realized with the MM50 racetrack microtron that utilizes a scanning beam technique. By adjusting the scan pattern it is possible to obtain arbitrary fluence distributions. Since the monitor chambers in the treatment head are segmented in both x- and y-directions it is possible to verify the fluence distribution to the patient at any time during the treatment. Intensity modulated electron beams have been measured with film and a plane parallel chamber and compared with calculations. The calculations were based on a pencil beam method. An intensity distribution at the multileaf collimator (MLC) level was calculated by superposition of measured pencil beams over scan patterns. By convolving this distribution with a Gaussian pencil beam, which has propagated from the MLC to the isocentre, a fluence distribution at isocentre level was obtained. The agreement between calculations and measurements was within 2% in dose or 1 mm in distance in the penumbra zones. A standard set of intensity modulated electron beams has been developed. These beams have been implemented in a treatment planning system and are used for manual optimization. A clinical example (prostate) of such an application is presented and compared with a standard irradiation technique. (author)

  13. First-Principles Calculations of Electron Transfer in Organic Molecules

    Science.gov (United States)

    Pati, Ranjit; Karna, Shashi P.

    2000-03-01

    Suitably tailored organic structures are considered potential candidates as components in molecular electronic devices. A common molecular architecture for electronics consists of an electron donor (D) and an electron acceptor (A) moiety bonded together by a chemically inert bridging moiety, called spacer (S). The D-S-A combination constitutes the basic component equivalent of a solid state capacitor. A useful physical property that determines the applicability of molecular structures in moletronics is the electron transfer (ET) rate, which is related, in a two-state approximation, to the coupling matrix between the two electronic states representing the localization of electrons. In an effort to model potential organic structures, we have calculated the ET coupling matrix elements in a number of D-, S-, and A-type organic molecules with the use of ab initio Hartree-Fock method and two different basis sets, namely an STO-3G and a double zeta plus polarization (DZP). A number of important findings have emerged from this study: (i) The ET coupling matrix strongly depends upon the geometrical arrangement of the molecular fragment(s) in the architecture. (ii) In an oligomeric chain, the ET matrix decreases exponentially with molecular length (number of monomer units). (iii) In cyclic alkanes, the magnitude of the ET coupling matrix decreases with increasing size of fused rings.

  14. Convergent close-coupling calculations of electron-helium scattering

    Energy Technology Data Exchange (ETDEWEB)

    Fursa, D.V.; Bray, I. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre

    1996-11-01

    We present a review of the recent electron-helium calculations and experiments concentrating on the extensive application of the convergent close-coupling (CCC) method. Elastic, excitation, and ionization processes are considered, as well as excitation of the metastable states. The present status of agreement between theory and experiment for elastic and discrete excitations of the ground state is, in our view, quite satisfactory. However, discrepancies for excitation of the metastable states are substantial and invite urgent attention. Application of the CCC method to the calculation of differential ionization cross sections is encouraging, but also shows some fundamental difficulties. (authors). 92 refs., 15 figs.

  15. Determination of Inelastic Mean Free Path by Electron Holography Along with Electron Dynamic Calculation

    Institute of Scientific and Technical Information of China (English)

    王岩国; 刘红荣; 杨奇斌; 张泽

    2003-01-01

    Off-axis electron holography in a field emission gun transmission-electron microscope and electron dynamic calculation are used to determine the absorption coefficient and inelastic mean free path (IMFP) of copper.Dependence of the phase shift of the exit electron wave on the specimen thickness is established by electron dynamic simulation. The established relationship makes it possible to determine the specimen thickness with the calculated phase shift by match of the phase shift measured in the reconstructed phase image. Based on the measured amplitudes in reconstructed exit electron wave and reference wave in the vacuum, the examined IMFP of electron with energy of 200kV in Cu is obtained to be 96nm.

  16. Calculation of surface dose in rotational total skin electron irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Pla, C.; Heese, R.; Pla, M.; Podgorsak, E.B.

    1984-07-01

    A single-field rotational total skin electron irradiation technique has recently been developed at the McGill University for treatment of skin malignancies. The dose received by a given surface point during rotation in a uniform large electron field depends on the radius of rotation of the surface point, on the local radius of curvature of the contour in the vicinity of the point of interest, and on the shadows cast by limbs (arms upon trunk or head and neck, and legs upon each other). A method for calculating the surface dose distribution on a patient is presented accounting for the various parameters affecting the dose. A series of measurements were performed with polystyrene and a humanoid phantom, and an excellent agreement between measured and calculated dose distributions was obtained.

  17. High-throughput calculation of protein-ligand binding affinities: modification and adaptation of the MM-PBSA protocol to enterprise grid computing.

    Science.gov (United States)

    Brown, Scott P; Muchmore, Steven W

    2006-01-01

    We have developed a system for performing computations on an enterprise grid using a freely available package for grid computing that allows us to harvest unused CPU cycles off of employee desktop computers. By modifying the traditional formulation of Molecular Mechanics with Poisson-Boltzmann Surface Area (MM-PBSA) methodology, in combination with a coarse-grain parallelized implementation suitable for deployment onto our enterprise grid, we show that it is possible to produce rapid physics-based estimates of protein-ligand binding affinities that have good correlation to experimental data. This is demonstrated by examining the correlation of our calculated binding affinities to experimental data and also by comparison to the correlation obtained from the binding-affinity calculations using traditional MM-PBSA that are reported in the literature.

  18. Using electron microscopy to calculate optical properties of biological samples

    OpenAIRE

    Wu, Wenli; Radosevich, Andrew J.; Eshein, Adam; Nguyen, The-Quyen; Yi, Ji; Cherkezyan, Lusik; Roy, Hemant K.; Szleifer, Igal; Backman, Vadim

    2016-01-01

    The microscopic structural origins of optical properties in biological media are still not fully understood. Better understanding these origins can serve to improve the utility of existing techniques and facilitate the discovery of other novel techniques. We propose a novel analysis technique using electron microscopy (EM) to calculate optical properties of specific biological structures. This method is demonstrated with images of human epithelial colon cell nuclei. The spectrum of anisotropy...

  19. Electronic structure calculations of ESR parameters of melanin units.

    Science.gov (United States)

    Batagin-Neto, Augusto; Bronze-Uhle, Erika Soares; Graeff, Carlos Frederico de Oliveira

    2015-03-21

    Melanins represent an important class of natural pigments present in plants and animals that are currently considered to be promising materials for applications in optic and electronic devices. Despite their interesting properties, some of the basic features of melanins are not satisfactorily understood, including the origin of their intrinsic paramagnetism. A number of experiments have been performed to investigate the electron spin resonance (ESR) response of melanin derivatives, but until now, there has been no consensus regarding the real structure of the paramagnetic centers involved. In this work, we have employed electronic structure calculations to evaluate the ESR parameters of distinct melanin monomers and dimers in order to identify the possible structures associated with unpaired spins in this biopolymer. The g-factors and hyperfine constants of the cationic, anionic and radicalar structures were investigated. The results confirm the existence of at least two distinct paramagnetic centers in melanin structure, identifying the chemical species associated with them and their roles in electrical conductivity.

  20. Ab initio calculations of yttrium nitride: structural and electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Zerroug, S.; Ali Sahraoui, F. [Universite Ferhat Abbas, Laboratoire d' Optoelectronique et Composants, Departement de Physique, Setif (Algeria); Bouarissa, N. [King Khalid University, Department of Physics, Faculty of Science, P.O. Box 9004, Abha (Saudi Arabia)

    2009-11-15

    Using first principles total energy calculations within the full-potential linearized augmented plane wave method, we have studied the structural and electronic properties of yttrium nitride (YN) in the three phases, namely wurtzite, caesium chloride and rocksalt structures. The calculations are performed at zero and under hydrostatic pressure. In agreement with previous findings, it is found that the favored phase for YN is the rocksalt-like structure. We predict that at zero pressure YN in the rocksalt structure is a semiconductor with an indirect bandgap of 0.8 eV. A phase transition from a rocksalt to a caesium chloride structure is found to occur at {proportional_to}134 GPa. Besides, a transition from an indirect ({gamma}-X) bandgap semiconductor to a direct (X-X) one is predicted at pressure of {proportional_to}84 GPa. For the electron effective mass of rocksalt YN, these are the first results, to our knowledge. The information derived from the present study may be useful for the use of YN as an active layer in electronic devices such as diodes and transistors. (orig.)

  1. Real-time feedback from iterative electronic structure calculations.

    Science.gov (United States)

    Vaucher, Alain C; Haag, Moritz P; Reiher, Markus

    2016-04-05

    Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm used and the necessity to provide data in fixed and short time intervals for real-time rendering. We introduce the concept of a mediator as a component able to deal with infrequent and unpredictable reference data to generate reliable feedback. In the context of real-time quantum chemistry, the mediator takes the form of a surrogate potential that has the same local shape as the first-principles potential and can be evaluated efficiently to deliver atomic forces as real-time feedback. The surrogate potential is updated continuously by electronic structure calculations and guarantees to provide a reliable response to the operator for any molecular structure. To demonstrate the application of iterative electronic structure methods in real-time reactivity exploration, we implement self-consistent semiempirical methods as the data source and apply the surrogate-potential mediator to deliver reliable real-time feedback.

  2. Regioisomer-specific electron affinities and electronic structures of C70 para-Adducts at polar and equatorial positions with (bromo)benzyl radicals: photoelectron spectroscopy and theoretical Study

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Gao-Lei; Li, Lei-Jiao; Li, Shu-Hui; Sun, Zhong-Ming; Gao, Xiang; Wang, Xue-Bin

    2016-07-28

    Negative ion photoelectron spectroscopy shows interesting regioisomer-specific electron affinities (EAs) of 2,5– and 7,23– para-adducts of C70 [(ArCH2)2C70] (Ar = Ph, o-, m-, and p-BrC6H4). Their EA values are larger than that of C70 by 5-150 meV with the 2,5– polar adducts’ EAs being higher than their corresponding 7,23– equatorial counterparts, exhibiting appreciable EA tunable ranges and regioisomer specificity. Density functional theory (DFT) calculations reproduce both the experimental EA values and EA trends very well.

  3. Correlated Electron Calculations with Hartree-Fock Scaling

    CERN Document Server

    Gebauer, Ralph; Car, Roberto

    2013-01-01

    We introduce an energy functional for ground-state electronic structure calculations with fundamental variables the natural spin orbitals and their joint occupation probabilities in an implied many-body trial wave function. We use a controlled approximation for the two-particle density matrix that greatly extends the accuracy compared to current functionals of the one-particle density matrix only. Algebraic scaling of computational cost with electron number is achieved in general, and Hartree-Fock scaling in the seniority-zero version of the theory. We present results obtained with the latter version for saturated small molecular systems for which highly accurate quantum chemical computations are available for comparison. The results are variational, capturing most of the correlation energy from equilibrium to dissociation.

  4. Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations.

    Science.gov (United States)

    Monastyrskii, Liubomyr S; Boyko, Yaroslav V; Sokolovskii, Bogdan S; Potashnyk, Vasylyna Ya

    2016-12-01

    An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range.

  5. Using electron microscopy to calculate optical properties of biological samples.

    Science.gov (United States)

    Wu, Wenli; Radosevich, Andrew J; Eshein, Adam; Nguyen, The-Quyen; Yi, Ji; Cherkezyan, Lusik; Roy, Hemant K; Szleifer, Igal; Backman, Vadim

    2016-11-01

    The microscopic structural origins of optical properties in biological media are still not fully understood. Better understanding these origins can serve to improve the utility of existing techniques and facilitate the discovery of other novel techniques. We propose a novel analysis technique using electron microscopy (EM) to calculate optical properties of specific biological structures. This method is demonstrated with images of human epithelial colon cell nuclei. The spectrum of anisotropy factor g, the phase function and the shape factor D of the nuclei are calculated. The results show strong agreement with an independent study. This method provides a new way to extract the true phase function of biological samples and provides an independent validation for optical property measurement techniques.

  6. An Emphasis of Electron Energy Calculation in Quantum Wells

    Institute of Scientific and Technical Information of China (English)

    GAOShao-Wen; CAOJun-Cheng; FENGSong-Lin

    2004-01-01

    We investigate various methods for the calculation of the electron energy in semiconductor quantum wells and focus on a matrix algorithm method. The results show better fitness of the factor -h2/2 э/эz 1/m*(z) э/эz than that of -h2/2 1/m*(z) э2/эz2 in the first part of the Schroedinger equation. The effect of nonparabolicity in the conduction band is also discussed.

  7. DFT calculation of core-electron binding energies

    Energy Technology Data Exchange (ETDEWEB)

    Takahata, Yuji; Chong, Delano P. E-mail: chong@chem.ubc.ca

    2003-11-01

    A total of 59 core-electron binding energies (CEBEs) were studied with the Amsterdam Density Functional Program (ADF) program and compared with the observed values. The results indicate that a polarized triple-zeta basis set of Slater-type orbitals is adequate for routine assessment of the performance of each method of computation. With such a basis set, seven density functionals were tested. In addition, the performance of 21 energy density functionals were computed from the density calculated with the statistical average of orbital potentials (SAOP). Among all the choices tested, the best density functional for core-electron binding energies of C to F turns out to be the combination of Perdew-Wang (1986) functional for exchange and the Perdew-Wang (1991) functional for correlation, confirming earlier studies based on contracted Gaussian-type orbitals. For this best functional, five Slater-type orbital basis sets were examined, ranging from polarized double-zeta quality to the largest set available in the ADF package. For the best functional with the best basis set, the average absolute deviation (AAD) of the calculated value from experiment is only 0.16 eV.

  8. Efficient Execution of Electronic Structure Calculations on SMP Clusters

    Energy Technology Data Exchange (ETDEWEB)

    Ustemirov, Nurzhan [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    Applications augmented with adaptive capabilities are becoming common in parallel computing environments. For large-scale scientific applications, dynamic adjustments to a computationally-intensive part may lead to a large pay-off in facilitating efficient execution of the entire application while aiming at avoiding resource contention. Application-specific knowledge, often best revealed during the run-time, is required to initiate and time these adjustments. In particular, General Atomic and Molecular Electronic Structure System (GAMESS) is a program for ab initio quantum chemistry that places significant demands on the high-performance computing platforms. Certain electronic structure calculations are characterized by high consumption of a particular resource, such as CPU, main memory, or disk I/O. This may lead to resource contention among concurrent GAMESS jobs and other programs in the dynamically changing environment. Thus, it is desirable to improve GAMESS calculations by means of dynamic adaptations. In this thesis, we show how an application- or algorithm-specific knowledge may play a significant role in achieving this goal. The choice of implementation is facilitated by a module-driven middleware easily integrated with GAMESS that assesses resource consumption and invokes GAMESS adaptations to the system environment. We show that the throughput of GAMESS jobs may be improved greatly as a result of such adaptations.

  9. Photodissociation of CCH: Classical trajectory calculations involving seven electronic states

    Science.gov (United States)

    Apaydın, Gökşin; Fink, William H.; Jackson, William M.

    2004-11-01

    The photodissociation dynamics of ethynyl radical, C2H, involving seven electronic states is studied by classical trajectory calculations. Initial values of the trajectories are selected based on relative absorption intensities calculated by Mebel et al. The energies and the derivatives are interpolated by three-dimensional cubic spline interpolator using an extended data pool. Mean square errors and standard deviations in interpolation of energies for 450 data points are found to be in the range 3.1×10-6-1.4×10-5 and 1.7×10-3-3.8×10-3 hartrees, respectively. The photofragments of C2 and H are produced mainly in the X 1Σg+, a 3Πu, b 3Σg-, c 3Σu+, A 1Πu, B 1Δg electronic states of C2 as product. The avoided crossings do not appear to be in the main dissociation pathways. The internal distributions are in good accord with the experimental results where comparison is possible, suggesting that the fragmentation mechanism of C2H2 into C2 and H is a two step process involving C2H radical as an intermediate with a life time long enough to allow complete collection of the phase space in the experiments.

  10. An electronic application for rapidly calculating Charlson comorbidity score

    Directory of Open Access Journals (Sweden)

    Jani Ashesh B

    2004-12-01

    Full Text Available Abstract Background Uncertainty regarding comorbid illness, and ability to tolerate aggressive therapy has led to minimal enrollment of elderly cancer patients into clinical trials and often substandard treatment. Increasingly, comorbid illness scales have proven useful in identifying subgroups of elderly patients who are more likely to tolerate and benefit from aggressive therapy. Unfortunately, the use of such scales has yet to be widely integrated into either clinical practice or clinical trials research. Methods This article reviews evidence for the validity of the Charlson Comorbidity Index (CCI in oncology and provides a Microsoft Excel (MS Excel Macro for the rapid and accurate calculation of CCI score. The interaction of comorbidity and malignant disease and the validation of the Charlson Index in oncology are discussed. Results The CCI score is based on one year mortality data from internal medicine patients admitted to an inpatient setting and is the most widely used comorbidity index in oncology. An MS Excel Macro file was constructed for calculating the CCI score using Microsoft Visual Basic. The Macro is provided for download and dissemination. The CCI has been widely used and validated throughout the oncology literature and has demonstrated utility for most major cancers. The MS Excel CCI Macro provides a rapid method for calculating CCI score with or without age adjustments. The calculator removes difficulty in score calculation as a limitation for integration of the CCI into clinical research. The simple nature of the MS Excel CCI Macro and the CCI itself makes it ideal for integration into emerging electronic medical records systems. Conclusions The increasing elderly population and concurrent increase in oncologic disease has made understanding the interaction between age and comorbid illness on life expectancy increasingly important. The MS Excel CCI Macro provides a means of increasing the use of the CCI scale in clinical

  11. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules I. Reference Data at the CCSD(T) Complete Basis Set Limit

    KAUST Repository

    Richard, Ryan M.

    2016-01-05

    © 2016 American Chemical Society. In designing organic materials for electronics applications, particularly for organic photovoltaics (OPV), the ionization potential (IP) of the donor and the electron affinity (EA) of the acceptor play key roles. This makes OPV design an appealing application for computational chemistry since IPs and EAs are readily calculable from most electronic structure methods. Unfortunately reliable, high-accuracy wave function methods, such as coupled cluster theory with single, double, and perturbative triples [CCSD(T)] in the complete basis set (CBS) limit are too expensive for routine applications to this problem for any but the smallest of systems. One solution is to calibrate approximate, less computationally expensive methods against a database of high-accuracy IP/EA values; however, to our knowledge, no such database exists for systems related to OPV design. The present work is the first of a multipart study whose overarching goal is to determine which computational methods can be used to reliably compute IPs and EAs of electron acceptors. This part introduces a database of 24 known organic electron acceptors and provides high-accuracy vertical IP and EA values expected to be within ±0.03 eV of the true non-relativistic, vertical CCSD(T)/CBS limit. Convergence of IP and EA values toward the CBS limit is studied systematically for the Hartree-Fock, MP2 correlation, and beyond-MP2 coupled cluster contributions to the focal point estimates.

  12. Dissociative electron transfer in polychlorinated aromatics. Reduction potentials from convolution analysis and quantum chemical calculations.

    Science.gov (United States)

    Romańczyk, Piotr P; Rotko, Grzegorz; Kurek, Stefan S

    2016-08-10

    Formal potentials of the first reduction leading to dechlorination in dimethylformamide were obtained from convolution analysis of voltammetric data and confirmed by quantum chemical calculations for a series of polychlorinated benzenes: hexachlorobenzene (-2.02 V vs. Fc(+)/Fc), pentachloroanisole (-2.14 V), and 2,4-dichlorophenoxy- and 2,4,5-trichlorophenoxyacetic acids (-2.35 V and -2.34 V, respectively). The key parameters required to calculate the reduction potential, electron affinity and/or C-Cl bond dissociation energy, were computed at both DFT-D and CCSD(T)-F12 levels. Comparison of the obtained gas-phase energies and redox potentials with experiment enabled us to verify the relative energetics and the performance of various implicit solvent models. Good agreement with the experiment was achieved for redox potentials computed at the DFT-D level, but only for the stepwise mechanism owing to the error compensation. For the concerted electron transfer/C-Cl bond cleavage process, the application of a high level coupled cluster method is required. Quantum chemical calculations have also demonstrated the significant role of the π*ring and σ*C-Cl orbital mixing. It brings about the stabilisation of the non-planar, C2v-symmetric C6Cl6˙(-) radical anion, explains the experimentally observed low energy barrier and the transfer coefficient close to 0.5 for C6Cl5OCH3 in an electron transfer process followed by immediate C-Cl bond cleavage in solution, and an increase in the probability of dechlorination of di- and trichlorophenoxyacetic acids due to substantial population of the vibrational excited states corresponding to the out-of-plane C-Cl bending at ambient temperatures.

  13. Structures and heats of formation of the neutral and ionic PNO, NOP, and NPO systems from electronic structure calculations

    Science.gov (United States)

    Grant, Daniel J.; Dixon, David A.; Kemeny, Andre E.; Francisco, Joseph S.

    2008-04-01

    High level ab initio electronic structure calculations using the coupled cluster CCSD(T) method with augmented correlation-consistent basis sets extrapolated to the complete basis set limit have been performed on the PNO, NOP, and NPO isomers and their corresponding anions and cations. Geometries for all species were optimized up through the aug-cc-pV(Q +d)Z level and vibrational frequencies were calculated with the aug-cc-pV(T +d)Z basis set. The most stable of the three isomers is NPO and it is predicted to have a heat of formation of 23.3kcal/mol. PNO is predicted to be only 1.7kcal/mol higher in energy. The calculated adiabatic ionization potential of NPO is 12.07eV and the calculated adiabatic electron affinity is 2.34eV. The calculated adiabatic ionization potential of PNO is 10.27eV and the calculated adiabatic electron affinity is only 0.24eV. NOP is predicted to be much higher in energy by 29.9kcal/mol. The calculated rotational constants for PNO and NPO should allow for these species to be spectroscopically distinguished. The adiabatic bond dissociation energies for the P N, P O, and N O bonds in NPO and PNO are the same within ˜10kcal/mol and fall in the range of 72-83kcal/mol.

  14. Benchmark theoretical study of the ionization energies, electron affinities and singlet-triplet energy gaps of azulene, phenanthrene, pyrene, chrysene and perylene

    Energy Technology Data Exchange (ETDEWEB)

    Huzak, M. [Theoretical Chemistry and Molecular Modelling, Hasselt University, Agoralaan, Gebouw D, B-3590 Diepenbeek (Belgium); Hajgato, B. [General Chemistry Division, Free University of Brussels (VUB), Pleinlaan 2, B-1050 Brussels (Belgium); Deleuze, M.S., E-mail: michael.deleuze@uhasselt.be [Theoretical Chemistry and Molecular Modelling, Hasselt University, Agoralaan, Gebouw D, B-3590 Diepenbeek (Belgium)

    2012-10-08

    Highlights: Black-Right-Pointing-Pointer Electronic properties of aromatic hydrocarbons are computed at benchmark levels. Black-Right-Pointing-Pointer Electron correlation has a very strong influence on the computed results. Black-Right-Pointing-Pointer The role of structural relaxation and zero-point vibrations is highlighted. Black-Right-Pointing-Pointer We approach chemical accuracy, using the principles of a focal point analysis. -- Abstract: The vertical and adiabatic singlet-triplet energy gaps, electron affinities and ionization energies of azulene, phenanthrene, pyrene, chrysene, and perylene are computed by applying the principles of a focal point analysis onto a series of single-point calculations at the level of Hartree-Fock theory, second-, third-, and fourth-order Moller-Plesset perturbation theory, as well as coupled cluster theory including single, double and perturbative triple excitations, in conjunction with correlation consistent basis sets of improving quality. Results are supplemented with an extrapolation to the limit of an asymptotically complete basis set. According to our best estimates, azulene, phenanthrene, pyrene, chrysene, and perylene exhibit adiabatic singlet-triplet energy gaps of 1.79, 2.92, 2.22, 2.79 and 1.71 eV, respectively. In the same order, the corresponding adiabatic electron affinities (EAs) amount to 0.71, -0.08, -0.40, 0.24, and 0.87 eV, whereas benchmark values equal to 7.43, 8.01, 7.48, 7.66 and 7.15 eV, are found for the adiabatic ionization energies.

  15. Developing conjugated polymers with high electron affinity by replacing a C-C unit with a B←N unit.

    Science.gov (United States)

    Dou, Chuandong; Ding, Zicheng; Zhang, Zijian; Xie, Zhiyuan; Liu, Jun; Wang, Lixiang

    2015-03-16

    The key parameters of conjugated polymers are lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energy levels. Few approaches can simultaneously lower LUMO and HOMO energy levels of conjugated polymers to a large extent (>0.5 eV). Disclosed herein is a novel strategy to decrease both LUMO and HOMO energy levels of conjugated polymers by about 0.6 eV through replacement of a C-C unit by a B←N unit. The replacement makes the resulting polymer transform from an electron donor into an electron acceptor, and is proven by fluorescence quenching experiments and the photovoltaic response. This work not only provides an effective approach to tune the LUMO/HOMO energy levels of conjugated polymers, but also uses organic boron chemistry as a new toolbox to develop conjugated polymers with high electron affinity for polymer optoelectronic devices.

  16. Gradient type optimization methods for electronic structure calculations

    CERN Document Server

    Zhang, Xin; Wen, Zaiwen; Zhou, Aihui

    2013-01-01

    The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called self-consistent field (SCF) iteration. A common observation is that the convergence of SCF is not clear theoretically while approaches with convergence guarantee for solving the latter are often not competitive to SCF numerically. In this paper, we study gradient type methods for solving the direct minimization problem by constructing new iterations along the gradient on the Stiefel manifold. Global convergence (i.e., convergence to a stationary point from any initial solution) as well as local convergence rate follows from the standard theory for optimization on manifold directly. A major computational advantage is that the computation of linear eigenvalue problems is no longer needed. The main costs of our approaches arise from the assembling of the total energy functional and its grad...

  17. Calculation of Electron Beam Potential Energy from RF Photocathode Gun

    CERN Document Server

    Liu Wan Ming; Power, John G; Wang, Haitao

    2005-01-01

    In this paper, we consider the contribution of potential energy to beam dynamics as simulated by PARMELA at low energies (10 - 30MeV). We have developed a routine to calculate the potential energy of the relativistic electron beam using the static coulomb potential in the rest frame (first order approximation as in PARMELA). We found that the potential energy contribution to the beam dynamics could be very significant, particularly with high charge beams generated by an RF photocathode gun. Our results show that when the potential energy is counted correctly and added to the kinetic energy from PARMELA, the total energy is conserved. Simulation results of potential and kinetic energies for short beams (~1 mm) at various charges (1 - 100 nC) generated by a high current RF photocathode gun are presented.

  18. Electronic structure calculations toward new potentially AChE inhibitors

    Science.gov (United States)

    de Paula, A. A. N.; Martins, J. B. L.; Gargano, R.; dos Santos, M. L.; Romeiro, L. A. S.

    2007-10-01

    The main purpose of this study was the use of natural non-isoprenoid phenolic lipid of cashew nut shell liquid from Anacardium occidentale as lead material for generating new potentially candidates of acetylcholinesterase inhibitors. Therefore, we studied the electronic structure of 15 molecules derivatives from the cardanol using the following groups: methyl, acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, N, N-diethylamine, piperidine, pyrrolidine, and N-benzylamine. The calculations were performed at RHF level using 6-31G, 6-31G(d), 6-31+G(d) and 6-311G(d,p) basis functions. Among the proposed compounds we found that the structures with substitution by acetyl, N, N-dimethylcarbamoyl, N, N-dimethylamine, and pyrrolidine groups were better correlated to rivastigmine indicating possible activity.

  19. Capturing enveloped viruses on affinity grids for downstream cryo-electron microscopy applications

    Science.gov (United States)

    Electron microscopy cryo-electron microscopy and cryo-electron tomography are essential techniques used for characterizing basic virus morphology and determining the three-dimensional structure of viruses. Enveloped viruses, which contain an outer lipoprotein coat, constitute the largest group of pa...

  20. Adaptations in Electronic Structure Calculations in Heterogeneous Environments

    Energy Technology Data Exchange (ETDEWEB)

    Talamudupula, Sai [Iowa State Univ., Ames, IA (United States)

    2011-01-01

    Modern quantum chemistry deals with electronic structure calculations of unprecedented complexity and accuracy. They demand full power of high-performance computing and must be in tune with the given architecture for superior e ciency. To make such applications resourceaware, it is desirable to enable their static and dynamic adaptations using some external software (middleware), which may monitor both system availability and application needs, rather than mix science with system-related calls inside the application. The present work investigates scienti c application interlinking with middleware based on the example of the computational chemistry package GAMESS and middleware NICAN. The existing synchronous model is limited by the possible delays due to the middleware processing time under the sustainable runtime system conditions. Proposed asynchronous and hybrid models aim at overcoming this limitation. When linked with NICAN, the fragment molecular orbital (FMO) method is capable of adapting statically and dynamically its fragment scheduling policy based on the computing platform conditions. Signi cant execution time and throughput gains have been obtained due to such static adaptations when the compute nodes have very di erent core counts. Dynamic adaptations are based on the main memory availability at run time. NICAN prompts FMO to postpone scheduling certain fragments, if there is not enough memory for their immediate execution. Hence, FMO may be able to complete the calculations whereas without such adaptations it aborts.

  1. Density functional calculations for structural, electronic, and magnetic properties of gadolinium-oxide clusters

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, H. K.; Chen, H., E-mail: chenh@swu.edu.cn; Tian, C. L.; Kuang, A. L.; Wang, J. Z. [School of Physical Science and Technology, Southwest University, Chongqing 400715 (China)

    2014-04-21

    Gadolinium-oxide clusters in various sizes and stoichiometries have been systematically studied by employing the density functional theory with the generalized gradient approximation. The clusters in bulk stoichiometry are relatively more stable and their binding energies increase with the increasing size. Stoichiometric (Gd{sub 2}O{sub 3}){sub n} clusters of n = 1–3 prefer cage-like structures, whereas the clusters of n = 4–30 prefer compact structures layered by wedge-like units and exhibit a rough feature toward the bulk-like arrangement with small disorders of atomic positions. The polyhedral-cages analogous to carbon-fullerenes are stable isomers yet not the minimum energy configurations. Their stabilities can be improved by embedding one oxygen atom or a suitable cage to form core-shell configurations. The mostly favored antiferromagnetic couplings between adjacent Gd atoms are nearly degenerated in energy with their ferromagnetic couplings, resulting in super-paramagnetic characters of gadolinium-oxide clusters. The Ruderman-Kittel-Kasuya-Yosida (RKKY)-type mechanism together with the superexchange-type mechanism plays cooperation role for the magnetic interactions in clusters. We present, as a function of n, calculated binding energies, ionization potential, electron affinity, and electronic dipole moment.

  2. Computational method for general multicenter electronic structure calculations.

    Science.gov (United States)

    Batcho, P F

    2000-06-01

    Here a three-dimensional fully numerical (i.e., chemical basis-set free) method [P. F. Batcho, Phys. Rev. A 57, 6 (1998)], is formulated and applied to the calculation of the electronic structure of general multicenter Hamiltonian systems. The numerical method is presented and applied to the solution of Schrödinger-type operators, where a given number of nuclei point singularities is present in the potential field. The numerical method combines the rapid "exponential" convergence rates of modern spectral methods with the multiresolution flexibility of finite element methods, and can be viewed as an extension of the spectral element method. The approximation of cusps in the wave function and the formulation of multicenter nuclei singularities are efficiently dealt with by the combination of a coordinate transformation and a piecewise variational spectral approximation. The complete system can be efficiently inverted by established iterative methods for elliptical partial differential equations; an application of the method is presented for atomic, diatomic, and triatomic systems, and comparisons are made to the literature when possible. In particular, local density approximations are studied within the context of Kohn-Sham density functional theory, and are presented for selected subsets of atomic and diatomic molecules as well as the ozone molecule.

  3. Considerations of beta and electron transport in internal dose calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bolch, W.E.; Poston, J.W. Sr.

    1990-12-01

    Ionizing radiation has broad uses in modern science and medicine. These uses often require the calculation of energy deposition in the irradiated media and, usually, the medium of interest is the human body. Energy deposition from radioactive sources within the human body and the effects of such deposition are considered in the field of internal dosimetry. In July of 1988, a three-year research project was initiated by the Nuclear Engineering Department at Texas A M University under the sponsorship of the US Department of Energy. The main thrust of the research was to consider, for the first time, the detailed spatial transport of electron and beta particles in the estimation of average organ doses under the Medical Internal Radiation Dose (MIRD) schema. At the present time (December of 1990), research activities are continuing within five areas. Several are new initiatives begun within the second or third year of the current contract period. They include: (1) development of small-scale dosimetry; (2) development of a differential volume phantom; (3) development of a dosimetric bone model; (4) assessment of the new ICRP lung model; and (5) studies into the mechanisms of DNA damage. A progress report is given for each of these tasks within the Comprehensive Report. In each case, preliminary results are very encouraging and plans for further research are detailed within this document.

  4. Enrichment and Analysis of Nonenzymatically Glycated Peptides: Boronate Affinity Chromatography Coupled with Electron-Transfer Dissociation Mass Spectrometry

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Qibin; Tang, Ning; Brock, Jonathan W.; Mottaz, Heather M.; Ames, Jennifer M.; Baynes, John; Smith, Richard D.; Metz, Thomas O.

    2007-06-01

    Non-enzymatic glycation of peptides and proteins by D-glucose has important implications in the pathogenesis of diabetes mellitus, particularly in the development of diabetic complications. However, no effective high-throughput methods exist for identifying proteins containing this low abundance post-translational modification in bottom-up proteomic studies. In this report, phenylboronate affinity chromatography was used in a two-step enrichment scheme to selectively isolate first glycated proteins and then glycated, tryptic peptides from human serum glycated in vitro. Enriched peptides were subsequently analyzed by alternating electron transfer dissociation (ETD) and collision induced dissociation (CID) tandem mass spectrometry. It was observed that ETD fragmentation mode resulted in a significantly higher number of glycated peptide identifications (87.6% of all identified peptides) versus CID mode (17.0% of all identified peptides), when utilizing dual glycation enrichment on both the protein and peptide level. This study illustrates that phenylboronate affinity chromatography coupled with LC-MS/MS with ETD as the fragmentation mode is an efficient approach for analyses of glycated proteins and can have broad applications in studies of diabetes mellitus.

  5. Computational prediction of binding affinity for CYP1A2-ligand complexes using empirical free energy calculations

    DEFF Research Database (Denmark)

    Poongavanam, Vasanthanathan; Olsen, Lars; Jørgensen, Flemming Steen;

    2010-01-01

    , and methods based on statistical mechanics. In the present investigation, we started from an LIE model to predict the binding free energy of structurally diverse compounds of cytochrome P450 1A2 ligands, one of the important human metabolizing isoforms of the cytochrome P450 family. The data set includes both...... substrates and inhibitors. It appears that the electrostatic contribution to the binding free energy becomes negligible in this particular protein and a simple empirical model was derived, based on a training set of eight compounds. The root mean square error for the training set was 3.7 kJ/mol. Subsequent......Predicting binding affinities for receptor-ligand complexes is still one of the challenging processes in computational structure-based ligand design. Many computational methods have been developed to achieve this goal, such as docking and scoring methods, the linear interaction energy (LIE) method...

  6. Studies on structures and electron affinities of the simplest alkyl dithio radicals and their anions with gaussian-3 theory and density functional theory.

    Science.gov (United States)

    Gao, Aifang; Du, Hongli; Li, Aiguo; Pei, Huiyi

    2013-06-01

    The equilibrium geometries and electron affinities of the R-SS/R-SS(-)(R=CH₃, C₂H₅, n-C₃H7, i-C₃H₇, n-C₄H₉, t-C₄H₉, n-C₅H₁₁) species have been studied using the higher level of the Gaussian-3(G3) theory and 21 carefully calibrated pure and hybrid density functionals (five generalized gradient approximation (GGA) methods, seven hybrid GGAs, three meta GGA methods, and six hybrid meta GGAs) in conjunction with diffuse function augmented double-ζ plus polarization (DZP++) basis sets. The geometries are fully optimized with each method and discussed. The reliable adiabatic electron affinity has been presented by means of the high level of G3 technique. With the DZP++ DFT method, three measures of neutral/anion energy differences reported in this work are the adiabatic electron affinity, the vertical electron affinity, and the vertical detachment energy. The adiabatic electron affinities, obtained at the BP86, M05-2X, B3LYP, M06, B98, M06-2X, mPW1PW91, HCTH, B97-1, M05, PBE1PBE, and VSXC methods, are in agreement with the G3 results. These methods perform better for EA prediction and are considered to be reliable.

  7. An initio computation of electron affinities of substituted benzalacetophenones (chalcones): a new approach to substituent effects in organic electrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Hicks, L.D.; Fry, A.J.; Kurzweil, V.C. [Wesleyan University, Middletown, CT (United States). Chemistry Dept.

    2004-12-15

    The electron affinities (EAs) of a training set of 29 monosubstituted benzalacetophenones (chalcones) were computed at the ab initio density functional B3LYP/6-31G level of theory. The EAs and experimental reduction potentials of the training set are highly linearly correlated (correlation coefficient of 0.969 and standard deviation of 10.8 mV). An additional 72 di-, tri-, and tetrasubstituted chalcones were then synthesized. Their reduction potentials were predicted from computed EAs using the linear correlation derived from the training set. Agreement between the experimental and computed reduction potentials is remarkably good, with a standard deviation of less than 22 mV for this very large set of substances whose potentials extend over a range of almost 700 mV. (author)

  8. Ab initio computation of electron affinities of substituted benzalacetophenones (chalcones): a new approach to substituent effects in organic electrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Hicks, L.D.; Fry, A.J.; Kurzweil, V.C. [Wesleyan Univ., Middletown, CT (United States). Hall-Atwater Lab.

    2004-12-15

    The electron affinities (EAs) of a training set of 29 monosubstituted benzalacetophenones (chalcones) were computed at the ab initio density functional B3LYP/6-31G* level of theory. The EAs and experimental reduction potentials of the training set are highly linearly correlated (correlation coefficient of 0.969 and standard deviation of 10.8 mV). An additional 72 di-, tri-, and tetrasubstituted chalcones were then synthesized. Their reduction potentials were predicted from computed EAs using the linear correlation derived from the training set. Agreement between the experimental and computed reduction potentials is remarkably good, with a standard deviation of less than 22 mV for this very large set of substances whose potentials extend over a range of almost 700 mV. (Author)

  9. Pulse radiolysis studies on the release of cytotoxins from electron affinic anticancer prodrugs following their one-electron reduction

    Energy Technology Data Exchange (ETDEWEB)

    Anderson, R.F.; Ware, D.C.; Denny, W.A.; Lee, H.; Tercel, M.; Wilson, W.R. [Auckland Univ. (New Zealand)

    1996-12-31

    New approaches to killing chemoresistant and radioresistant hypoxic cells of solid tumours include the selective release of potent cytotoxins from relatively non-toxic prodrugs through reductive metabolism and/or radiolytic reduction. Central to these studies, is an understanding of the mechanism of cytotoxin release and the basis of hypoxia-selectivity, since such information can be used to design compounds of high potency against solid tumours. Pulse radiolysis studies can offer unique insights into these underlying mechanisms in aqueous solution through the determination of thermodynamic one-electron reduction potentials of the prodrugs, rate constants for the formation and spectral charaterization of one-electron reduced prodrugs, the kinetics release of the cytotoxins from one-electron reduced prodrugs and the influence of molecular oxygen on the obligate radical intermediates. A series of different triggers, which are found to vary greatly in the rate constant for release of the effectors upon one-electron reduction of the prodrugs, will be discussed. Release of effector from a prodrug does not solely depend upon the type of trigger but can also be dependent on the type of linker and released effector. For example, whereas fast quantitative release of the mustard effector mechlorethamine is seen from the quaternary nitroimidazole upon one electron reduction, release of N-[2-(dimethylamino)ethyl] acridine-4-carboxamide (DACA), requires a higher level of reduction of the same trigger. Release of cytotoxic ligands from metal complexes requires that the metal centre is reduced. When the metal centre is lower than DACA bound as a ligand, reduction is seen to occur solely on the ligand without release from the metal centre. 1 ref., 1 fig.

  10. Transmission zero in a quantum dot with strong electron-electron interaction: Perturbative conductance calculations

    Science.gov (United States)

    Kim, Sejoong; Lee, Hyun-Woo

    2006-05-01

    A pioneering experiment [E. Schuster, E. Buks, M. Heiblum, D. Mahalu, V. Umansky, and Hadas Shtrikman, Nature 385, 417 (1997)] reported the measurement of the transmission phase of an electron traversing a quantum dot and found the intriguing feature of a sudden phase drop in the conductance valleys. Based on the Friedel sum rule for a spinless effective one-dimensional system, it has been previously argued [H.-W. Lee, Phys. Rev. Lett. 82, 2358 (1999)] that the sudden phase drop should be accompanied by the vanishing of the transmission amplitude, or transmission zero. Here we address roles of strong electron-electron interactions on the electron transport through a two-level quantum dot where one level couples with the leads much more strongly than the other level does [P. G. Silvestrov and Y. Imry, Phys. Rev. Lett. 85, 2565 (2000)]. We perform a perturbative conductance calculation with an explicit account of large charging energy and verify that the resulting conductance exhibits transmission zero, in agreement with the analysis based on the Friedel sum rule.

  11. Calculation of molecular response properties with the second-order coupled perturbed electron propagator

    Energy Technology Data Exchange (ETDEWEB)

    Deleuze, M.S.; Pickup, B.T.; Wilton, D.J.

    2000-04-05

    The authors present the theory of the electron propagator perturbed by an external electric field and show how it can be used to calculate a variety of one-electron linear response properties that are accurate through second order in electron correlation. Some illustrative calculations are discussed.

  12. Calculations of energies and absolute intensities of Auger electrons and X-rays arising from electron capture decay

    Institute of Scientific and Technical Information of China (English)

    ZHOU Chun-Mei; WU Zhen-Dong; HUANG Xiao-Long

    2005-01-01

    Calculations of energies and absolute intensities of Auger electron and X-ray arising from electron capture are introduced briefly. The calculation codes and main process are also presented. The application is also given by taking 55Fe ε decay as an example.

  13. Large work function reduction by adsorption of a molecule with a negative electron affinity: pyridine on ZnO(1010).

    Science.gov (United States)

    Hofmann, Oliver T; Deinert, Jan-Christoph; Xu, Yong; Rinke, Patrick; Stähler, Julia; Wolf, Martin; Scheffler, Matthias

    2013-11-07

    Using thermal desorption and photoelectron spectroscopy to study the adsorption of pyridine on ZnO(1010), we find that the work function is significantly reduced from 4.5 eV for the bare ZnO surface to 1.6 eV for one monolayer of adsorbed pyridine. Further insight into the interface morphology and binding mechanism is obtained using density functional theory. Although semilocal density functional theory provides unsatisfactory total work functions, excellent agreement of the work function changes is achieved for all coverages. In a closed monolayer, pyridine is found to bind to every second surface Zn atom. The strong polarity of the Zn-pyridine bond and the molecular dipole moment act cooperatively, leading to the observed strong work function reduction. Based on simple alignment considerations, we illustrate that even larger work function modifications should be achievable using molecules with negative electron affinity. We expect the application of such molecules to significantly reduce the electron injection barriers at ZnO/organic heterostructures.

  14. Quasiparticle GW calculations within the GPAW electronic structure code

    DEFF Research Database (Denmark)

    Hüser, Falco

    properties are to a large extent governed by the physics on the atomic scale, that means pure quantum mechanics. For many decades, Density Functional Theory has been the computational method of choice, since it provides a fairly easy and yet accurate way of determining electronic structures and related......The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...... with respect to the system one wants to investigate by choosing a certain functional or by tuning parameters. A succesful alternative is the so-called GW approximation. It is mathematically precise and gives a physically well-founded description of the complicated electron interactions in terms of screening...

  15. Electronic-structure calculations of large cadmium chalcogenide nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Frenzel, Johannes [Lehrstuhl fuer Theoretische Chemie, Ruhr-Universitaet Bochum (Germany); Joswig, Jan-Ole [Physikalische Chemie, Technische Universitaet Dresden (Germany)

    2012-02-15

    In this paper, we will review our studies of large cadmium chalcogenide nanoparticles and present some new results on cadmium telluride systems. All calculations have been performed using density-functional based methods. The studies deal with the structural properties of saturated and unsaturated nanoparticles where the surfactants generally are hydrogen atoms or thiol groups. We have focused on the investigation of the density of states, the Mulliken charges, the eigenvalue spectra, and the spatial distributions of the frontier orbitals. Optical excitation spectra of pure CdS and CdSe/CdS core-shell systems have been calculated using a linear-response formalism. The reviewed studies are compared to the state of the art of modeling large cadmium chalcogenide particles. Optical excitations in large saturated cadmium chalcogenide nanoparticles with several thousand atoms. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  16. Spectral-Product Methods for Electronic Structure Calculations (Postprint)

    Science.gov (United States)

    2007-06-12

    and electronically excited potential energy surfaces in Monte Carlo and molecular dynamics simula- tions of singly doped inert-gas clusters [27], the...Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347 3. Pauli W (1925) Z Physik 31:765 4. Heisenberg W (1926) Z...Physik 38:411 5. Heisenberg W (1926) Z Physik 39:499 6. Heisenberg W (1926) Z Physik 40:501 7. Dirac PAM (1926) Proc R Soc (London) A 112:661 8

  17. Parquet decomposition calculations of the electronic self-energy

    Science.gov (United States)

    Gunnarsson, O.; Schäfer, T.; LeBlanc, J. P. F.; Merino, J.; Sangiovanni, G.; Rohringer, G.; Toschi, A.

    2016-06-01

    The parquet decomposition of the self-energy into classes of diagrams, those associated with specific scattering processes, can be exploited for different scopes. In this work, the parquet decomposition is used to unravel the underlying physics of nonperturbative numerical calculations. We show the specific example of dynamical mean field theory and its cluster extensions [dynamical cluster approximation (DCA)] applied to the Hubbard model at half-filling and with hole doping: These techniques allow for a simultaneous determination of two-particle vertex functions and self-energies and, hence, for an essentially "exact" parquet decomposition at the single-site or at the cluster level. Our calculations show that the self-energies in the underdoped regime are dominated by spin-scattering processes, consistent with the conclusions obtained by means of the fluctuation diagnostics approach [O. Gunnarsson et al., Phys. Rev. Lett. 114, 236402 (2015), 10.1103/PhysRevLett.114.236402]. However, differently from the latter approach, the parquet procedure displays important changes with increasing interaction: Even for relatively moderate couplings, well before the Mott transition, singularities appear in different terms, with the notable exception of the predominant spin channel. We explain precisely how these singularities, which partly limit the utility of the parquet decomposition and, more generally, of parquet-based algorithms, are never found in the fluctuation diagnostics procedure. Finally, by a more refined analysis, we link the occurrence of the parquet singularities in our calculations to a progressive suppression of charge fluctuations and the formation of a resonance valence bond state, which are typical hallmarks of a pseudogap state in DCA.

  18. R-matrix calculation of low-energy electron collisions with LiH

    Energy Technology Data Exchange (ETDEWEB)

    Antony, B K [Centre of Molecular and Optical Sciences, Open University, Milton Keynes (United Kingdom); Joshipura, K N [Department of Physics, Sardar Patel University, Vallabh Vidyanagar, 388 120 Gujarat (India); Mason, N J [Centre of Molecular and Optical Sciences, Open University, Milton Keynes (United Kingdom); Tennyson, Jonathan [Department of Physics and Astronomy, University College London, Gower St., London WC1E 6BT (United Kingdom)

    2004-04-28

    Calculations are performed for electron scattering from LiH. These show that use of a close-coupled expansion gives results significantly different from calculations performed at the static exchange level employed in all previous calculations. In particular the close-coupled calculations find a Feshbach resonance which follows the first excited, a{sup 3}{sigma}{sup -}, state curve. This resonance could provide a route to dissociative attachment and electron impact vibrational excitation. Elastic scattering cross sections, which are very large, as well as inelastic cross sections for excitation to the four lowest electronically excited states are presented as a function of LiH bond length.

  19. First-principles calculation of structural and electronic properties of memantine (Alzheimer's disease) and adamantane (anti-flu) drugs

    Science.gov (United States)

    Middleton, Kirsten; Zhang, Guoping; George, Thomas F.

    2012-02-01

    Memantine is currently used as a treatment for mild to severe Alzheimer's disease, although its functionality is complicated. Using various density functional theory calculations and basis sets, we first examine memantine alone and then add ions which are present in the human body. This provides clues as to how the compound may react in the calcium ion channel, where it is believed to treat the disease. In order to understand the difference between calcium and magnesium ions interacting with memantine, we compute the electron affinity of each complex. We find that memantine is more strongly attracted to magnesium ions than calcium ions within the channel. By observing the HOMO-LUMO gap within memantine in comparison to adamantane, we find that memantine is more excitable than the anti-flu drug. We believe these factors to affect the efficiency of memantine as a treatment of Alzheimer's disease.

  20. Calculations for electron-impact excitation and ionization of beryllium

    Science.gov (United States)

    Zatsarinny, Oleg; Bartschat, Klaus; Fursa, Dmitry V.; Bray, Igor

    2016-12-01

    The B-spline R-matrix and the convergent close-coupling methods are used to study electron collisions with neutral beryllium over an energy range from threshold to 100 eV. Coupling to the target continuum significantly affects the results for transitions from the ground state, but to a lesser extent the strong transitions between excited states. Cross sections are presented for selected transitions between low-lying physical bound states of beryllium, as well as for elastic scattering, momentum transfer, and ionization. The present cross sections for transitions from the ground state from the two methods are in excellent agreement with each other, and also with other available results based on nonperturbative convergent pseudostate and time-dependent close-coupling models. The elastic cross section at low energies is dominated by a prominent shape resonance. The ionization from the {(2s2p)}3P and {(2s2p)}1P states strongly depends on the respective term. The current predictions represent an extensive set of electron scattering data for neutral beryllium, which should be sufficient for most modeling applications.

  1. How reliable are gas-phase proton affinity values of small carbanions? A comparison of experimental data with values calculated using Gaussian-3 and CBS compound methods

    Science.gov (United States)

    Danikiewicz, Witold

    2009-08-01

    Gas-phase proton affinities (PA) of a series of 25 small, aliphatic carbanions were computed using different Gaussian-3 methods: G3, G3(B3LYP), G3(MP2) and G3(MP2, B3LYP) and Complete Basis Set Extrapolation methods: CBS-4M, CBS-Q, CBS-QB3, and CBS-APNO. The results were compared with critically selected experimental data. The analysis of the results shows that for the majority of the studied molecules all compound methods (Gaussian-3 and CBS), except for CBS-4M, give comparable results, which differ no more than +/-2 kcal mol-1 from the experimental data. Taking into account the calculation time, G3(MP2) and G3(MP2, B3LYP) methods offer the best compromise between accuracy and computational cost. As an additional proof, the results obtained by these two methods were compared with the values obtained using CCSD(T) ab initio method with large basis set. It was found also that some of the published experimental data are erroneous and should be corrected. The results described in this work show that for the majority of the studied compounds PA values calculated using compound methods can be used with the same or even higher confidence as the experimental ones because even the largest differences between Gaussian-3 and CBS methods listed above are still comparable with the accuracy of the typical PA measurements.

  2. A nonperturbative calculation of the electron's magnetic moment

    Science.gov (United States)

    Brodsky, S. J.; Franke, V. A.; Hiller, J. R.; McCartor, G.; Paston, S. A.; Prokhvatilov, E. V.

    2004-12-01

    In principle, the complete spectrum and bound-state wave functions of a quantum field theory can be determined by finding the eigenvalues and eigensolutions of its light-cone Hamiltonian. One of the challenges in obtaining nonperturbative solutions for gauge theories such as QCD using light-cone Hamiltonian methods is to renormalize the theory while preserving Lorentz symmetries and gauge invariance. For example, the truncation of the light-cone Fock space leads to uncompensated ultraviolet divergences. We present two methods for consistently regularizing light-cone-quantized gauge theories in Feynman and light-cone gauges: (1) the introduction of a spectrum of Pauli-Villars fields which produces a finite theory while preserving Lorentz invariance; (2) the augmentation of the gauge-theory Lagrangian with higher derivatives. In the latter case, which is applicable to light-cone gauge ( A=0), the A component of the gauge field is maintained as an independent degree of freedom rather than a constraint. Finite-mass Pauli-Villars regulators can also be used to compensate for neglected higher Fock states. As a test case, we apply these regularization procedures to an approximate nonperturbative computation of the anomalous magnetic moment of the electron in QED as a first attempt to meet Feynman's famous challenge.

  3. Calculations for electron-impact excitation and ionization of beryllium

    CERN Document Server

    Zatsarinny, Oleg; Fursa, Dmitry V; Bray, Igor

    2016-01-01

    The B-spline R-matrix and the convergent close-coupling methods are used to study electron collisions with neutral beryllium over an energy range from threshold to 100 eV. Coupling to the target continuum significantly affects the results for transitions from the ground state, but to a lesser extent the strong transitions between excited states. Cross sections are presented for selected transitions between low-lying physical bound states of beryllium, as well as for elastic scattering, momentum transfer, and ionization. The present cross sections for transitions from the ground state from the two methods are in excellent agreement with each other, and also with other available results based on nonperturbative convergent pseudo-state and time-dependent close-coupling models. The elastic cross section at low energies is dominated by a prominent shape resonance. The ionization from the $(2s2p)^3P$ and $(2s2p)^1P$ states strongly depends on the respective term. The current predictions represent an extensive set o...

  4. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed

    2012-08-20

    We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.

  5. Modulating the magnetic behavior of Fe(II)-MOF-74 by the high electron affinity of the guest molecule.

    Science.gov (United States)

    Han, Sungmin; Kim, Heejin; Kim, Jaehoon; Jung, Yousung

    2015-07-14

    As a new class of magnetic materials, metal-organic framework (MOF) has received a significant attention due to their functionality and porosity that can provide diverse magnetic phenomena by utilizing host-guest chemistry. For Fe-MOF-74, we here find using density functional calculations that the O2 and C2H4 adsorptions result in the ferromagnetic (FM) and antiferromagnetic (AFM) orderings along the 1D chain of an hexagonal MOF framework, respectively, while their adsorption energies, pi-complexation, and geometrical changes are all similar upon binding. We reveal that this different magnetism behavior is attributed to the different electronic effects, where the adsorbed O2 greatly withdraws a minor spin electron from the Fe centers. The latter significant back donation opens a new channel for superexchange interactions that can enhance the FM coupling between Fe centers, where the strength of calculated intrachain FM coupling constrant (Jin) in O2 adsorbed Fe-MOF-74 is more than 10 times enhanced compared to bare Fe-MOF-74. This prediction suggests a possibility for the conceptual usage of Fe-MOF-74 as a gas sensor based on its magnetic changes caused by the adsorbed gases. Furthermore, the suggested mechanism might be used to control the magnetic properties of MOFs using the guest molecules, although concrete strategies to enhance such magnetic interactions to be used in practical applications would require further significant investigation.

  6. Negative ion photoelectron spectroscopy of P 2 N 3 - : electron affinity and electronic structures of P 2 N 3 ˙

    Energy Technology Data Exchange (ETDEWEB)

    Hou, Gao-Lei; Chen, Bo; Transue, Wesley J.; Hrovat, David A.; Cummins, Christopher C.; Borden, Weston Thatcher; Wang, Xue-Bin

    2016-04-19

    The recent successful synthesis of P2N3–, a planar all-inorganic aromatic molecule, represents a breakthrough in inorganic chemistry, because, like its isolobal counterparts C5H5– and cyclo-P5, P2N3 has potential to serve as a new ligand for transition metals and a building block in solid-state molecular architectures. In light of its importance, we report here a negative ion photoelectron spectroscopy (NIPES) and ab initio study of P2N3, to investigate the electronic structures of P2N3 and its neutral P2N3• radical. The adiabatic detachment energy of P2N3 (electron affinity of P2N3•) was determined to be 3.765 ± 0.010 eV, indicating high stability for the P2N3 anion. Ab initio electronic structure calculations reveal five low-lying electronic states in the neutral P2N3• radical. Calculation of the Franck-Condon factors (FCFs) for each anion-to-neutral electronic transition and comparison of the resulting simulated NIPE spectrum with the vibrational structure in the observed spectrum allows the first four excited states of P2N3• to be determined to lie 6.2, 6.7, 11.5, and 22.8 kcal/mol above the ground state of the radical, which is found to be a 6π-electron, 2A1, σ state.

  7. Valence electron structure and bonding features of RuB2 and OSB2: The empirical electron theory calculations

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The valence electron structure (VES) of RuB2 and OsB2 were calculated by the empirical electron theory (EET) of solids and molecules and compared with the results derived from the first-principles calculations. The distributions of covalent electrons in different bonds indicate that B-B and B-Me have remarkably covalent bonding characters. Lattice electrons cruising around Me-Me layers are found to have great influences on electronic conductivity and high temperature plasticity. The ultra-high values of elastic constant Cn in the two compounds originate from close-packed covalent bonding along the c axis. Uneven bond strengths and distributions of covalent bonds, especially for B-Afe bonds, yield significant anisotropy. Low ratios of lattice electrons to covalent electrons suggest the intrinsic embrittlement in crystals. The fact that the calculated cohesive energies well agree with experimental results demonstrates the good suitability of the EET calculations in estimating cohesive energy for transition-metal borides.

  8. All-electron versus pseudopotential calculation of optical properties: the case of GaAs

    Energy Technology Data Exchange (ETDEWEB)

    Monachesi, P.; Marini, A.; Onida, G.; Palummo, M.; Sole, R. del [Tor Vergata Univ., Rome (Italy). Dipt. di Fisica

    2001-03-16

    The reliability of the widespread practice of calculating the optical properties of solids using pseudo wavefunctions instead of the true electron wavefunctions has been tested in the case of bulk GaAs. Pseudopotential calculations of the imaginary part of the dielectric function - where the matrix elements of the momentum operator are calculated between pseudo wavefunctions - have been compared with all-electron full-potential linear muffin-tin orbital calculations where the true wavefunctions are used. No evidence has been found of differences due to the different sets of wavefunctions employed in the two approaches. (orig.)

  9. Regularizing the molecular potential in electronic structure calculations. II. Many-body methods

    Energy Technology Data Exchange (ETDEWEB)

    Bischoff, Florian A., E-mail: florian.bischoff@hu-berlin.de [Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, 10099 Berlin (Germany)

    2014-11-14

    In Paper I of this series [F. A. Bischoff, “Regularizing the molecular potential in electronic structure calculations. I. SCF methods,” J. Chem. Phys. 141, 184105 (2014)] a regularized molecular Hamilton operator for electronic structure calculations was derived and its properties in SCF calculations were studied. The regularization was achieved using a correlation factor that models the electron-nuclear cusp. In the present study we extend the regularization to correlated methods, in particular the exact solution of the two-electron problem, as well as second-order many body perturbation theory. The nuclear and electronic correlation factors lead to computations with a smaller memory footprint because the singularities are removed from the working equations, which allows coarser grid resolution while maintaining the precision. Numerical examples are given.

  10. Calculation of Gas and Electronic Temperatures in the Channel of the Direct Current Arc

    Science.gov (United States)

    Gerasimov, Alexander V.; Kirpichnikov, Alexander P.

    2009-10-01

    The results of calculations of gas and electronic temperatures in the channel of an arc plasma generator are presented. The calculations were carried out within the framework of a self-consistent two-temperature channel model of an arc discharge. The given method can be used with good precision to determine the radial distribution of gas and electronic temperatures in conducting and non-conducting zones of a constant current arc at designated parameters of the discharge (current intensity and power).

  11. First-principles calculations of heat capacities of ultrafast laser-excited electrons in metals

    Science.gov (United States)

    Bévillon, E.; Colombier, J. P.; Recoules, V.; Stoian, R.

    2015-05-01

    Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic properties, including one essential for energy deposition; the electronic heat capacity. Using density functional calculations performed at finite electronic temperatures, the electronic heat capacities dependent on electronic temperatures are obtained for a series of metals, including free electron like, transition and noble metals. The effect of exchange and correlation functionals and the presence of semicore electrons on electronic heat capacities are first evaluated and found to be negligible in most cases. Then, we tested the validity of the free electron approaches, varying the number of free electrons per atom. This shows that only simple metals can be correctly fitted with these approaches. For transition metals, the presence of localized d electrons produces a strong deviation toward high energies of the electronic heat capacities, implying that more energy is needed to thermally excite them, compared to free sp electrons. This is attributed to collective excitation effects strengthened by a change of the electronic screening at high temperature.

  12. Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values

    Energy Technology Data Exchange (ETDEWEB)

    Schober, Christoph; Reuter, Karsten; Oberhofer, Harald, E-mail: harald.oberhofer@ch.tum.de [Chair for Theoretical Chemistry, Technische Universität München, Lichtenbergstr. 4, D-85747 Garching (Germany)

    2016-02-07

    We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or “flavors” of the scheme which differ by the number of electrons in the calculation of the fragments and the construction of the Hamiltonian. In addition to two previously described variants based on neutral fragments, we present a third version taking a different route to the approximate diabatic state by explicitly considering charged fragments. In applying these FO-DFT flavors to the two molecular test sets HAB7 (electron transfer) and HAB11 (hole transfer), we find that our new scheme gives improved electronic couplings for HAB7 (−6.2% decrease in mean relative signed error) and greatly improved electronic couplings for HAB11 (−15.3% decrease in mean relative signed error). A systematic investigation of the influence of exact exchange on the electronic coupling values shows that the use of hybrid functionals in FO-DFT calculations improves the electronic couplings, giving values close to or even better than more sophisticated constrained DFT calculations. Comparing the accuracy and computational cost of each variant, we devise simple rules to choose the best possible flavor depending on the task. For accuracy, our new scheme with charged-fragment calculations performs best, while numerically more efficient at reasonable accuracy is the variant with neutral fragments.

  13. Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values.

    Science.gov (United States)

    Schober, Christoph; Reuter, Karsten; Oberhofer, Harald

    2016-02-07

    We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or "flavors" of the scheme which differ by the number of electrons in the calculation of the fragments and the construction of the Hamiltonian. In addition to two previously described variants based on neutral fragments, we present a third version taking a different route to the approximate diabatic state by explicitly considering charged fragments. In applying these FO-DFT flavors to the two molecular test sets HAB7 (electron transfer) and HAB11 (hole transfer), we find that our new scheme gives improved electronic couplings for HAB7 (-6.2% decrease in mean relative signed error) and greatly improved electronic couplings for HAB11 (-15.3% decrease in mean relative signed error). A systematic investigation of the influence of exact exchange on the electronic coupling values shows that the use of hybrid functionals in FO-DFT calculations improves the electronic couplings, giving values close to or even better than more sophisticated constrained DFT calculations. Comparing the accuracy and computational cost of each variant, we devise simple rules to choose the best possible flavor depending on the task. For accuracy, our new scheme with charged-fragment calculations performs best, while numerically more efficient at reasonable accuracy is the variant with neutral fragments.

  14. Electronic structure, rovibrational, and dipole moment calculations for the AsCl molecule.

    Science.gov (United States)

    Mourad, Khaled A; Abdulal, Saleh N; Korek, Mahmoud

    2016-02-01

    The potential energy curves of the 19 lowest-lying singlet and triplet electronic states in the (2S+1)Λ((+/-)) representation of the AsCl molecule have been investigated using the complete active space self-consistent field (CASSCF) with multireference configuration interaction (MRCI+Q) method including single and double excitations and with the Davidson correction. The harmonic frequency ω e, the internuclear distance R e, the dipole moment, and the electronic energy with respect to the ground state T e were calculated for the electronic states considered. By using the canonical functions approach, the eigenvalue E v, the rotational constant B v, and the abscissae of the turning points R min and R max were calculated for the electronic states up to the vibrational level v = 60. The values obtained in the present work agree well with corresponding values available in the literature for several electronic states. Fifteen new electronic states were investigated here for the first time.

  15. Efficient calculation of inelastic vibration signals in electron transport: Beyond the wide-band approximation

    DEFF Research Database (Denmark)

    Lu, Jing Tao; Christensen, Rasmus Bjerregaard; Foti, Giuseppe;

    2014-01-01

    We extend the simple and efficient lowest order expansion (LOE) for inelastic electron tunneling spectroscopy (IETS) to include variations in the electronic structure on the scale of the vibration energies. This enables first-principles calculations of IETS line shapes for molecular junctions clo...

  16. Can Coulomb Sturmians Be Used as a Basis for N-Electron Molecular Calculations?

    DEFF Research Database (Denmark)

    Avery, John Scales; Avery, James Emil

    2009-01-01

    A method is proposed for using isoenergetic configurations formed from many-center Coulomb Sturmians as a basis for calculations on N-electron molecules. Such configurations are solutions to an approximate N-electron Schrödinger equation with a weighted potential, and they are thus closely analog...

  17. Electronic coupling calculations with transition charges, dipoles, and quadrupoles derived from electrostatic potential fitting

    Energy Technology Data Exchange (ETDEWEB)

    Fujimoto, Kazuhiro J., E-mail: fujimoto@ruby.kobe-u.ac.jp [Department of Computational Science, Graduate School of System Informatics, Kobe University, 1-1, Rokkodai, Nada, Kobe 657-8501 (Japan)

    2014-12-07

    A transition charge, dipole, and quadrupole from electrostatic potential (TrESP-CDQ) method for electronic coupling calculations is proposed. The TrESP method is based on the classical description of electronic Coulomb interaction between transition densities for individual molecules. In the original TrESP method, only the transition charge interactions were considered as the electronic coupling. In the present study, the TrESP method is extended to include the contributions from the transition dipoles and quadrupoles as well as the transition charges. Hence, the self-consistent transition density is employed in the ESP fitting procedure. To check the accuracy of the present approach, several test calculations are performed to a helium dimer, a methane dimer, and an ethylene dimer. As a result, the TrESP-CDQ method gives a much improved description of the electronic coupling, compared with the original TrESP method. The calculated results also show that the self-consistent treatment to the transition densities contributes significantly to the accuracy of the electronic coupling calculations. Based on the successful description of the electronic coupling, the contributions to the electronic coupling are also analyzed. This analysis clearly shows a negligible contribution of the transition charge interaction to the electronic coupling. Hence, the distribution of the transition density is found to strongly influence the magnitudes of the transition charges, dipoles, and quadrupoles. The present approach is useful for analyzing and understanding the mechanism of excitation-energy transfer.

  18. First principles calculations of the structural and electronic properties of(CdSe)n clusters

    Institute of Scientific and Technical Information of China (English)

    WANG Xin-qiang; CHEN Yong

    2004-01-01

    The structural and electronic properties of (CdSe)n(1≤n≤5) clusters are calculated using density functional theory within the pseudopotential and generalized gradient approximations. The calculated binding energies and highest occupied molecular orbitallowest unoccupied molecular orbital gaps are compared with those obtained within local density approximation.

  19. Calculation of two-center one-electron molecular integrals with STOs. [BICEN

    Energy Technology Data Exchange (ETDEWEB)

    Rico, J.F.; Lopez, R.; Paniagua, M.; Ramirez, G. (Universidad Autonoma de Madrid (Spain). Dept. de Quimica Fisica y Quimica Cuantica)

    1991-05-01

    A program for the calculation of two-center one-electron integrals (overlap, nuclear attraction and kinetic energy) between real Slater-type orbitals (STOs) is reported. The integrals are obtained by recursion over simple auxiliary matrices, whose elements are calculated in terms of further auxiliary functions evaluated in a quick and accurate way. (orig.).

  20. Calculation of the valence electron structures of alloying cementite and its biphase interface

    Institute of Scientific and Technical Information of China (English)

    刘志林; 李志林; 刘伟东

    2001-01-01

    The valence electron structures of alloying cementite θ-(Fe, M)3C and ε-(Fe, M)3C andthose of the biphase interfaces between them and α-Fe are calculated with Yu's empirical electrontheory of solid and molecules. The calculation results accord with the actual behavior of alloys.

  1. Modern methods for calculations of photoionization and electron impact ionization of two-electron atoms and molecules

    CERN Document Server

    Serov, Vladislav V; Sergeeva, Tatiana A; Vinitsky, Sergue I

    2012-01-01

    A review of some recently developed methods of calculating multiple differential cross-sections of photoionization and electron impactionization of atoms and molecules having two active electrons is presented. The methods imply original approaches to calculating three-particle Coulomb wave functions. The external complex scaling method and the formalism of the Schroedinger equation with a source in the right-hand side are considered. Efficiency of the time-dependent approaches to the scattering problem, such as the paraxial approximation and the time-dependent scaling, is demonstrated. An original numerical method elaborated by the authors for solving the 6D Schroedinger equation for an atom with two active electrons, based on the Chang-Fano transformation and the discrete variable representation, is formulated. Basing on numerical simulations, the threshold behavior of angular distributions of two-electron photoionization of the negative hydrogen ion and helium atom, and multiple differential cross-sections ...

  2. Consequences of light absorptance in calculating electron transport rate of desert and succulent plants

    OpenAIRE

    Stemke, JA; Santiago, LS

    2011-01-01

    The proportional light absorptance by photosynthetic tissue (α) is used with chlorophyll (Chl) fluorescence methods to calculate electron transport rate (ETR). Although a value of α of 0.84 is often used as a standard for calculating ETR, many succulent plant species and species with crassulacean acid metabolism (CAM) have photosynthetic tissues that vary greatly in color or are highly reflective, and could have values of α that differ from 0.84, thus affecting the calculation of ETR. We meas...

  3. Generalization of the Mulliken-Hush treatment for the calculation of electron transfer matrix elements

    Science.gov (United States)

    Cave, Robert J.; Newton, Marshall D.

    1996-01-01

    A new method for the calculation of the electronic coupling matrix element for electron transfer processes is introduced and results for several systems are presented. The method can be applied to ground and excited state systems and can be used in cases where several states interact strongly. Within the set of states chosen it is a non-perturbative treatment, and can be implemented using quantities obtained solely in terms of the adiabatic states. Several applications based on quantum chemical calculations are briefly presented. Finally, since quantities for adiabatic states are the only input to the method, it can also be used with purely experimental data to estimate electron transfer matrix elements.

  4. Hydride, hydrogen, proton, and electron affinities of imines and their reaction intermediates in acetonitrile and construction of thermodynamic characteristic graphs (TCGs) of imines as a "molecule ID card".

    Science.gov (United States)

    Zhu, Xiao-Qing; Liu, Qiao-Yun; Chen, Qiang; Mei, Lian-Rui

    2010-02-01

    A series of 61 imines with various typical structures were synthesized, and the thermodynamic affinities (defined as enthalpy changes or redox potentials in this work) of the imines to abstract hydride anions, hydrogen atoms, and electrons, the thermodynamic affinities of the radical anions of the imines to abstract hydrogen atoms and protons, and the thermodynamic affinities of the hydrogen adducts of the imines to abstract electrons in acetonitrile were determined by using titration calorimetry and electrochemical methods. The pure heterolytic and homolytic dissociation energies of the C=N pi-bond in the imines were estimated. The polarity of the C=N double bond in the imines was examined using a linear free-energy relationship. The idea of a thermodynamic characteristic graph (TCG) of imines as an efficient "Molecule ID Card" was introduced. The TCG can be used to quantitatively diagnose and predict the characteristic chemical properties of imines and their various reaction intermediates as well as the reduction mechanism of the imines. The information disclosed in this work could not only supply a gap of thermodynamics for the chemistry of imines but also strongly promote the fast development of the applications of imines.

  5. AMORPHOUS SILICON ELECTRONIC STRUCTURE MODELING AND BASIC ELECTRO-PHYSICAL PARAMETERS CALCULATION

    Directory of Open Access Journals (Sweden)

    B. A. Golodenko

    2014-01-01

    Full Text Available Summary. The amorphous semiconductor has any unique processing characteristics and it is perspective material for electronic engineering. However, we have not authentic information about they atomic structure and it is essential knot for execution calculation they electronic states and electro physical properties. The author's methods give to us decision such problem. This method allowed to calculation the amorphous silicon modeling cluster atomics Cartesian coordinates, determined spectrum and density its electronic states and calculation the basics electro physical properties of the modeling cluster. At that determined numerical means of the energy gap, energy Fermi, electron concentration inside valence and conduction band for modeling cluster. The find results provides real ability for purposeful control to type and amorphous semiconductor charge carriers concentration and else provides relation between atomic construction and other amorphous substance physical properties, for example, heat capacity, magnetic susceptibility and other thermodynamic sizes.

  6. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

    Science.gov (United States)

    Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr; Čurík, Roman

    2016-05-01

    In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange-correlation functional and Sadlej's polarized valence triple zeta basis set. It is shown that the polarizability tensor is necessary to correct long-range behavior of DFT functionals used in electron-molecule scattering calculations. The impact of such a long-range correction is demonstrated on elastic and vibrationally inelastic electron collisions with adamantane, a molecule representing a large polyatomic target for electron scattering calculations. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

  7. Calculation of electron-beam induced displacement in thin films by using parameter-reduced formulas

    Science.gov (United States)

    Yan, Qiang; Chen, Di; Wang, Qingyu; Li, Zhongyu; Shao, Lin

    2017-03-01

    Based on the Mott cross sections of relativistic electron collisions with atoms, we calculate displacement creation by electron beams of arbitrary energies (up to 100 MeV) in thin films of arbitrary atomic numbers (up to Z = 90). In a comparison with Mont Carlo full damage cascade simulations, we find that total number of displacements in a film can be accurately estimated as the product of average displacements created per collision and average collision numbers in the film. To calculate average displacements per electron-atom collision, energy transfer from Mott cross section is combined with NRT model. To calculate collision numbers, mean deflection angles and multi-scattering theory are combined to extract collision number dependence on film thickness. For each key parameter, parameter-reduced formulas are obtained from data fitting. The fitting formulas provide a quick and accurate method to estimate radiation damage caused by electron beams.

  8. Investigation of a method to calculate spontaneous radiation spectra from relativistic electrons in undulators

    Institute of Scientific and Technical Information of China (English)

    CHEN Ming-Zhi; HE Jian-Hua

    2009-01-01

    Undulators are key devices to produce brilliant synchrotron radiation at the synchrotron radiation facilities.In this paper we present a numerical computing method,including the computing program that has been developed to calculate the spontaneous radiation emitted from relativistic electrons in undulators by simulating the electrons' trajectory.The effects of electron beam emittance and energy spread have also been taken into account.Comparing with other computing methods available at present,this method has a few advantages with respect to several aspects.It can adopt any measured or arbitrarily simulated 3D magnetic field and arbitrary electron beam pattern for the calculation and it's able to analyze undulators of any type of magnetic structure.It's expected to predict precisely the practical radiation spectrum.The calculation results of a short period in-vacuum undulator and an EllipticaUy Polarized Undulator (EPU) at Shanghai Synchrotron Radiation Facility (SSRF) are presented as examples.

  9. Expeditious Stochastic Calculation of Random-Phase Approximation Energies for Thousands of Electrons in Three Dimensions.

    Science.gov (United States)

    Neuhauser, Daniel; Rabani, Eran; Baer, Roi

    2013-04-04

    A fast method is developed for calculating the random phase approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix, and the trace is taken by a stochastic approach using random perturbation vectors. For a fixed statistical error in the total energy per electron, the method scales, at most, quadratically with the system size; however, in practice, due to self-averaging, it requires less statistical sampling as the system grows, and the performance is close to linear scaling. We demonstrate the method by calculating the RPA correlation energy for cadmium selenide and silicon nanocrystals with over 1500 electrons. We find that the RPA correlation energies per electron are largely independent of the nanocrystal size. In addition, we show that a correlated sampling technique enables calculation of the energy difference between two slightly distorted configurations with scaling and a statistical error similar to that of the total energy per electron.

  10. Improved calculation of displacements per atom cross section in solids by gamma and electron irradiation

    Energy Technology Data Exchange (ETDEWEB)

    Piñera, Ibrahin, E-mail: ipinera@ceaden.edu.cu [Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, CEADEN, 30 St. 502, Playa 11300, Havana (Cuba); Cruz, Carlos M.; Leyva, Antonio; Abreu, Yamiel; Cabal, Ana E. [Centro de Aplicaciones Tecnológicas y Desarrollo Nuclear, CEADEN, 30 St. 502, Playa 11300, Havana (Cuba); Espen, Piet Van; Remortel, Nick Van [University of Antwerp, CGB, Groenenborgerlaan 171, 2020 Antwerpen (Belgium)

    2014-11-15

    Highlights: • We present a calculation procedure for dpa cross section in solids under irradiation. • Improvement about 10–90% for the gamma irradiation induced dpa cross section. • Improvement about 5–50% for the electron irradiation induced dpa cross section. • More precise results (20–70%) for thin samples irradiated with electrons. - Abstract: Several authors had estimated the displacements per atom cross sections under different approximations and models, including most of the main gamma- and electron-material interaction processes. These previous works used numerical approximation formulas which are applicable for limited energy ranges. We proposed the Monte Carlo assisted Classical Method (MCCM), which relates the established theories about atom displacements to the electron and positron secondary fluence distributions calculated from the Monte Carlo simulation. In this study the MCCM procedure is adapted in order to estimate the displacements per atom cross sections for gamma and electron irradiation. The results obtained through this procedure are compared with previous theoretical calculations. An improvement in about 10–90% for the gamma irradiation induced dpa cross section is observed in our results on regard to the previous evaluations for the studied incident energies. On the other hand, the dpa cross section values produced by irradiation with electrons are improved by our calculations in about 5–50% when compared with the theoretical approximations. When thin samples are irradiated with electrons, more precise results are obtained through the MCCM (in about 20–70%) with respect to the previous studies.

  11. Electron affinity of UF/sub 6/. Final report, March 1, 1976--June 30, 1977. [MoF/sub 6/,WF/sub 6/

    Energy Technology Data Exchange (ETDEWEB)

    Rothe, E. W.

    1977-06-01

    Ionization reactions are observed in crossed molecular beams, usually of thermal energy, alkalis and MoF/sub 6/, WF/sub 6/ and UF/sub 6/. Previous studies have indicated large electron affinities for these hexafluorides, and this is confirmed here. Ionization at thermal energies proceeds with the alkali dimers, A/sub 2/, for all three hexafluorides, but with alkali atoms, A, only for UF/sub 6/. Several ionization paths are observed, allowing the deduction of molecular energies. A few experiments are done with eV-range beams. Lower limits for the elecron affinities are 4.5, 3.3, 4.9, 4.3 and 1.9 eV for MoF/sub 6/, MoF/sub 5/, WF/sub 6/, UF/sub 6/ and UF/sub 5/, respectively. Possible mechanisms are discussed.

  12. Methods, algorithms and computer codes for calculation of electron-impact excitation parameters

    CERN Document Server

    Bogdanovich, P; Stonys, D

    2015-01-01

    We describe the computer codes, developed at Vilnius University, for the calculation of electron-impact excitation cross sections, collision strengths, and excitation rates in the plane-wave Born approximation. These codes utilize the multireference atomic wavefunctions which are also adopted to calculate radiative transition parameters of complex many-electron ions. This leads to consistent data sets suitable in plasma modelling codes. Two versions of electron scattering codes are considered in the present work, both of them employing configuration interaction method for inclusion of correlation effects and Breit-Pauli approximation to account for relativistic effects. These versions differ only by one-electron radial orbitals, where the first one employs the non-relativistic numerical radial orbitals, while another version uses the quasirelativistic radial orbitals. The accuracy of produced results is assessed by comparing radiative transition and electron-impact excitation data for neutral hydrogen, helium...

  13. Stopping power and CSDA range calculations for incident electrons and positrons in breast and brain tissues.

    Science.gov (United States)

    Tufan, Mustafa Çağatay; Namdar, Tuba; Gümüş, Hasan

    2013-05-01

    The stopping power in some biological compounds for electrons and positrons was calculated over the energy range from 100 eV to 1 GeV. Total stopping power was obtained by summing the electronic (collisional) and radiative stopping power of the target materials and then employing the continuous slowing down approximation (CSDA) to calculate the path length of incident particles in the target. An effective charge approximation was used for the calculation of collisional stopping power, and an analytical expression for the radiation length was applied to obtain the radiative stopping power. Calculations of stopping power and CSDA range were based mostly on analytical expressions, to allow for an easy calculation of these parameters. The results were tabulated and compared with available data.

  14. The surface termination effect on the quantum confinement and electron affinities of 3C-SiC quantum dots: a first-principles study.

    Science.gov (United States)

    Zhang, Zhenkui; Dai, Ying; Yu, Lin; Guo, Meng; Huang, Baibiao; Whangbo, Myung-Hwan

    2012-03-07

    In light of the established differences between the quantum confinement effect and the electron affinities between hydrogen-passivated C and Si quantum dots, we carried out theoretical investigations on SiC quantum dots, with surfaces uniformly terminated by C-H or Si-H bonds, to explore the role of surface terminations on these two aspects. Surprisingly, it was found that the quantum confinement effect is present (or absent) in the highest occupied (or lowest unoccupied) molecular orbital of the SiC quantum dots regardless of their surface terminations. Thus, the quantum confinement effect related to the energy gap observed experimentally (Phys. Rev. Lett., 2005, 94, 026102) is contributed to by the size-dependence of the highest occupied states; the absence of quantum confinement in the lowest unoccupied states is in contrary to the usual belief based on hydrogen-passivated C quantum dots. However, the cause of the absence of the quantum confinement in C nanodots is not transferable to SiC. We propose a model that provides a clear explanation for all findings on the basis of the nearest-neighbor and next-nearest-neighbor interactions between the valence atomic p-orbital in the frontier occupied/unoccupied states. We also found that the electron affinities of the SiC quantum dots, which closely depend on the surface environments, are negative for the C-H termination and positive for the Si-H termination. The prediction of negative electron affinities in SiC quantum dots by simple C-H termination indicates a promising application for these materials in electron-emitter devices. Our model predicts that GeC quantum dots with hydrogen passivation exhibit similar features to SiC quantum dots and our study confirms the crucial role that the surface environment plays in these nanoscale systems.

  15. Ab-initio calculations of electronic structure and optical properties of TiAl alloy

    Science.gov (United States)

    Hussain, Altaf; Sikandar Hayat, Sardar; Choudhry, M. A.

    2011-05-01

    The electronic structures and optical properties of TiAl intermetallic alloy system are studied by the first-principle orthogonalized linear combination of atomic orbitals method. Results on the band structure, total and partial density of states, localization index, effective atomic charges, and optical conductivity are presented and discussed in detail. Total density of states spectra reveal that (near the Fermi level) the majority of the contribution is from Ti-3d states. The effective charge calculations show an average charge transfer of 0.52 electrons from Ti to Al in primitive cell calculations of TiAl alloy. On the other hand, calculations using supercell approach reveal an average charge transfer of 0.48 electrons from Ti to Al. The localization index calculations, of primitive cell as well as of supercell, show the presence of relatively localized states even above the Fermi level for this alloy. The calculated optical conductivity spectra of TiAl alloy are rich in structures, showing the highest peak at 5.73 eV for supercell calculations. Calculations of the imaginary part of the linear dielectric function show a prominent peak at 5.71 eV and a plateau in the range 1.1-3.5 eV.

  16. Output calculation of electron therapy at extended SSD using an improved LBR method

    Energy Technology Data Exchange (ETDEWEB)

    Alkhatib, Hassaan A.; Gebreamlak, Wondesen T., E-mail: wondtassew@gmail.com; Wright, Ben W.; Neglia, William J. [South Carolina Oncology Associates, Columbia, South Carolina 29210 (United States); Tedeschi, David J. [Department of Physics and Astronomy, University of South Carolina, Columbia, South Carolina 29208 (United States); Mihailidis, Dimitris [CAMC Cancer Center and Alliance Oncology, Charleston, West Virginia 25304 (United States); Sobash, Philip T. [The Medical University of South Carolina, Charleston, South Carolina 29425 (United States); Fontenot, Jonas D. [Department of Physics, Mary Bird Perkins Cancer Center, Baton Rouge, Louisiana 70809 (United States)

    2015-02-15

    Purpose: To calculate the output factor (OPF) of any irregularly shaped electron beam at extended SSD. Methods: Circular cutouts were prepared from 2.0 cm diameter to the maximum possible size for 15 × 15 applicator cone. In addition, two irregular cutouts were prepared. For each cutout, percentage depth dose (PDD) at the standard SSD and doses at different SSD values were measured using 6, 9, 12, and 16 MeV electron beam energies on a Varian 2100C LINAC and the distance at which the central axis electron fluence becomes independent of cutout size was determined. The measurements were repeated with an ELEKTA Synergy LINAC using 14 × 14 applicator cone and electron beam energies of 6, 9, 12, and 15 MeV. The PDD measurements were performed using a scanning system and two diodes—one for the signal and the other a stationary reference outside the tank. The doses of the circular cutouts at different SSDs were measured using PTW 0.125 cm{sup 3} Semiflex ion-chamber and EDR2 films. The electron fluence was measured using EDR2 films. Results: For each circular cutout, the lateral buildup ratio (LBR) was calculated from the measured PDD curve using the open applicator cone as the reference field. The effective SSD (SSD{sub eff}) of each circular cutout was calculated from the measured doses at different SSD values. Using the LBR value and the radius of the circular cutout, the corresponding lateral spread parameter [σ{sub R}(z)] was calculated. Taking the cutout size dependence of σ{sub R}(z) into account, the PDD curves of the irregularly shaped cutouts at the standard SSD were calculated. Using the calculated PDD curve of the irregularly shaped cutout along with the LBR and SSD{sub eff} values of the circular cutouts, the output factor of the irregularly shaped cutout at extended SSD was calculated. Finally, both the calculated PDD curves and output factor values were compared with the measured values. Conclusions: The improved LBR method has been generalized to

  17. Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)–Tuned Range-Separated Density Functional Approach

    KAUST Repository

    Sun, Haitao

    2016-05-16

    We propose a new methodology for the first-principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a non-empirical, optimally tuned range-separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values as well as with the results of many-body perturbation theory within the GW approximation at a fraction of the computational costs. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to-crystal-phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.

  18. Investigating the Electronic Structure of Fluorite Oxides: Comparsion of EELS and First Principles Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Aguiar, J; Asta, M; Gronbech-Jensen, N; Perlov, A; Milman, V; Gao, S; Pickard, C; Browning, N

    2009-06-05

    Energy loss spectra from a variety of cubic oxides are compared with ab-initio calculations based on the density functional plane wave method (CASTEP). In order to obtain agreement between experimental and theoretical spectra, unique material specific considerations were taken into account. The spectra were calculated using various approximations to describe core-hole effects and electronic correlations. All the calculations are based on the local spin density approximation to show qualitative agreement with the sensitive oxygen K-edge spectra in ceria, zirconia, and urania. Comparison of experimental and theoretical results let us characterize the main electronic interactions responsible for both the electronic structure and the resulting EEL spectra of the compounds in question.

  19. Measurement of Specimen Thickness by Using Electron Holography and Electron Dynamic Calculation with a Transmission Electron Microscope

    Institute of Scientific and Technical Information of China (English)

    王岩国; 刘红荣; 杨奇斌; 张泽

    2003-01-01

    A method of transmission-electron microscopy for accurate measurement of specimen thickness has been proposed based on off-axis electron holography along with the dynamic electron diffraction simulation. The phase shift of the exit object wave with respect to the reference wave in vacuum, resulting from the scattering within the specimen, has been simulated versus the specimen thickness by the dynamic electron diffraction formula. Offaxis electron holography in a field emission gun transmission-electron microscope has been used to determine the phase shift of the exit wave. The specimen thickness can be obtained by match of the experimental and simulated phase shift. Based on the measured phase shift of the [110] oriented copper foil, the thickness can be determined at a good level of accuracy with an error less than ~10%.

  20. Model operator approach to the Lamb shift calculations in relativistic many-electron atoms

    CERN Document Server

    Shabaev, V M; Yerokhin, V A

    2013-01-01

    A model operator approach to calculations of the QED corrections to energy levels in relativistic many-electron atomic systems is developed. The model Lamb shift operator is represented by a sum of local and nonlocal potentials which are defined using the results of ab initio calculations of the diagonal and nondiagonal matrix elements of the one-loop QED operator with H-like wave functions. The model operator can be easily included in any calculations based on the Dirac-Coulomb-Breit Hamiltonian. Efficiency of the method is demonstrated by comparison of the model QED operator results for the Lamb shifts in many-electron atoms and ions with exact QED calculations.

  1. Dynamical mean field theory-based electronic structure calculations for correlated materials.

    Science.gov (United States)

    Biermann, Silke

    2014-01-01

    We give an introduction to dynamical mean field approaches to correlated materials. Starting from the concept of electronic correlation, we explain why a theoretical description of correlations in spectroscopic properties needs to go beyond the single-particle picture of band theory.We discuss the main ideas of dynamical mean field theory and its use within realistic electronic structure calculations, illustrated by examples of transition metals, transition metal oxides, and rare-earth compounds. Finally, we summarise recent progress on the calculation of effective Hubbard interactions and the description of dynamical screening effects in solids.

  2. Metallic impurities induced electronic transport in WSe2: First-principle calculations

    Science.gov (United States)

    Li, Hongping; Liu, Shuai; Huang, Songlei; Zhang, Quan; Li, Changsheng; Liu, Xiaojuan; Meng, Jian; Tian, Yi

    2016-08-01

    Using density functional theory calculations, we have systematically explored the effect of V, Nb and Ta impurities on the electronic transport properties of 2H-WSe2. The formation energies elucidate dopants are preferred to substitute W atoms, and the incorporation of Nb into WSe2 is most thermodynamically favorable. The crystal structures almost hold the pristine WSe2 structure-type in spite of with slightly bond relaxation. More importantly, a pronounced electronic transport behavior has realized in all doped systems, which is mainly triggered by metal impurities. Our calculation suggests chemical doping is an effective way to precisely modulate WSe2 performance for target technological applications.

  3. Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Leite Alves, H.W. [Departamento de Ciencias Naturais, Universidade Federal de Sao Joao del Rei, C.P. 110, Sao Joao del Rei, MG 36301-160 (Brazil)], E-mail: hwlalves@ufsj.edu.br; Silva, C.C. [Departamento de Ciencias Naturais, Universidade Federal de Sao Joao del Rei, C.P. 110, Sao Joao del Rei, MG 36301-160 (Brazil); Lino, A.T. [Departamento de Fisica, Universidade Federal de Uberlandia, C.P. 593, Uberlandia, MG 38400-902 (Brazil); Borges, P.D. [Departamento de Engenharia de Telecomunicacoes, Uniao Educacional de Minas Gerais, Uberlandia, MG 38411-113 (Brazil); Scolfaro, L.M.R. [Instituto de Fisica, Universidade de Sao Paulo, C.P. 66318, Sao Paulo, SP 05315-970 (Brazil); Silva, E.F. da [Departamento de Fisica, Universidade Federal de Pernambuco, Cidade Universitaria, Recife, PE 50670-901 (Brazil)

    2008-11-30

    We present our theoretical results for the structural, electronic, vibrational and optical properties of MO{sub 2} (M = Sn, Zr, Hf and Ti) obtained by first-principles calculations. Relativistic effects are demonstrated to be important for a realistic description of the detailed structure of the electronic frequency-dependent dielectric function, as well as of the carrier effective masses. Based on our results, we found that the main contribution of the high values calculated for the oxides dielectric constants arises from the vibrational properties of these oxides, and the vibrational static dielectric constant values diminish with increasing pressure.

  4. Hierarchic electrodynamics and free electron lasers concepts, calculations, and practical applications

    CERN Document Server

    Kulish, Victor V

    2011-01-01

    Hierarchic Electrodynamics and Free Electron Lasers: Concepts, Calculations, and Practical Applications presents intriguing new fundamental concepts in the phenomenon of hierarchical electrodynamics as a new direction in physics. Concentrating on the key theory of hierarchic oscillations and waves, this book focuses on the numerous applications of nonlinear theory in different types of high-current Free Electron Lasers (FEL), including their primary function in the calculation methods used to analyze various multi-resonant, multi-frequency nonlinear FEL models. This is considered the first boo

  5. Non-primitive rectangular cells for tight-binding electronic structure calculations

    OpenAIRE

    Boykin, Timothy; Kharche, Neerav; Klimeck, Gerhard

    2009-01-01

    Rectangular non-primitive unit cells are computationally convenient for use in nanodevice electronic structure and transport calculations. When these cells are used for Calculations of structures with periodicity, the resulting bands are zone-folded and must be unfolded in order to identify important gaps and masses. Before the zone-unfolding method can be applied, one must first determine the allowed wavevectors for the specific non-primitive cell. Because most computationally convenient non...

  6. Non-Primitive Rectangular Cells for Tight-Binding Electronic Structure Calculations

    OpenAIRE

    Boykin, Timothy B.

    2008-01-01

    Rectangular non-primitive unit cells are computationally convenient for use in nanodevice electronic structure and transport calculations. When these cells are used for calculations of structures with periodicity, the resulting bands are zone-folded and must be unfolded in order to identify important gaps and masses. Before the zone-unfolding method can be applied, one must first determine the allowed wavevectors for the specific non-primitive cell. Because most computationally convenient ...

  7. The calculation of proton and secondary electron stopping powers in liquid water.

    Science.gov (United States)

    Marouane, Abdelhak; Inchaouh, Jamal; Ouaskit, Said; Fathi, Ahmed

    2012-07-01

    The stopping power of energetic protons in liquid water has been calculated using a new model based on different theoretical and semi-empirical approaches. In this model, we consider the relativistic corrections along with the electronic and nuclear stopping power. The present work accounts for the different interactions made with electrons and nuclei inside the target. Interactions of the incident particle with the target's electrons dominate in the high energy regime; in the low energy regime, the interactions of the projectile with the target nuclei contribute importantly and are included in the calculation. We also compute the stopping cross sections and the stopping power of secondary electrons ejected from proton and hydrogen ionization impact, and generated by hydrogen electron loss processes. The consideration of secondary electrons' stopping power can contribute to the study of nano-dosimetry. Our results are in good agreement with existing experimental data. This calculation model can be useful for different applications in medical physics and space radiation health, such as hadron therapy for cancer treatment or radiation protection for astronauts.

  8. Calculation of the transverse kicks generated by the bends of a hollow electron lens

    Energy Technology Data Exchange (ETDEWEB)

    Stancari, Giulio

    2014-03-25

    Electron lenses are pulsed, magnetically confined electron beams whose current-density profile is shaped to obtain the desired effect on the circulating beam in high-energy accelerators. They were used in the Fermilab Tevatron collider for abort-gap clearing, beam-beam compensation, and halo scraping. A beam-beam compensation scheme based upon electron lenses is currently being implemented in the Relativistic Heavy Ion Collider at Brookhaven National Laboratory. This work is in support of a conceptual design of hollow electron beam scraper for the Large Hadron Collider. It also applies to the implementation of nonlinear integrable optics with electron lenses in the Integrable Optics Test Accelerator at Fermilab. We consider the axial asymmetries of the electron beam caused by the bends that are used to inject electrons into the interaction region and to extract them. A distribution of electron macroparticles is deposited on a discrete grid enclosed in a conducting pipe. The electrostatic potential and electric fields are calculated using numerical Poisson solvers. The kicks experienced by the circulating beam are estimated by integrating the electric fields over straight trajectories. These kicks are also provided in the form of interpolated analytical symplectic maps for numerical tracking simulations, which are needed to estimate the effects of the electron lens imperfections on proton lifetimes, emittance growth, and dynamic aperture. We outline a general procedure to calculate the magnitude of the transverse proton kicks, which can then be generalized, if needed, to include further refinements such as the space-charge evolution of the electron beam, magnetic fields generated by the electron current, and longitudinal proton dynamics.

  9. Calculated low-energy electron-impact vibrational excitation cross sections for CO2 molecule

    CERN Document Server

    Laporta, V; Celiberto, R

    2016-01-01

    Vibrational-excitation cross sections of ground electronic state of carbon dioxide molecule by electron-impact through the CO2-(2\\Pi) shape resonance is considered in the separation of the normal modes approximation. Resonance curves and widths are computed for each vibrational mode. The calculations assume decoupling between normal modes and employ the local complex potential model for the treatment of the nuclear dynamics, usually adopted for the electron-scattering involving diatomic molecules. Results are presented for excitation up to 10 vibrational levels in each mode and comparison with data present in the literature is discussed.

  10. Pressure broadening calculations for OH in collisions with argon: Rotational, vibrational, and electronic transitions

    Science.gov (United States)

    Dagdigian, Paul J.

    2017-03-01

    Collisional parameters describing both the pressure-induced broadening and shifting of isolated lines in the spectrum of the hydroxyl radical in collisions with argon have been determined through quantum scattering calculations using accurate potential energy surfaces describing the OH(X2 Π , A2Σ+)-Ar interactions. These calculations have been carried for pure rotational, vibrational, and electronic transitions. The calculated pressure broadening coefficients are in good agreement with the available measurements in the microwave, infrared, and ultraviolet spectral regions. Computed pressure broadening coefficients as a function of temperature are reported for these three types of transitions.

  11. Electronic properties of amino acid side chains: quantum mechanics calculation of substituent effects

    Directory of Open Access Journals (Sweden)

    Dwyer Donard S

    2005-08-01

    Full Text Available Abstract Background Electronic properties of amino acid side chains such as inductive and field effects have not been characterized in any detail. Quantum mechanics (QM calculations and fundamental equations that account for substituent effects may provide insight into these important properties. PM3 analysis of electron distribution and polarizability was used to derive quantitative scales that describe steric factors, inductive effects, resonance effects, and field effects of amino acid side chains. Results These studies revealed that: (1 different semiempirical QM methods yield similar results for the electronic effects of side chain groups, (2 polarizability, which reflects molecular deformability, represents steric factors in electronic terms, and (3 inductive effects contribute to the propensity of an amino acid for α-helices. Conclusion The data provide initial characterization of the substituent effects of amino acid side chains and suggest that these properties affect electron density along the peptide backbone.

  12. Calculation of thermal conductivity coefficients of electrons in magnetized dense matter

    CERN Document Server

    Bisnovatyi-Kogan, G S

    2016-01-01

    The solution of Boltzmann equation for plasma in magnetic field, with arbitrarily degenerate electrons and non-degenerate nuclei, is obtained by Chapman-Enskog method. Functions, generalizing Sonin polynomials are used for obtaining an approximate solution. Fully ionized plasma is considered. The tensor of the heat conductivity coefficients in non-quantized magnetic field is calculated. For non-degenerate and strongly degenerate plasma the asymptotic analytic formulas are obtained, which are compared with results of previous authors. The Lorentz approximation, with neglecting of electron-electron encounters, is asymptotically exact for strongly degenerate plasma. For non-degenerate plasma the solution at 3-function approximation for Lorentz gas deviate from the exact solution for about 2.2\\%, at zero magnetic field. We obtain the solution for the heat conductivity tensor for the case of non-degenerate electrons, in presence of a magnetic field, in three polynomial approximation with account of electron-electr...

  13. A Monte Carlo calculation of subexcitation and vibrationally-relaxing electron spectra in irradiated liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Cobut, V.; Frongillo, Y.; Jay-Gerin, J.-P. (Sherbrooke Univ., PQ (Canada). Faculte de Medecine); Patau, J.-P. (Toulouse-3 Univ., 31 (France))

    1992-12-01

    An energy spectrum of ''subexcitation electrons'' produced in liquid water by electrons with initial energies of a few keV is obtained by using a Monte Carlo transport simulation calculation. It is found that the introduction of vibrational-excitation cross sections leads to the appearance of a sharp peak in the probability density function near the electronic-excitation threshold. Electrons contributing to this peak are shown to be more naturally described if a novel energy spectrum, that we propose to name ''vibrationally-relaxing electron'' spectrum, is introduced. The corresponding distribution function is presented, and an empirical expression of it is given. (author).

  14. A comparative study between all-electron scalar relativistic calculation and all-electron calculation on the adsorption of hydrogen molecule onto small gold clusters

    Indian Academy of Sciences (India)

    Xiang-Jun Kuang; Xin-Qiang Wang; Gao-Bin Liu

    2013-03-01

    A comparative study between all-electron relativistic (AER) calculation and all-electron (AE) calculation on the H2 molecule adsorption onto small gold clusters has been performed. Compared with the corresponding AuH2 cluster obtained by AE method, the AuH2 cluster obtained by AER method has much shorter Au-H bond-length, much longer H-H distance, larger binding energy and adsorption energy, higher vertical ionization potentials (VIP), greater charge transfer, higher vibrational frequency of Au-H mode and lower vibrational frequency of H-H mode. The delocalization of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) for AuH2 cluster obtained by AER method is obvious. All these characteristics suggest that the scalar relativistic effect might strengthen the Au-H bond and weaken the H-H bond. It is believed that the scalar relativistic effect is favourable to the H2 molecule adsorption onto small gold cluster and the reactivity enhancement of H2 molecule. It may be one of the reasons why the dissociative adsorptions take place in some AuH2 clusters. With increasing size of AuH2 clusters, the influence of scalar relativistic effect becomes more significant. Some further studies focused on the influence of scalar relativistic effect on the adsorption behaviour of other small molecules onto gold clusters are necessary in the future.

  15. Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

    NARCIS (Netherlands)

    Visscher, L; Dyall, KG

    1997-01-01

    Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The

  16. Dosimetry calculations for internal electron sources using a Korean reference adult stylised phantom.

    Science.gov (United States)

    Park, S; Lee, J K; Lee, C; Lee, C

    2008-01-01

    Absorbed fractions (AFs) and specific absorbed fractions (SAFs) for internally deposited electron were calculated using a Korean reference adult stylised phantom, where a total of 15 internal organ volumes and external body dimension were designed to match average Korean adult male. The walls of oesophagus, stomach, colon and urinary bladder were additionally divided into the mucosal layer and residual wall to accommodate dose calculation for weakly penetrating electron. The mucosal wall thicknesses were determined by the data reported in the International Commission on Radiological Protection Publication 89 and other literature resources and by direct measurements. The Monte Carlo transport code MCNPX (version 2.5.0) was employed to calculate the electron energy deposited. The SAFs and AFs for monoenergetic electrons with the energies ranging from 10 keV to 2 MeV were calculated. The results were compared with those of the revised Oak Ridge National Laboratory phantoms and showed considerable differences up to 150% in SAFs, whereas no substantial differences were observed in the AFs.

  17. Calculation of differential cross section for dielectronic recombination with two-electron uranium

    CERN Document Server

    Lyashchenko, Konstantin N

    2016-01-01

    Calculation of the differential cross section for the dielectronic recombination with two-electron uranium within the framework of QED is presented. The polarization of the emitted photon is investigated. The contributions of the Breit interaction and the interference of the photon multipoles are studied.

  18. A screening-corrected additivity rule for the calculation of electron scattering from macro-molecules

    Energy Technology Data Exchange (ETDEWEB)

    Blanco, F [Departamento de Fisica Atomica Molecular y Nuclear, Facultad de Ciencias Fisicas. Universidad Complutense, Avda. Complutense s/n, E-28040 Madrid (Spain); Garcia, G [Instituto de Matematicas y Fisica Fundamental, Consejo Superior de Investigaciones CientIficas, Serrano 121, 28006 Madrid (Spain)], E-mail: pacobr@fis.ucm.es

    2009-07-28

    A simplified form of the well-known screening-corrected additivity rule procedure for the calculation of electron-molecule cross sections is proposed for the treatment of some very large macro-molecules. While the comparison of the standard and simplified treatments for a DNA dodecamer reveals very similar results, the new treatment presents some important advantages for large molecules.

  19. A Technique for Temperature and Ultimate Load Calculations of Thin Targets in a Pulsed Electron Beam

    DEFF Research Database (Denmark)

    Hansen, Jørgen-Walther; Lundsager, Per

    1979-01-01

    A technique is presented for the calculation of transient temperature distributions and ultimate load of rotationally symmetric thin membranes with uniform lateral load and exposed to a pulsed electron beam from a linear accelerator. Heat transfer by conduction is considered the only transfer...

  20. Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

    Energy Technology Data Exchange (ETDEWEB)

    Khvostenko, O.G., E-mail: khv@mail.ru

    2014-08-15

    Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy.

  1. Electronic Structure of KFe2Se2 from First-Principles Calculations

    Institute of Scientific and Technical Information of China (English)

    CAO Chao; DAI Jian-Hui

    2011-01-01

    @@ Electronic structures and magnetic properties for iron-selenide KFe2Se2 axe studied by first-principles calculations.The ground state is collinear antiferromagnetic with calculated 2.26μB magnetic moment on Fe atoms; and the J1 and J2 coupling strengths are calculated to be 0.038eV and 0.029eV.The states around EF are dominated by the Fe 3d orbitals which hybridize noticeably to the Se 4p orbitals.While the band structure of KFe2Se2 is similar to a heavily electron-doped BaFe2As2 or FeSe system,the Fermi surface of KFe2Se2 is much closer to the FeSe system since the electron sheets around M are symmetric with respect to x-y exchange.These features,as well as the absence of Fermi surface nesting,suggest that the parent KFe2Se2 could be regarded as an electron doped FeSe system with possible local moment magnetism.%Electronic structures and magnetic properties for iron-selenide KFe2Se2 are studied by first-principles calculations.The ground state is collinear antiferromagnetic with calculated 2.26μB magnetic moment on Fe atoms; and the J1 and J2 coupling strengths are calculated to be 0.038eV and 0.029eV.The states around EF are dominated by the Fe 3d orbitals which hybridize noticeably to the Se 4p orbitals.While the band structure of KFe2Se2 is similar to a heavily electron-doped BaFe2As2 or FeSe system, the Fermi surface of KFe2Se2 is much closer to the FeSe system since the electron sheets around M are symmetric with respect to x-y exchange.These features, as well as the absence of Fermi surface nesting, suggest that the parent KFe2Se2 could be regarded as an electron doped FeSe system with possible local moment magnetism.

  2. Ab-initio calculations on two-electron ions in strongly coupled plasma environment

    CERN Document Server

    Bhattacharyya, S; Mukherjee, T K

    2015-01-01

    In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with Linac coherent light sources (LCLS) X-ray free electron laser (FEL) and Orion laser has been addressed. In both kind of experiments, helium-like and hydrogen-like spectral lines are used for plasma diagnostics . However, there exist no precise theoretical calculations for He-like ions within dense plasma environment. The strong need for an accurate theoretical estimates for spectral properties of He-like ions in strongly coupled plasma environment leads us to perform ab initio calculations in the framework of Rayleigh-Ritz variation principle in Hylleraas coordinates where ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with extended basis inside a finite domain is presented here. The present values of electron densities corresponding to disappearance of different spectral lines obtained within the fram...

  3. Atomic and molecular complex resonances from real eigenvalues using standard (hermitian) electronic structure calculations

    CERN Document Server

    Landau, Arie; Kaprálová-Žďánská, Petra Ruth; Moiseyev, Nimrod

    2015-01-01

    Complex eigenvalues, resonances, play an important role in large variety of fields in physics and chemistry. For example, in cold molecular collision experiments and electron scattering experiments, autoionizing and pre-dissociative metastable resonances are generated. However, the computation of complex resonance eigenvalues is difficult, since it requires severe modifications of standard electronic structure codes and methods. Here we show how resonance eigenvalues, positions and widths, can be calculated using the standard, widely used, electronic-structure packages. Our method enables the calculations of the complex resonance eigenvalues by using analytical continuation procedures (such as Pad\\'{e}). The key point in our approach is the existence of narrow analytical passages from the real axis to the complex energy plane. In fact, the existence of these analytical passages relies on using finite basis sets. These passages become narrower as the basis set becomes more complete, whereas in the exact limit,...

  4. 500-MeV electron beam bench-mark experiments and calculations

    Energy Technology Data Exchange (ETDEWEB)

    Farley, E.; Crase, K.; Selway, D.

    1979-12-01

    Experiments measuring the energy deposited by electron beams were performed to provide bench marks against which to evaluate our HANDYL76 electron beam computer code. The experiments, done at Stanford's Mk III accelerator, measured dose vs depth and dose vs radius profiles induced in layered aluminum targets by 500-MeV electrons. The dose was measured by passive thermoluminescence and photographic film placed between aluminum plates. The calculations predict a dose vs radius profile that forward-peaks on axis after the beam passes through a 200-cm air gap; the experimental measurements do not show this peak. This discrepancy indicates there may be a problem in using HANDYL76 to calculate deep penetration of a target with a large gap.

  5. First principles electron-correlated calculations of optical absorption in magnesium clusters

    CERN Document Server

    Shinde, Ravindra

    2015-01-01

    In this paper we report the calculations of linear optical absorption spectra of various isomers of magnesium clusters Mg$_{n}$ (n=2--5) involving valence transitions, performed using the large-scale all-electron configuration interaction (CI) methodology. First, geometries of several low-lying isomers of each cluster were optimized at the coupled-cluster singles doubles (CCSD) level of theory. These geometries were subsequently employed to perform ground and excited state calculations on these systems using the multi-reference singles-doubles configuration-interaction (MRSDCI) approach, which includes electron correlation effects at a sophisticated level. Resultant CI wave functions were used to compute the optical absorption spectra within the electric-dipole approximation. Our results on magnesium dimer (Mg$_{2}$) isomer are in excellent agreement with the experiments as far as oscillator strengths, and excitation energies are concerned. Owing to a better description of electron-correlation effects, these ...

  6. Minimal parameter implicit solvent model for ab initio electronic structure calculations

    CERN Document Server

    Dziedzic, Jacek; Skylaris, Chris-Kriton; Mostofi, Arash A; Payne, Mike C

    2011-01-01

    We present an implicit solvent model for ab initio electronic structure calculations which is fully self-consistent and is based on direct solution of the nonhomogeneous Poisson equation. The solute cavity is naturally defined in terms of an isosurface of the electronic density according to the formula of Fattebert and Gygi (J. Comp. Chem. 23, 6 (2002)). While this model depends on only two parameters, we demonstrate that by using appropriate boundary conditions and dispersion-repulsion contributions, solvation energies obtained for an extensive test set including neutral and charged molecules show dramatic improvement compared to existing models. Our approach is implemented in, but not restricted to, a linear-scaling density functional theory (DFT) framework, opening the path for self-consistent implicit solvent DFT calculations on systems of unprecedented size, which we demonstrate with calculations on a 2615-atom protein-ligand complex.

  7. Stellar electron-capture rates calculated with the finite-temperature relativistic random-phase approximation

    CERN Document Server

    Niu, YiFei; Vretenar, Dario; Meng, Jie

    2011-01-01

    We introduce a self-consistent microscopic theoretical framework for modelling the process of electron capture on nuclei in stellar environment, based on relativistic energy density functionals. The finite-temperature relativistic mean-field model is used to calculate the single-nucleon basis and the occupation factors in a target nucleus, and $J^{\\pi} = 0^{\\pm}$, $1^{\\pm}$, $2^{\\pm}$ charge-exchange transitions are described by the self-consistent finite-temperature relativistic random-phase approximation. Cross sections and rates are calculated for electron capture on 54,56Fe and 76,78Ge in stellar environment, and results compared with predictions of similar and complementary model calculations.

  8. A fast high-order method to calculate wakefield forces in an electron beam

    CERN Document Server

    Qiang, Ji; Ryne, Robert D

    2012-01-01

    In this paper we report on a high-order fast method to numerically calculate wakefield forces in an electron beam given a wake function model. This method is based on a Newton-Cotes quadrature rule for integral approximation and an FFT method for discrete summation that results in an $O(Nlog(N))$ computational cost, where $N$ is the number of grid points. Using the Simpson quadrature rule with an accuracy of $O(h^4)$, where $h$ is the grid size, we present numerical calculation of the wakefields from a resonator wake function model and from a one-dimensional coherent synchrotron radiation (CSR) wake model. Besides the fast speed and high numerical accuracy, the calculation using the direct line density instead of the first derivative of the line density avoids numerical filtering of the electron density function for computing the CSR wakefield force.

  9. Calculation of Electronic Absorption Spectra with Account of Thermal Geometry Fluctuations

    Science.gov (United States)

    Guzha, Maris V.; Svitenkov, Andrew I.

    2016-08-01

    An influence of thermal fluctuations of molecule's geometry on calculated electronic-absorption Vis/Uv spectra is considered. Paper presents the quantum chemical modeling of the electronic-absorption spectra for the collection of graphene samples (44, 56, 60, 68 atoms). The calculations were performed by time dependent density functional theory (TDDFT) method in combination with molecular dynamics (MD) simulation at T=300 K. The noticeable changing of spectra relative to single point TDDFT calculation was discovered for two of four structures. We associate achieved results with perturbation of hydrogen and carbon atoms on the edges of the structures. We believe that suggested methodology will be useful in application engineering researches of novel molecules and molecular complexes.

  10. Two-component relativistic density-functional calculations of the dimers of the halogens from bromine through element 117 using effective core potential and all-electron methods.

    Science.gov (United States)

    Mitin, Alexander V; van Wüllen, Christoph

    2006-02-14

    A two-component quasirelativistic Hamiltonian based on spin-dependent effective core potentials is used to calculate ionization energies and electron affinities of the heavy halogen atom bromine through the superheavy element 117 (eka-astatine) as well as spectroscopic constants of the homonuclear dimers of these atoms. We describe a two-component Hartree-Fock and density-functional program that treats spin-orbit coupling self-consistently within the orbital optimization procedure. A comparison with results from high-order Douglas-Kroll calculations--for the superheavy systems also with zeroth-order regular approximation and four-component Dirac results--demonstrates the validity of the pseudopotential approximation. The density-functional (but not the Hartree-Fock) results show very satisfactory agreement with theoretical coupled cluster as well as experimental data where available, such that the theoretical results can serve as an estimate for the hitherto unknown properties of astatine, element 117, and their dimers.

  11. Calculation of fusion gain in fast ignition with magnetic target by relativistic electrons and protons

    Directory of Open Access Journals (Sweden)

    A Parvazian

    2010-12-01

    Full Text Available Fast ignition is a new method for inertial confinement fusion (ICF in which the compression and ignition steps are separated. In the first stage, fuel is compressed by laser or ion beams. In the second phase, relativistic electrons are generated by pettawat laser in the fuel. Also, in the second phase 5-35 MeV protons can be generated in the fuel. Electrons or protons can penetrate in to the ultra-dense fuel and deposit their energy in the fuel . More recently, cylindrical rather than spherical fuel chambers with magnetic control in the plasma domain have been also considered. This is called magnetized target fusion (MTF. Magnetic field has effects on relativistic electrons energy deposition rate in fuel. In this work, fast ignition method in cylindrical fuel chambers is investigated and transportation of the relativistic electrons and protons is calculated using MCNPX and FLUKA codes with 0. 25 and 0. 5 tesla magnetic field in single and dual hot spot. Furthermore, the transfer rate of relativistic electrons and high energy protons to the fuel and fusion gain are calculated. The results show that the presence of external magnetic field guarantees higher fusion gain, and relativistic electrons are much more appropriate objects for ignition. MTF in dual hot spot can be considered as an appropriate substitution for the current ICF techniques.

  12. Properties of ThF(x) from infrared spectra in solid argon and neon with supporting electronic structure and thermochemical calculations.

    Science.gov (United States)

    Thanthiriwatte, K Sahan; Wang, Xuefeng; Andrews, Lester; Dixon, David A; Metzger, Jens; Vent-Schmidt, Thomas; Riedel, Sebastian

    2014-03-20

    Laser-ablated Th atoms react with F2 in condensing noble gases to give ThF4 as the major product. Weaker higher frequency infrared absorptions at 567.2, 564.8 (576.1, 573.8) cm(-1), 575.1 (582.7) cm(-1) and 531.0, (537.4) cm(-1) in solid argon (neon) are assigned to the ThF, ThF2 and ThF3 molecules based on annealing and photolysis behavior and agreement with CCSD(T)/aug-cc-pVTZ vibrational frequency calculations. Bands at 528.4 cm(-1) and 460 cm(-1) with higher fluorine concentrations are assigned to the penta-coordinated species (ThF3)(F2) and ThF5(-). These bands shift to 544.2 and 464 cm(-1) in solid neon. The ThF5 molecule has the (ThF3)(F2) Cs structure and is essentially the unique [ThF3(+)][F2(-)] ion pair based on charge and spin density calculations. Electron capture by (ThF3)(F2) forms the trigonal bipyramidal ThF5(-) anion in a highly exothermic process. Extensive structure and frequency calculations were also done for thorium oxyfluorides and Th2F4,6,8 dimer species. The calculations provide the ionization potentials, electron affinities, fluoride affinities, Th-F bond dissociation energies, and the energies to bind F2 and F2(-) to a cluster as well as dimerization energies.

  13. Monte Carlo dose calculation improvements for low energy electron beams using eMC.

    Science.gov (United States)

    Fix, Michael K; Frei, Daniel; Volken, Werner; Neuenschwander, Hans; Born, Ernst J; Manser, Peter

    2010-08-21

    The electron Monte Carlo (eMC) dose calculation algorithm in Eclipse (Varian Medical Systems) is based on the macro MC method and is able to predict dose distributions for high energy electron beams with high accuracy. However, there are limitations for low energy electron beams. This work aims to improve the accuracy of the dose calculation using eMC for 4 and 6 MeV electron beams of Varian linear accelerators. Improvements implemented into the eMC include (1) improved determination of the initial electron energy spectrum by increased resolution of mono-energetic depth dose curves used during beam configuration; (2) inclusion of all the scrapers of the applicator in the beam model; (3) reduction of the maximum size of the sphere to be selected within the macro MC transport when the energy of the incident electron is below certain thresholds. The impact of these changes in eMC is investigated by comparing calculated dose distributions for 4 and 6 MeV electron beams at source to surface distance (SSD) of 100 and 110 cm with applicators ranging from 6 x 6 to 25 x 25 cm(2) of a Varian Clinac 2300C/D with the corresponding measurements. Dose differences between calculated and measured absolute depth dose curves are reduced from 6% to less than 1.5% for both energies and all applicators considered at SSD of 100 cm. Using the original eMC implementation, absolute dose profiles at depths of 1 cm, d(max) and R50 in water lead to dose differences of up to 8% for applicators larger than 15 x 15 cm(2) at SSD 100 cm. Those differences are now reduced to less than 2% for all dose profiles investigated when the improved version of eMC is used. At SSD of 110 cm the dose difference for the original eMC version is even more pronounced and can be larger than 10%. Those differences are reduced to within 2% or 2 mm with the improved version of eMC. In this work several enhancements were made in the eMC algorithm leading to significant improvements in the accuracy of the dose

  14. Ab initio calculations of electronic structure of anatase TiO2

    Institute of Scientific and Technical Information of China (English)

    Chen Qiang; Cao Hong-Hong

    2004-01-01

    This paper presents the results of the self-consistent calculations on the electronic structure of anatase phase of TiO2. The calculations were performed using the full potential-linearized augmented plane wave method (FP-LAPW)in the framework of the density functional theory (DFT) with the generalized gradient approximation (GGA). The fully optimized structure, obtained by minimizing the total energy and atomic forces, is in good agreement with experiment.We also calculated the band structure and the density of states. In particular, the calculated band structure prefers an indirect transition between wlence and conduction bands of anatase TiO2, which may be helpful for clarifying the ambiguity in other theoretical works.

  15. Kinetic energies to analyze the experimental auger electron spectra by density functional theory calculations

    Science.gov (United States)

    Endo, Kazunaka

    2016-02-01

    In the Auger electron spectra (AES) simulations, we define theoretical modified kinetic energies of AES in the density functional theory (DFT) calculations. The modified kinetic energies correspond to two final-state holes at the ground state and at the transition-state in DFT calculations, respectively. This method is applied to simulate Auger electron spectra (AES) of 2nd periodic atom (Li, Be, B, C, N, O, F)-involving substances (LiF, beryllium, boron, graphite, GaN, SiO2, PTFE) by deMon DFT calculations using the model molecules of the unit cell. Experimental KVV (valence band electrons can fill K-shell core holes or be emitted during KVV-type transitions) AES of the (Li, O) atoms in the substances agree considerably well with simulation of AES obtained with the maximum kinetic energies of the atoms, while, for AES of LiF, and PTFE substance, the experimental F KVV AES is almost in accordance with the spectra from the transitionstate kinetic energy calculations.

  16. Exact and variational calculations of eigenmodes for three-dimensional free electron laser interaction with a warm electron beam

    Energy Technology Data Exchange (ETDEWEB)

    Xie, M. [Lawrence Berkeley Lab., CA (United States)

    1995-12-31

    I present an exact calculation of free-electron-laser (FEL) eigenmodes (fundamental as well as higher order modes) in the exponential-gain regime. These eigenmodes specify transverse profiles and exponential growth rates of the laser field, and they are self-consistent solutions of the coupled Maxwell-Vlasov equations describing the FEL interaction taking into account the effects due to energy spread, emittance and betatron oscillations of the electron beam, and diffraction and guiding of the laser field. The unperturbed electron distribution is assumed to be of Gaussian shape in four dimensional transverse phase space and in the energy variable, but uniform in longitudinal coordinate. The focusing of the electron beam is assumed to be matched to the natural wiggler focusing in both transverse planes. With these assumptions the eigenvalue problem can be reduced to a numerically manageable integral equation and solved exactly with a kernel iteration method. An approximate, but more efficient solution of the integral equation is also obtained for the fundamental mode by a variational technique, which is shown to agree well with the exact results. Furthermore, I present a handy formula, obtained from interpolating the numerical results, for a quick calculation of FEL exponential growth rate. Comparisons with simulation code TDA will also be presented. Application of these solutions to the design and multi-dimensional parameter space optimization for an X-ray free electron laser driven by SLAC linac will be demonstrated. In addition, a rigorous analysis of transverse mode degeneracy and hence the transverse coherence of the X-ray FEL will be presented based on the exact solutions of the higher order guided modes.

  17. Ab initio calculation of the electronic absorption spectrum of liquid water

    Energy Technology Data Exchange (ETDEWEB)

    Martiniano, Hugo F. M. C.; Galamba, Nuno [Grupo de Física Matemática da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal); Cabral, Benedito J. Costa, E-mail: ben@cii.fc.ul.pt [Grupo de Física Matemática da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal); Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa (Portugal); Instituto de Física da Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP (Brazil)

    2014-04-28

    The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.

  18. Electronic Structure Calculations for Heavy Elements: Radon (Z=86) and Francium (Z=87)

    Science.gov (United States)

    Koufos, Alexander; Papaconstantopoulos, Dimitrios

    2010-03-01

    Electronic structure calculations allow scientists to predict the properties of solids without the use of physical material. Although the ability to manipulate matter has improved dramatically within the past couple decades, some matter is still hard to study. Modern computers not only let us study this matter, but allow us to do it more quickly and just as accurately. The electronic structure of two rare and mostly unstudied elements, Radon (Z=86) and Francium (Z=87), has been calculated. The augmented plane wave (APW) method with local density approximation (LDA) functional as well as the linearized augmented plane wave (LAPW) method with both LDA and generalized gradient approximation (GGA) functionals were used to perform the calculations. Francium total energy calculations gave the fcc structure slightly below the bcc structure with a minimal energy difference of δE=0.33mRy. The difference found is consistent with other alkali metal total energy calculations which do not verify the bcc structure to be the ground state. Radon was predicted to be an insulator with a gap of 0.931 Ry similar to the other noble gases.

  19. Structural, Electronic and Dynamical Properties of Curium Monopnictides: Density Functional Calculations

    Science.gov (United States)

    Roondhe, Basant; Upadhyay, Deepak; Som, Narayan; Pillai, Sharad B.; Shinde, Satyam; Jha, Prafulla K.

    2017-03-01

    The structural, electronic, dynamical and thermodynamical properties of CmX (X = N, P, As, Sb, and Bi) compounds are studied using first principles calculations within density functional theory. The Perdew-Burke-Ernzerhof spin polarized generalized gradient approximation and Perdew-Wang (PW) spin polarized local density approximation as the exchange correlational functionals are used in these calculations. There is a good agreement between the present and previously reported data. The calculated electronic density of states suggests that the curium monopnictides are metallic in nature, which is consistent with earlier studies. The significant values of magnetic moment suggest their magnetic nature. The phonon dispersion curves and phonon density of states are also calculated, which depict the dynamical stability of these compounds. There is a significant separation between the optical and acoustical phonon branches. The temperature dependence of the thermodynamical functions are also calculated and discussed. Internal energy and vibrational contribution to the Helmholtz free energy increases and decreases, respectively, with temperature. The entropy increases with temperature. The specific heat at constant volume and Debye temperature obey Debye theory. The temperature variation of the considered thermodynamical functions is in line with those of other crystalline solids.

  20. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity

    Directory of Open Access Journals (Sweden)

    Yajiang Hao

    2015-07-01

    Full Text Available We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.

  1. Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity

    CERN Document Server

    Hao, Yajiang; Hanasaki, Kota; Son, Sang-Kil; Santra, Robin

    2015-01-01

    We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.

  2. Thermally driven hopping and electron transport in amorphous materials from density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Abtew, Tesfaye A; Drabold, D A [Department of Physics and Astronomy, Ohio University, Athens, OH 45701-2979 (United States)

    2004-11-10

    In this paper we study electron dynamics and transport in models of amorphous silicon and amorphous silicon hydride. By integrating the time-dependent Kohn-Sham equation, we compute the time evolution of electron states near the gap, and study the spatial and spectral diffusion of these states due to lattice motion. We perform these calculations with a view to developing ab initio hopping transport methods. The techniques are implemented with the ab initio local basis code SIESTA, and may be applicable to molecular, biomolecular and other condensed matter systems.

  3. Communication: The correct interpretation of surface hopping trajectories: How to calculate electronic properties

    Energy Technology Data Exchange (ETDEWEB)

    Landry, Brian R.; Falk, Martin J.; Subotnik, Joseph E. [Department of Chemistry, University of Pennsylvania, 231 S. 34th Street, Philadelphia, Pennsylvania 19104 (United States)

    2013-12-07

    In a recent paper, we presented a road map for how Tully's fewest switches surface hopping (FSSH) algorithm can be derived, under certain circumstances, from the mixed quantum-classical Liouville equation. In this communication, we now demonstrate how this new interpretation of surface hopping can yield significantly enhanced results for electronic properties in nonadiabatic calculations. Specifically, we calculate diabatic populations for the spin-boson problem using FSSH trajectories. We show that, for some Hamiltonians, without changing the FSSH algorithm at all but rather simply reinterpreting the ensemble of surface hopping trajectories, we recover excellent results and remove any and all ambiguity about the initial condition problem.

  4. Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

    DEFF Research Database (Denmark)

    Strange, M.; Rostgaard, Carsten; Hakkinen, H.

    2011-01-01

    The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, or amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully self-consistent GW approximation for exchange and correlation. The calculated conductance...... suggest that more complex gold-thiolate structures where the thiolate anchors are chemically passivated by Au adatoms are responsible for the measured conductance. Analysis of the energy level alignment obtained with DFT, Hartree-Fock, and GW reveals the importance of self-interaction corrections...

  5. An Exact Calculation of Electron-Ion Energy Splitting in a Hot Plasma

    Energy Technology Data Exchange (ETDEWEB)

    Singleton, Robert L [Los Alamos National Laboratory

    2012-09-10

    In this brief report, I summarize the rather involved recent work of Brown, Preston, and Singleton (BPS). In Refs. [2] and [3], BPS calculate the energy partition into ions and electrons as a charged particle traverses a non-equilibrium two-temperature plasma. These results are exact to leading and next-to-leading order in the plasma coupling g, and are therefore extremely accurate in a weakly coupled plasma. The new BPS calculations are compared with the more standard work of Fraley et al. [12]. The results differ substantially at higher temperature when T{sub I} {ne} T{sub e}.

  6. The LDA+U calculation of electronic band structure of GaAs

    Science.gov (United States)

    Bahuguna, B. P.; Sharma, R. O.; Saini, L. K.

    2016-05-01

    We present the electronic band structure of bulk gallium arsenide (GaAs) using first principle approach. A series of calculations has been performed by applying norm-conserving pseudopotentials and ultrasoft non-norm-conserving pseudopotentials within the density functional theory. These calculations yield too small band gap as compare to experiment. Thus, we use semiemperical approach called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U), which is quite effective in order to describe the band gap of GaAs.

  7. Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.

    Science.gov (United States)

    Dai, Peng; Jiang, Nan; Tan, Ren-Xiang

    2016-01-01

    Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.

  8. The Role of Electron Affinity in Determining Whether Fullerenes Catalyze or Inhibit Photooxidation of Polymers for Solar Cells

    KAUST Repository

    Hoke, Eric T.

    2012-05-21

    Understanding the stability and degradation mechanisms of organic solar materials is critically important to achieving long device lifetimes. Here, an investigation of the photodegradation of polymer:fullerene blend fi lms exposed to ambient conditions for a variety of polymer and fullerene derivative combinations is presented. Despite the wide range in polymer stabilities to photodegradation, the rate of irreversible polymer photobleaching in blend fi lms is found to consistently and dramatically increase with decreasing electron affi nity of the fullerene derivative. Furthermore, blends containing fullerenes with the smallest electron affi nities photobleached at a faster rate than fi lms of the pure polymer. These observations can be explained by a mechanism where both the polymer and fullerene donate photogenerated electrons to diatomic oxygen to form the superoxide radical anion which degrades the polymer. © 2012 WILEY-VCH Verlag GmbH & Co.

  9. Adjoint affine fusion and tadpoles

    Science.gov (United States)

    Urichuk, Andrew; Walton, Mark A.

    2016-06-01

    We study affine fusion with the adjoint representation. For simple Lie algebras, elementary and universal formulas determine the decomposition of a tensor product of an integrable highest-weight representation with the adjoint representation. Using the (refined) affine depth rule, we prove that equally striking results apply to adjoint affine fusion. For diagonal fusion, a coefficient equals the number of nonzero Dynkin labels of the relevant affine highest weight, minus 1. A nice lattice-polytope interpretation follows and allows the straightforward calculation of the genus-1 1-point adjoint Verlinde dimension, the adjoint affine fusion tadpole. Explicit formulas, (piecewise) polynomial in the level, are written for the adjoint tadpoles of all classical Lie algebras. We show that off-diagonal adjoint affine fusion is obtained from the corresponding tensor product by simply dropping non-dominant representations.

  10. Adjoint affine fusion and tadpoles

    CERN Document Server

    Urichuk, Andrew

    2016-01-01

    We study affine fusion with the adjoint representation. For simple Lie algebras, elementary and universal formulas determine the decomposition of a tensor product of an integrable highest-weight representation with the adjoint representation. Using the (refined) affine depth rule, we prove that equally striking results apply to adjoint affine fusion. For diagonal fusion, a coefficient equals the number of nonzero Dynkin labels of the relevant affine highest weight, minus 1. A nice lattice-polytope interpretation follows, and allows the straightforward calculation of the genus-1 1-point adjoint Verlinde dimension, the adjoint affine fusion tadpole. Explicit formulas, (piecewise) polynomial in the level, are written for the adjoint tadpoles of all classical Lie algebras. We show that off-diagonal adjoint affine fusion is obtained from the corresponding tensor product by simply dropping non-dominant representations.

  11. Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO4

    Science.gov (United States)

    Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M.; Ferid, M.

    2015-08-01

    YbPO4 crystals were synthesized by solid-state reaction and characterized by X-ray diffraction, infrared and Raman spectroscopies. The electronic structure and optical properties of YbPO4 such as the energy band structures, density of states and chemical bonds were calculated with the Density Functional Theory (DFT) for the first time. We present a combination of the GGA and the LDA + U approaches in order to obtain appropriate results due to the strong Coulomb repulsion between the highly localized 4f electrons of rare earth atoms. The linear photon-energy-dependent dielectric functions, conductivity and some optical constants such as refractive index, reflectivity and absorption coefficients were determined. The calculated total and partial densities of states indicate that the top of valance band is built upon O-2p states with P-3p states via σ (P-O) interactions, and the conduction bands mostly originate from Yb-5d states.

  12. Fast calculation of two-electron-repulsion integrals: a numerical approach

    CERN Document Server

    Lopes, Pedro E M

    2016-01-01

    An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical force fields. However, there are significant shadowy areas not covered by any of the available methods. Many relevant systems are often too big for traditional quantum chemical methods while being chemically too complex for classical force fields. Examples include systems in nanomedicine, studies of metalloproteins, etc. There is an urgent need to develop fast quantum chemical methods able to study large and complex systems. This work is a proof-of-concept on the numerical techniques required to develop accurate and computationally efficient algorithms for the fast calculation of electron-repulsion integrals, one of the most significant bottlenecks in the extension of quantum chemistry to large systems. All concepts and calculations were developed for the three-center integral...

  13. From Metal Cluster to Metal Nanowire: A Topological Analysis of Electron Density and Band Structure Calculation

    Directory of Open Access Journals (Sweden)

    Yu Wang

    2002-01-01

    Full Text Available Abstract:We investigate a theoretical model of molecular metalwire constructed from linear polynuclear metal complexes. In particular we study the linear Crn metal complex and Cr molecular metalwire. The electron density distributions of the model nanowire and the linear Crn metal complexes, with n = 3, 5, and 7, are calculated by employing CRYSTAL98 package with topological analysis. The preliminary results indicate that the bonding types between any two neighboring Cr are all the same, namely the polarized open-shell interaction. The pattern of electron density distribution in metal complexes resembles that of the model Cr nanowire as the number of metal ions increases. The conductivity of the model Cr nanowire is also tested by performing the band structure calculation.

  14. Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics

    Science.gov (United States)

    Takaba, Hiromitsu; Kimura, Shou; Alam, Md. Khorshed

    2017-03-01

    Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially substituted cubic MA0.5X0.5PbI3 (MA = CH3NH3+, X = NH4+ or (NH2)2CH+ or Cs+). Our calculation results indicate that a partial substitution of MA induces a lattice distortion, resulting in preventing MA or X from the diffusion between A sites in the perovskite. DFT calculations show that electronic structures of the investigated partially substituted perovskites were similar with that of MAPbI3, while their bandgaps slightly decrease compared to that of MAPbI3. Our results mean that partial substitution in halide perovskite is effective technique to suppress diffusion of intrinsic ions and tune the band gap.

  15. Electronic Couplings for Resonance Energy Transfer from CCSD Calculations: From Isolated to Solvated Systems.

    Science.gov (United States)

    Caricato, Marco; Curutchet, Carles; Mennucci, Benedetta; Scalmani, Giovanni

    2015-11-10

    Quantum mechanical (QM) calculations of electronic couplings provide great insights for the study of resonance energy transfer (RET). However, most of these calculations rely on approximate QM methods due to the computational limitations imposed by the size of typical donor-acceptor systems. In this work, we present a novel implementation that allows computing electronic couplings at the coupled cluster singles and doubles (CCSD) level of theory. Solvent effects are also taken into account through the polarizable continuum model (PCM). As a test case, we use a dimer of indole, a common model system for tryptophan, which is routinely used as an intrinsic fluorophore in Förster resonance energy transfer studies. We consider two bright π → π* states, one of which has charge transfer character. Lastly, the results are compared with those obtained by applying TD-DFT in combination with one of the most popular density functionals, B3LYP.

  16. Hot electron mediated desorption rates calculated from excited state potential energy surfaces

    CERN Document Server

    Olsen, Thomas; Schiøtz, Jakob

    2008-01-01

    We present a model for Desorption Induce by (Multiple) Electronic Transitions (DIET/DIMET) based on potential energy surfaces calculated with the Delta Self-Consistent Field extension of Density Functional Theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on various transition metal surfaces, and show that classical nuclear dynamics does not suffice for propagation in the excited state. We present a simple Hamiltonian describing the system, with parameters obtained from the excited state potential energy surface, and show that this model can describe desorption dynamics in both the DIET and DIMET regime, and reproduce the power law behavior observed experimentally. We observe that the internal stretch degree of freedom in the molecules is crucial for the energy transfer between the hot electrons and the molecule when the coupling to the surface is strong.

  17. Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation

    Science.gov (United States)

    Correa, J. D.; Cisternas, E.

    2016-09-01

    By performing ab initio calculations we obtained theoretical scanning tunneling microscopy (STM) images and studied the electronic properties of graphene on a hexagonal boron-nitrite (hBN) layer. Three different stack configurations and four twisted angles were considered. All calculations were performed using density functional theory, including van der Waals interactions as implemented in the SIESTA ab initio package. Our results show that the electronic structure of graphene is preserved, although some small changes are induced by the interaction with the hBN layer, particularly in the total density of states at 1.5 eV under the Fermi level. When layers present a twisted angle, the density of states shows several van Hove singularities under the Fermi level, which are associated to moiré patterns observed in theoretical STM images.

  18. Density functional calculation of equilibrium geometry and electronic structure of pyrite

    Institute of Scientific and Technical Information of China (English)

    邱冠周; 肖奇; 胡岳华; 徐竞

    2001-01-01

    The equilibrium geometry and electronic structure of pyrite has been studied using self-consistent density-functional theory within the local density approximation (LDA). The optimum bulk geometry is in good agreement with crystallographic data. The calculated band structure and density of states in the region around the Fermi energy show that valence-band maximum (VBM) is at X (100), and the conduction-band minimum (CBM) is at G (000). The indirect and direct band gaps are 0.6eV and 0.74eV, respectively. The calculated contour map of difference of charge density shows excess charge in nonbonding d electron states on the Fe sites. The density increases between sulfur nuclei and between iron and sulfur nuclei qualitatively reveal that S-S bond and Fe-S bond are covalent binding.

  19. A proposal to first principles electronic structure calculation: Symbolic-Numeric method

    CERN Document Server

    Kikuchi, Akihito

    2012-01-01

    This study proposes an approach toward the first principles electronic structure calculation with the aid of symbolic-numeric solving. The symbolic computation enables us to express the Hartree-Fock-Roothaan equation in an analytic form and approximate it as a set of polynomial equations. By use of the Grobner basis technique, the polynomial equations are transformed into other ones which have identical roots. The converted equations take more convenient forms which will simplify numerical procedures, from which we can derive necessary physical properties in order, in an a la carte way. This method enables us to solve the electronic structure calculation, the optimization of any kind, or the inverse problem as a forward problem in a unified way, in which there is no need for iterative self-consistent procedures with trials and errors.

  20. Calculation of the electron structure of vacancies and their compensated states in III-VI semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Mehrabova, M. A., E-mail: Mehrabova@mail.ru; Madatov, R. S. [Azerbaijan National Academy of Sciences, Institute of Radiation Problems (Azerbaijan)

    2011-08-15

    The Green's functions theory and the bond-orbital model are used as a basis for calculations of the electron structure of local defects-specifically, vacancies and their compensated states in III-VI semiconductors. The energy levels in the band gap are established, and the changes induced in the electron densities in the GaS, GaSe, and InSe semiconductors by anion and cation vacancies and their compensated states are calculated. It is established that, if a vacancy is compensated by an atom of an element from the same subgroup with the same tetrahedral coordination and if the ionic radius of the compensating atom is smaller than that of the substituted atom, the local levels formed by the vacancy completely disappear. It is shown that this mechanism of compensation of vacancies provides a means not only for recovering the parameters of the crystal, but for improving the characteristics of the crystal as well.

  1. Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion plus Selected Inversion

    OpenAIRE

    Lin, Lin

    2012-01-01

    We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham...

  2. Stability, structural, elastic and electronic properties of RuN polymorphs from first-principles calculations

    Science.gov (United States)

    Bannikov, V. V.; Shein, I. R.; Ivanovskii, A. L.

    2010-05-01

    First-principles FLAPW-GGA calculations for six possible polymorphs of ruthenium mononitride RuN indicate that the most stable structure is that of zinc blende rather than the rock salt structure recently reported for synthesized RuN samples. The elastic, electronic properties and the features of chemical bonds of zinc-blende RuN polymorph were investigated and discussed in detail.

  3. Unusual structural and electronic properties of porous silicene and germanene: insights from first-principles calculations

    OpenAIRE

    ding,Yi; Wang, Yanli

    2015-01-01

    Using first-principles calculations, we investigate the geometric structures and electronic properties of porous silicene and germanene nanosheets, which are the Si and Ge analogues of α−graphyne (referred to as silicyne and germanyne). It is found that the elemental silicyne and germanyne sheets are energetically unfavourable. However, after the C-substitution, the hybrid graphyne-like sheets (c-silicyne/c-germanyne) possess robust energetic and dynamical stabilities. Different from silicene...

  4. Electronic transition dipole moment and radiative lifetime calculations of sodium dimer ion-pair states.

    Science.gov (United States)

    Sanli, Aydin; Beser, Bediha; Edwardson, John R; Magnier, Sylvie; Ahmed, Ergin H; Marjatta Lyyra, A

    2015-09-14

    We report here ab initio calculated electronic transition dipole moments for the sodium dimer ion pair states of (1)Σg (+) symmetry. They vary strongly as a function of internuclear distance because of the effect of the Na(+) + Na(-) ion pair potential, which also causes the formation of additional wells and shoulders in the molecular potential energy curves. We also present a computational study of the transition dipole moment matrix elements and lifetimes for these ion-pair states.

  5. Calculating electron momentum densities and Compton profiles using the linear tetrahedron method.

    Science.gov (United States)

    Ernsting, D; Billington, D; Haynes, T D; Millichamp, T E; Taylor, J W; Duffy, J A; Giblin, S R; Dewhurst, J K; Dugdale, S B

    2014-12-10

    A method for computing electron momentum densities and Compton profiles from ab initio calculations is presented. Reciprocal space is divided into optimally-shaped tetrahedra for interpolation, and the linear tetrahedron method is used to obtain the momentum density and its projections such as Compton profiles. Results are presented and evaluated against experimental data for Be, Cu, Ni, Fe3Pt, and YBa2Cu4O8, demonstrating the accuracy of our method in a wide variety of crystal structures.

  6. Multi-Center Electronic Structure Calculations for Plasma Equation of State

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, B G; Johnson, D D; Alam, A

    2010-12-14

    We report on an approach for computing electronic structure utilizing solid-state multi-center scattering techniques, but generalized to finite temperatures to model plasmas. This approach has the advantage of handling mixtures at a fundamental level without the imposition of ad hoc continuum lowering models, and incorporates bonding and charge exchange, as well as multi-center effects in the calculation of the continuum density of states.

  7. Structural and electronic properties of cerium from LDA+U calculations

    Directory of Open Access Journals (Sweden)

    F. Kheradmand

    2008-12-01

    Full Text Available  In this work structural, electronic and magnetic properties of alpha and gamma phases of cerium crystal have been calculated by means of the LDA and LDA+U methods. The equilibrium volume and magnetic moment obtained from the GGA approximation in agreement with the experiment are equal to 27.64 Å3 and 0.00018 µB, respectively. This agreement shows that the 4f electrons in alpha phase are itinerant due to the use of the GGA, where no strong correlations have been yet thaken into account. We have observed that even after applying the GGA+U method with U = 6.1 eV, the density of states of f orbital remains still at Fermi surface. Therefore, in complete accord with the experiment, our results show that the 4f electrons in the alpha phase are not localized. This is the case where the LDA and the GGA approximations could not describe the gamma phase properly. Indeed, physical properties of the gamma phase is consistent with the experiment and could only be reproduced after applying LDA+U method with U = 4.4 eV. In this way, the value of equilibrium volume and magnetic moment calculated for the gamma phase were found to be 34.33 Å3 and 1.15 µB, respectively. After including correlations among 4f electrons the γ-Ce DOS is positioned at its more reasonable place lower than Fermi level compared with the DOS obtained from GGA calculations. Our results, then, show that the 4f electrons in the gamma phase, as opposed to the alpha phase, are localized which is indicative of the fact that gamma cerium is a strongly correlated system. The volume of 11 kbar has been obtained for the pressure of the alpha-gamma phase transition .

  8. Ab initio calculations of the electronic structure and bonding characteristics of LaB6

    Science.gov (United States)

    Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.

    2005-12-01

    Lanthanum hexaboride ( LaB6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB6 system and partially explains its high efficiency as a thermionic emitter.

  9. Calculation of electron trajectory and energy deposition in no screening region

    Energy Technology Data Exchange (ETDEWEB)

    Kia, Mohammad Reza, E-mail: m_r_kia@aut.ac.ir; Noshad, Houshyar, E-mail: hnoshad@aut.ac.ir

    2016-01-01

    The probability density function (PDF) of energy for inelastic collision is obtained by solving the integro-differential form of the quantity equation with the Bhabha differential cross section for particles with spin 1/2. Hence, the total PDF in no screening region is determined by folding theory with the following two assumptions: (1) the electron loses energy by collision and radiation and (2) the electron velocity does not change with a thin absorber. Therefore, a set of coupled stochastic differential equations based on the deviation and energy loss PDFs for electron is presented to obtain the electron trajectory inside the target. The energy PDFs for an electron beam with incident energy of 15.7 MeV inside aluminum and copper are calculated. Besides, the dose distributions for an electron beam with incident energies of 20, 10.2, 6, and 0.5 MeV in water are obtained. The results are in excellent agreement with the experimental data reported in the literature.

  10. Quantum-mechanical calculations of cross sections for electron collisions with atoms and molecules

    CERN Document Server

    Bartschat, Klaus; Zatsarinny, Oleg

    2016-01-01

    An overview of quantum-mechanical methods to generate cross-section data for electron collisions with atoms and molecules is presented. Particular emphasis is placed on the time-independent close-coupling approach, since it is particularly suitable for low-energy collisions and also allows for systematic improvements as well as uncertainty estimates. The basic ideas are illustrated with examples for electron collisions with argon atoms and methane. For many atomic systems, such as e-Ar collisions, highly reliable cross sections can now be computed with quantified uncertainties. On the other hand, while electron collision calculations with molecules do provide key input data for plasma models, the methods and computer codes presently used require further development to make these inputs robust.

  11. Method for calculating ionic and electronic defect concentrations in y-stabilised zirconia

    Energy Technology Data Exchange (ETDEWEB)

    Poulsen, F.W. [Risoe National Lab., Materials Research Dept., Roskilde (Denmark)

    1997-10-01

    A numerical (trial and error) method for calculation of concentration of ions, vacancies and ionic and electronic defects in solids (Brouwer-type diagrams) is presented. No approximations or truncations of the set of equations describing the chemistry for the various defect regions are used. Doped zirconia and doped thoria with simultaneous presence of protonic and electronic defects are taken as examples: 7 concentrations as function of oxygen partial pressure and/or water vapour partial pressure are determined. Realistic values for the equilibrium constants for equilibration with oxygen gas and water vapour, as well as for the internal equilibrium between holes and electrons were taken from the literature. The present mathematical method is versatile - it has also been employed by the author to treat more complex systems, such as perovskite structure oxides with over- and under-stoichiometry in oxygen, cation vacancies and simultaneous presence of protons. (au) 6 refs.

  12. Electronic Transport in Monolayer Graphene with Extreme Physical Deformation: ab Initio Density Functional Calculation

    CERN Document Server

    Gao, Haiyuan; Li, Meijiao; Guo, Zhendong; Chen, Hongshen; Jin, Zhonghe; Yu, Bin

    2011-01-01

    Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature radius and bending angle are discussed how they modify the transport properties of the deformed graphene sheet comparing to the corresponding flat ones. The local density of state reveals that energy state modification caused by the physical bending is highly localized. It is observed that the transport properties of bent graphene with a wide range of geometrical configurations are insensitive to the structural deformation in the low-energy transmission spectra, even in the extreme case of bending. The results support that graphene, with its superb electromechanical robustness, could serve as a viable material platform in a spectrum of applications such as photovoltaics, flexible electronics, OLED, and 3D electronic chips.

  13. Calculation of the spectrum of quasiparticle electron excitations in organic molecular semiconductors

    Energy Technology Data Exchange (ETDEWEB)

    Tikhonov, E. V., E-mail: tikhonov@mig.phys.msu.ru [Moscow State University (Russian Federation); Uspenskii, Yu. A. [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation); Khokhlov, D. R. [Moscow State University (Russian Federation)

    2015-06-15

    A quasiparticle electronic spectrum belongs to the characteristics of nanoobjects that are most important for applications. The following methods of calculating the electronic spectrum are analyzed: the Kohn-Sham equations of the density functional theory (DFT), the hybrid functional method, the GW approximation, and the Lehmann approximation used in the spectral representation of one-electron Green’s function. The results of these approaches are compared with the data of photoemission measurements of benzene, PTCDA, and phthalocyanine (CuPc, H{sub 2}Pc, FePc, PtPc) molecules, which are typical representatives of organic molecular semiconductors (OMS). This comparison demonstrates that the Kohn-Sham equations of DFT incorrectly reproduce the electronic spectrum of OMS. The hybrid functional method correctly describes the spectrum of the valence and conduction bands; however, the HOMO-LUMO gap width is significantly underestimated. The correct gap width is obtained in both the GW approximation and the Lehmann approach, and the total energy in this approach can be calculated in the local density approximation of DFT.

  14. Ab initio transport calculations of molecular wires with electron-phonon couplings

    Science.gov (United States)

    Hirose, Kenji; Kobayashi, Nobuhiko

    2009-03-01

    Understanding of electron transport through nanostructures becomes important with the advancement of fabrication process to construct atomic-scale devices. Due to the drastic change of transport properties by contact conditions to electrodes in local electric fields, first-principles calculation approaches are indispensable to understand and characterize the transport properties of nanometer-scale molecular devices. Here we study the transport properties of molecular wires between metallic electrodes, especially focusing on the effects of contacts to electrodes and of the electron-phonon interactions. We use an ab initio calculation method based on the scattering waves, which are obtained by the recursion-transfer-matrix (RTM) method, combined with non-equilibrium Green's function (NEGF) method including the electron-phonon scatterings. We find that conductance shows exponential behaviors as a function of the length of molecular wires due to tunneling process determined by the HOMO-LUMO energy gap. From the voltage drop behaviors inside the molecular wires, we show that the contact resistances are dominant source for the bias drop and thus are related to local heating. We will present the electron-phonon coupling effects at contact on the inelastic scattering and discuss on the local heating and local temperature, comparing them with those of metallic atomic wires.

  15. A novel Gaussian-Sinc mixed basis set for electronic structure calculations

    Science.gov (United States)

    Jerke, Jonathan L.; Lee, Young; Tymczak, C. J.

    2015-08-01

    A Gaussian-Sinc basis set methodology is presented for the calculation of the electronic structure of atoms and molecules at the Hartree-Fock level of theory. This methodology has several advantages over previous methods. The all-electron electronic structure in a Gaussian-Sinc mixed basis spans both the "localized" and "delocalized" regions. A basis set for each region is combined to make a new basis methodology—a lattice of orthonormal sinc functions is used to represent the "delocalized" regions and the atom-centered Gaussian functions are used to represent the "localized" regions to any desired accuracy. For this mixed basis, all the Coulomb integrals are definable and can be computed in a dimensional separated methodology. Additionally, the Sinc basis is translationally invariant, which allows for the Coulomb singularity to be placed anywhere including on lattice sites. Finally, boundary conditions are always satisfied with this basis. To demonstrate the utility of this method, we calculated the ground state Hartree-Fock energies for atoms up to neon, the diatomic systems H2, O2, and N2, and the multi-atom system benzene. Together, it is shown that the Gaussian-Sinc mixed basis set is a flexible and accurate method for solving the electronic structure of atomic and molecular species.

  16. Short wavelength laser calculations for electron pumping in neon-like krypton (Kr XXVII)

    Science.gov (United States)

    Feldman, U.; Bhatia, A. K.; Suckewer, S.

    1983-01-01

    Calculations of electron impact collision strengths and spontaneous radiative decay rates are made for neon-like krypton (Kr XXVII) for the 2s2 2p6, 2s2 2p5 3s, 2s2 2p5 3p, and 2s2 2p5 3d configurations. From these atomic data, the level populations as a function of the electron density are calculated at two temperatures, 1 x 10 to the 7th K and 3 x 10 to the 7th K. An analysis of level populations reveals that a volume of krypton in which a significant number of the ions are in the Kr XXVII degree of ionization can produce a significant gain in transition between the 2s2 2p5 3s and 2s2 2p5 3p configurations. At an electron density of 1 x 10 to the 19th/cu cm the plasma length has to be of the order of 1 m; at a density of 1 x 10 to the 21st/cu cm the length is reduced to approximately 0.5 cm; and at an electron density of 1 x 10 to the 22nd/cu cm the length of the plasma is further reduced to approximately 1 mm.

  17. Nonrelativistic structure calculations of two-electron ions in a strongly coupled plasma environment

    Energy Technology Data Exchange (ETDEWEB)

    Bhattacharyya, S.; Saha, J. K.; Mukherjee, T. K.

    2015-04-01

    In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with the Linac coherent light source (LCLS) x-ray free electron laser (FEL) and the Orion laser has been addressed. In both kinds of experiments, heliumlike and hydrogenlike spectral lines are used for plasma diagnostics. However, there exist no precise theoretical calculations for He-like ions within a dense plasma environment. The strong need for an accurate theoretical estimate for spectral properties of He-like ions in a strongly coupled plasma environment leads us to perform ab initio calculations in the framework of the Rayleigh-Ritz variation principle in Hylleraas coordinates where an ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with an extended basis inside a finite domain is presented here. The present values of electron densities corresponding to the disappearance of different spectral lines obtained within the framework of an ion-sphere potential show excellent agreement with Orion laser experiments in Al plasma and with recent theories. Moreover, this method is extended to predict the critical plasma densities at which the spectral lines of H-like and He-like carbon and argon ions disappear. Incidental degeneracy and level-crossing phenomena are being reported for two-electron ions embedded in strongly coupled plasma. Thermodynamic pressure experienced by the ions in their respective ground states inside the ion spheres is also reported.

  18. Comparison of measured and Monte Carlo calculated dose distributions in inhomogeneous phantoms in clinical electron beams

    Science.gov (United States)

    Doucet, R.; Olivares, M.; DeBlois, F.; Podgorsak, E. B.; Kawrakow, I.; Seuntjens, J.

    2003-08-01

    Calculations of dose distributions in heterogeneous phantoms in clinical electron beams, carried out using the fast voxel Monte Carlo (MC) system XVMC and the conventional MC code EGSnrc, were compared with measurements. Irradiations were performed using the 9 MeV and 15 MeV beams from a Varian Clinac-18 accelerator with a 10 × 10 cm2 applicator and an SSD of 100 cm. Depth doses were measured with thermoluminescent dosimetry techniques (TLD 700) in phantoms consisting of slabs of Solid WaterTM (SW) and bone and slabs of SW and lung tissue-equivalent materials. Lateral profiles in water were measured using an electron diode at different depths behind one and two immersed aluminium rods. The accelerator was modelled using the EGS4/BEAM system and optimized phase-space files were used as input to the EGSnrc and the XVMC calculations. Also, for the XVMC, an experiment-based beam model was used. All measurements were corrected by the EGSnrc-calculated stopping power ratios. Overall, there is excellent agreement between the corrected experimental and the two MC dose distributions. Small remaining discrepancies may be due to the non-equivalence between physical and simulated tissue-equivalent materials and to detector fluence perturbation effect correction factors that were calculated for the 9 MeV beam at selected depths in the heterogeneous phantoms.

  19. Comparison of measured and Monte Carlo calculated dose distributions in inhomogeneous phantoms in clinical electron beams

    Energy Technology Data Exchange (ETDEWEB)

    Doucet, R [Medical Physics Unit, McGill University, Montreal General Hospital, 1650 Ave Cedar, Montreal H3G 1A4 (Canada); Olivares, M [Medical Physics Unit, McGill University, Montreal General Hospital, 1650 Ave Cedar, Montreal H3G 1A4 (Canada); DeBlois, F [Medical Physics Unit, McGill University, Montreal General Hospital, 1650 Ave Cedar, Montreal H3G 1A4 (Canada); Podgorsak, E B [Medical Physics Unit, McGill University, Montreal General Hospital, 1650 Ave Cedar, Montreal H3G 1A4 (Canada); Kawrakow, I [National Research Council Canada, Ionizing Radiation Standards Group, Ottawa K1A 0R6, Canada (Canada); Seuntjens, J [Medical Physics Unit, McGill University, Montreal General Hospital, 1650 Ave Cedar, Montreal H3G 1A4 (Canada)

    2003-08-07

    Calculations of dose distributions in heterogeneous phantoms in clinical electron beams, carried out using the fast voxel Monte Carlo (MC) system XVMC and the conventional MC code EGSnrc, were compared with measurements. Irradiations were performed using the 9 MeV and 15 MeV beams from a Varian Clinac-18 accelerator with a 10 x 10 cm{sup 2} applicator and an SSD of 100 cm. Depth doses were measured with thermoluminescent dosimetry techniques (TLD 700) in phantoms consisting of slabs of Solid Water{sup TM} (SW) and bone and slabs of SW and lung tissue-equivalent materials. Lateral profiles in water were measured using an electron diode at different depths behind one and two immersed aluminium rods. The accelerator was modelled using the EGS4/BEAM system and optimized phase-space files were used as input to the EGSnrc and the XVMC calculations. Also, for the XVMC, an experiment-based beam model was used. All measurements were corrected by the EGSnrc-calculated stopping power ratios. Overall, there is excellent agreement between the corrected experimental and the two MC dose distributions. Small remaining discrepancies may be due to the non-equivalence between physical and simulated tissue-equivalent materials and to detector fluence perturbation effect correction factors that were calculated for the 9 MeV beam at selected depths in the heterogeneous phantoms.

  20. First-Principles Correlated Electron Calculations of Photoabsorption in Small Sodium Clusters

    CERN Document Server

    Priya, Pradip Kumar; Shukla, Alok

    2016-01-01

    We present correlated electron calculations of the linear photoabsorption spectra of small neutral closed- and open-shell sodium clusters (Na$_{n}$, n=2-6), as well as closed-shell cation clusters (Na$_{n}$$^{+}$, n=3, 5). We have employed the configuration interaction (CI) methodology at the full CI (FCI) and quadruple CI (QCI) levels to compute the ground, and the low-lying excited states of the clusters. For most clusters, besides the minimum energy structures, we also consider their energetically close isomers. The photoabsorption spectra were computed under the electric-dipole approximation, employing the dipole-matrix elements connecting the ground state with the excited states of each isomer. Our calculations were tested rigorously for convergence with respect to the basis set, as well as with respect to the size of the active orbital space employed in the CI calculations. Excellent quantitative agreement is observed between our results, and experiments, where available.

  1. H to Zn Ionization Equilibrium for the Non-Maxwellian Electron kappa-distributions: Updated Calculations

    CERN Document Server

    Dzifcakova, Elena

    2013-01-01

    New data for calculation of the ionization and recombination rates have have been published in the past few years. Most of these are included in CHIANTI database. We used these data to calculate collisional ionization and recombination rates for the non-Maxwellian kappa-distributions with an enhanced number of particles in the high-energy tail, which have been detected in the solar transition region and the solar wind. Ionization equilibria for elements H to Zn are derived. The kappa-distributions significantly influence both the ionization and recombination rates and widen the ion abundance peaks. In comparison with Maxwellian distribution, the ion abundance peaks can also be shifted to lower or higher temperatures. The updated ionization equilibrium calculations result in large changes for several ions, notably Fe VIII--XIV. The results are supplied in electronic form compatible with the CHIANTI database.

  2. Fine-grid calculations for stellar electron and positron capture rates on Fe isotopes

    Energy Technology Data Exchange (ETDEWEB)

    Nabi, Jameel-Un, E-mail: jameel@giki.edu.pk [Ghulam Ishaq Khan Institute of Engineering Sciences and Technology, Faculty of Engineering Sciences (Pakistan); Tawfik, Abdel Nasser, E-mail: a.tawfik@eng.mti.edu.eg [MTI University, Egyptian Center for Theoretical Physics (ECTP) (Egypt)

    2013-03-15

    The acquisition of precise and reliable nuclear data is a prerequisite to success for stellar evolution and nucleosynthesis studies. Core-collapse simulators find it challenging to generate an explosion from the collapse of the core of massive stars. It is believed that a better understanding of the microphysics of core-collapse can lead to successful results. The weak interaction processes are able to trigger the collapse and control the lepton-to-baryon ratio (Y{sub e}) of the corematerial. It is suggested that the temporal variation of Y{sub e} within the core of a massive star has a pivotal role to play in the stellar evolution and a fine-tuning of this parameter at various stages of presupernova evolution is the key to generate an explosion. During the presupernova evolution of massive stars, isotopes of iron, mainly {sup 54-56}Fe, are considered to be key players in controlling Y{sub e} ratio via electron capture on these nuclides. Recently an improved microscopic calculation of weak-interaction-mediated rates for iron isotopes was introduced using the proton-neutron quasiparticle random-phase-approximation (pn-QRPA) theory. The pn-QRPA theory allows a microscopic state-by-state calculation of stellar capture rates which greatly increases the reliability of calculated rates. The results were suggestive of some fine-tuning of the Y{sub e} ratio during various phases of stellar evolution. Here we present for the first time the fine-grid calculation of the electron and positron capture rates on {sup 54-56}Fe. The sensitivity of the pn-QRPA calculated capture rates to the deformation parameter is also studied in this work. Core-collapse simulators may find this calculation suitable for interpolation purposes and for necessary incorporation in the stellar evolution codes.

  3. Semiempirical Theories of the Affinities of Negative Atomic Ions

    Science.gov (United States)

    Edie, John W.

    1961-01-01

    The determination of the electron affinities of negative atomic ions by means of direct experimental investigation is limited. To supplement the meager experimental results, several semiempirical theories have been advanced. One commonly used technique involves extrapolating the electron affinities along the isoelectronic sequences, The most recent of these extrapolations Is studied by extending the method to Include one more member of the isoelectronic sequence, When the results show that this extension does not increase the accuracy of the calculations, several possible explanations for this situation are explored. A different approach to the problem is suggested by the regularities appearing in the electron affinities. Noting that the regular linear pattern that exists for the ionization potentials of the p electrons as a function of Z, repeats itself for different degrees of ionization q, the slopes and intercepts of these curves are extrapolated to the case of the negative Ion. The method is placed on a theoretical basis by calculating the Slater parameters as functions of q and n, the number of equivalent p-electrons. These functions are no more than quadratic in q and n. The electron affinities are calculated by extending the linear relations that exist for the neutral atoms and positive ions to the negative ions. The extrapolated. slopes are apparently correct, but the intercepts must be slightly altered to agree with experiment. For this purpose one or two experimental affinities (depending on the extrapolation method) are used in each of the two short periods. The two extrapolation methods used are: (A) an isoelectronic sequence extrapolation of the linear pattern as such; (B) the same extrapolation of a linearization of this pattern (configuration centers) combined with an extrapolation of the other terms of the ground configurations. The latter method Is preferable, since it requires only experimental point for each period. The results agree within

  4. Simulation calculation for the energy deposition profile and the transmission fraction of intense pulsed electron beam at various incident angles

    CERN Document Server

    Yang Hai Liang; Zhang Jia Sheng; Huang Jian Jun; Sun Jian Feng

    2002-01-01

    The incident angles have a heavy effect on the intense pulsed electron beam energy deposition profile, energy deposition fraction and beam current transmission fraction in material. The author presents electron beam energy deposition profile and energy deposition fraction versus electron energy (0.5-2.0 MeV), at various incident angles for three aluminum targets of various thickness via theoretical calculation. The intense pulsed electron beam current transmission fractions versus electron energy (0.4-1.4 MeV) at various incident angles for three thickness of carbon targets were also theoretically calculated. The calculation results indicate that the deposition energy in unit mass of material surface layer increase with the rise of electron beam incident angle, and electron beam with low incident angle (closer to normal incident angle) penetrates deeper into the target material. The electron beams deposit more energy in unit mass of material surface layer at 60 degree-70 degree incident angle

  5. Analytical calculation of electron group velocity surfaces in uniform strained graphene

    Science.gov (United States)

    Gómez-Arias, Wilfrido A.; Naumis, Gerardo G.

    2016-12-01

    Electron group velocity for graphene under uniform strain is obtained analytically by using the tight-binding (TB) approximation. Such closed analytical expressions are useful in order to calculate the electronic, thermal and optical properties of strained graphene. These results allow to understand the behavior of electrons when graphene is subjected to strong strain and nonlinear corrections, for which the usual Dirac approach is no longer valid. Some particular cases of uniaxial and shear strain were analyzed. The evolution of the electron group velocity indicates a break-up of the trigonal warping symmetry, which is replaced by a warping consistent with the symmetry of the strained reciprocal lattice. To do this, analytical expressions for the shape of the first Brillouin zone (BZ) of the honeycomb strained reciprocal lattice are provided. Finally, the Fermi velocity becomes strongly anisotropic, i.e., for a strong pure shear strain (20% of the lattice parameter), the two inequivalent Dirac cones merge and the Fermi velocity is zero in one of the principal axis of deformation. We found that nonlinear terms are essential to describe the effects of deformation for electrons near or at the Fermi energy.

  6. Structural stabilities, elastic and electronic properties of chromium tetraboride from first-principles calculations

    Science.gov (United States)

    Xu, C.; Li, Q.; Liu, C. M.; Duan, M. Y.; Wang, H. K.

    2016-05-01

    First-principles calculations are employed to investigate the structural and elastic properties, formation enthalpies and chemical bonding features as well as hardness values of chromium tetraboride (CrB4) with different structures. The lattice parameters, Poisson’s ratio and B/G ratio are also derived. Our calculations indicate that the orthorhombic structure with Pnnm symmetry is the most energetically stable one for CrB4. Except for WB4P63/mmc structure with imaginary frequencies, another six new structures are investigated through the full phonon dispersion calculations. Their mechanical and thermodynamic stabilities are also studied by calculating the elastic constants and formation enthalpies. Our calculations show that the thermodynamic stabilities of all these CrB4 phases can be enhanced under high pressure. The large shear moduli, Young’s moduli and hardness values indicate that these CrB4 phases are potential hard materials. Analyses of the densities of states (DOSs) and electron localization functions (ELFs) provide further understandings of the chemical and physical properties of these CrB4 phases. It is observed that the large occupations and high strengths of the B-B covalent bonds are important for the stabilities, incompressibility and hardnesses of these CrB4 phases.

  7. Calculation of multiple-scattering angular distributions of electrons and positrons

    Energy Technology Data Exchange (ETDEWEB)

    Negreanu, C. [Paul Scherrer Institute, CH-5232 PSI Villigen (Switzerland); Swiss Federal Institute of Technology (EPFL), CH-1015 Laussane (Switzerland); Llovet, X. [Serveis Cientifico-Tecnics, Universitat de Barcelona, Societat Catalana de Fisica (IEC), Lluis Sole i Sabaris 1-3, ES-08028 Barcelona (Spain); Chawla, R. [Paul Scherrer Institute, CH-5232 PSI Villigen (Switzerland); Swiss Federal Institute of Technology (EPFL), CH-1015 Laussane (Switzerland); Salvat, F. [Facultat de Fisica (ECM), Universitat de Barcelona, Societat Catalana de Fisica (IEC), Diagonal 647, ES-08028 Barcelona (Spain)]. E-mail: cesc@ecm.ub.es

    2005-12-15

    A robust numerical algorithm for the calculation of multiple-scattering angular distributions of high-energy electrons and positrons is described. This algorithm implements the multiple-scattering theories of Goudsmit-Saunderson, which disregards energy losses, and of Lewis, which accounts for energy losses within the continuous slowing down approximation. We have used partial-wave elastic scattering differential cross sections, generated with a recently developed program ELSEPA, in the calculations. The contribution of inelastic collisions to multiple-scattering angular distributions is treated in detail using inelastic scattering angular differential cross sections obtained from the Sternheimer-Liljequist generalised oscillator strength model. The stopping powers adopted in the calculations are consistent with the values recommended in the ICRU 37 report. The coefficients in the Legendre expansion of the single-scattering distribution are calculated by using the N-point Gauss-Legendre integration formula, coded in such a way that it allows the generation of a large number of expansion coefficients simultaneously. A computer program has been written to calculate angular multiple-scattering distributions for given path lengths, which can be readily adopted for class I Monte Carlo simulations.

  8. Multiscale modeling of femtosecond laser irradiation on copper film with electron thermal conductivity from ab initio calculation

    CERN Document Server

    Ji, Pengfei

    2016-01-01

    By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction, which couples the classical molecular dynamics and two-temperature model. The results indicated that the electron thermal conductivity obtained from ab initio calculation leads to faster thermal diffusion than that using the electron thermal conductivity from empirical determination, which further induces deeper melting region, larger number of density waves travelling inside the copper film and more various speeds of atomic clusters ablated from the irradiated film surface.

  9. Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems

    Energy Technology Data Exchange (ETDEWEB)

    Yao, Y. X. [Ames Lab., Ames, IA (United States); Liu, Jun [Ames Lab., Ames, IA (United States); Wang, Cai-Zhuang [Ames Lab., Ames, IA (United States); Ho, Kai-Ming [Ames Lab., Ames, IA (United States)

    2014-01-23

    We generalized the commonly used Gutzwiller approximation for calculating the electronic structure and total energy of strongly correlated electron systems. In our method, the evaluation of one-body and two-body density matrix elements of the Hamiltonian is simplified using a renormalization approximation to achieve better scaling of the computational effort as a function of system size. To achieve a clear presentation of the concept and methodology, we describe the detailed formalism for a finite hydrogen system with minimal basis set. We applied the correlation matrix renormalization approximation approach to a H2 dimer and H8 cubic fragment with minimal basis sets, as well as a H2 molecule with a large basis set. The results compare favorably with sophisticated quantum chemical calculations. We believe our approach can serve as an alternative way to build up the exchange-correlation energy functional for an improved density functional theory description of systems with strong electron correlations.

  10. Adjustment of Born-Oppenheimer electronic wave functions to simplify close coupling calculations.

    Science.gov (United States)

    Buenker, Robert J; Liebermann, Heinz-Peter; Zhang, Yu; Wu, Yong; Yan, Lingling; Liu, Chunhua; Qu, Yizhi; Wang, Jianguo

    2013-04-30

    Technical problems connected with use of the Born-Oppenheimer clamped-nuclei approximation to generate electronic wave functions, potential energy surfaces (PES), and associated properties are discussed. A computational procedure for adjusting the phases of the wave functions, as well as their order when potential crossings occur, is presented which is based on the calculation of overlaps between sets of molecular orbitals and configuration interaction eigenfunctions obtained at neighboring nuclear conformations. This approach has significant advantages for theoretical treatments describing atomic collisions and photo-dissociation processes by means of ab initio PES, electronic transition moments, and nonadiabatic radial and rotational coupling matrix elements. It ensures that the electronic wave functions are continuous over the entire range of nuclear conformations considered, thereby greatly simplifying the process of obtaining the above quantities from the results of single-point Born-Oppenheimer calculations. The overlap results are also used to define a diabatic transformation of the wave functions obtained for conical intersections that greatly simplifies the computation of off-diagonal matrix elements by eliminating the need for complex phase factors.

  11. Electronic properties of tantalum pentoxide polymorphs from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lee, J. [Department of Materials Science and Engineering, University of Michigan, Ann Arbor 48109 (United States); Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor 48109 (United States); Lu, W. [Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor 48109 (United States); Kioupakis, E., E-mail: kioup@umich.edu [Department of Materials Science and Engineering, University of Michigan, Ann Arbor 48109 (United States)

    2014-11-17

    Tantalum pentoxide (Ta{sub 2}O{sub 5}) is extensively studied for its attractive properties in dielectric films, anti-reflection coatings, and resistive switching memory. Although various crystalline structures of tantalum pentoxide have been reported, its structural, electronic, and optical properties still remain a subject of research. We investigate the electronic and optical properties of crystalline and amorphous Ta{sub 2}O{sub 5} structures using first-principles calculations based on density functional theory and the GW method. The calculated band gaps of the crystalline structures are too small to explain the experimental measurements, but the amorphous structure exhibits a strong exciton binding energy and an optical band gap (∼4 eV) in agreement with experiment. We determine the atomic orbitals that constitute the conduction band for each polymorph and analyze the dependence of the band gap on the atomic geometry. Our results establish the connection between the underlying structure and the electronic and optical properties of Ta{sub 2}O{sub 5}.

  12. Quantum chemical calculations of tryptophan → heme electron and excitation energy transfer rates in myoglobin.

    Science.gov (United States)

    Suess, Christian J; Hirst, Jonathan D; Besley, Nicholas A

    2017-04-01

    The development of optical multidimensional spectroscopic techniques has opened up new possibilities for the study of biological processes. Recently, ultrafast two-dimensional ultraviolet spectroscopy experiments have determined the rates of tryptophan → heme electron transfer and excitation energy transfer for the two tryptophan residues in myoglobin (Consani et al., Science, 2013, 339, 1586). Here, we show that accurate prediction of these rates can be achieved using Marcus theory in conjunction with time-dependent density functional theory. Key intermediate residues between the donor and acceptor are identified, and in particular the residues Val68 and Ile75 play a critical role in calculations of the electron coupling matrix elements. Our calculations demonstrate how small changes in structure can have a large effect on the rates, and show that the different rates of electron transfer are dictated by the distance between the heme and tryptophan residues, while for excitation energy transfer the orientation of the tryptophan residues relative to the heme is important. © 2017 The Authors Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

  13. Electronic and optical properties of AlN under pressure: DFT calculations

    Science.gov (United States)

    Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

    2017-01-01

    Structural, elastic, optical, and electronic properties of wurtzite (WZ), zinc-blende (ZB), and rocksalt (RS) structures of AlN are investigated using the first-principles method and within the framework of density functional theory (DFT). Lattice parameters, bulk modulus, shear modulus, Young’s modulus, and elastic constants are calculated at zero pressure and compared with other experimental and theoretical results. The wurtzite and zinc-blende structures have a transition to rocksalt phase at the pressures of 12.7 GPa and 14 GPa, respectively. The electronic properties are calculated using both GGA and EV-GGA approximations; the obtained results by EV-GGA approximation are in much better agreement with the available experimental data. The RS phase has the largest bandgap with an amount of 4.98 eV; by increasing pressure, this amount is also increased. The optical properties like dielectric function, energy loss function, refractive index, and extinction coefficient are calculated under pressure using GGA approximation. Inter-band transitions are investigated using the peaks of imaginary part of the dielectric function and these transitions mainly occur from N-2p to Al-3p levels. The results show that the RS structure has more different properties than the WZ and ZB structures.

  14. Molecular structure, vibrational, electronic and thermal properties of 4-vinylcyclohexene by quantum chemical calculations.

    Science.gov (United States)

    Nagabalasubramanian, P B; Periandy, S; Karabacak, Mehmet; Govindarajan, M

    2015-06-15

    The solid phase FT-IR and FT-Raman spectra of 4-vinylcyclohexene (abbreviated as 4-VCH) have been recorded in the region 4000-100cm(-1). The optimized molecular geometry and vibrational frequencies of the fundamental modes of 4-VCH have been precisely assigned and analyzed with the aid of structure optimizations and normal coordinate force field calculations based on density functional theory (DFT) method at 6-311++G(d,p) level basis set. The theoretical frequencies were properly scaled and compared with experimentally obtained FT-IR and FT-Raman spectra. Also, the effect due the substitution of vinyl group on the ring vibrational frequencies was analyzed and a detailed interpretation of the vibrational spectra of this compound has been made on the basis of the calculated total energy distribution (TED). The time dependent DFT (TD-DFT) method was employed to predict its electronic properties, such as electronic transitions by UV-Visible analysis, HOMO and LUMO energies, molecular electrostatic potential (MEP) and various global reactivity and selectivity descriptors (chemical hardness, chemical potential, softness, electrophilicity index). Stability of the molecule arising from hyper conjugative interaction, charge delocalization has been analyzed using natural bond orbital (NBO) analysis. Atomic charges obtained by Mulliken population analysis and NBO analysis are compared. Thermodynamic properties (heat capacity, entropy and enthalpy) of the title compound at different temperatures are also calculated.

  15. Self-assembled peptide nanotubes as electronic materials: An evaluation from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Akdim, Brahim, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States); General Dynamics Information Technology, Inc., 500 Springfield Pike, Dayton, Ohio 454331 (United States); Pachter, Ruth, E-mail: brahim.akdim.ctr@us.af.mil, E-mail: ruth.pachter@us.af.mil; Naik, Rajesh R. [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States)

    2015-05-04

    In this letter, we report on the evaluation of diphenylalanine (FF), dityrosine (YY), and phenylalanine-tryptophan (FW) self-assembled peptide nanotube structures for electronics and photonics applications. Realistic bulk peptide nanotube material models were used in density functional theory calculations to mimic the well-ordered tubular nanostructures. Importantly, validated functionals were applied, specifically by using a London dispersion correction to model intertube interactions and a range-separated hybrid functional for accurate bandgap calculations. Bandgaps were found consistent with available experimental data for FF, and also corroborate the higher conductance reported for FW in comparison to FF peptide nanotubes. Interestingly, the predicted bandgap for the YY tubular nanostructure was found to be slightly higher than that of FW, suggesting higher conductance as well. In addition, the band structure calculations along the high symmetry line of nanotube axis revealed a direct bandgap for FF. The results enhance our understanding of the electronic properties of these material systems and will pave the way into their application in devices.

  16. First-principles calculations of BC{sub 4}N nanostructures: stability and electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Freitas, A.; Azevedo, S. [Universidade Federal da Paraiba, CCEN, Departamento de Fisica, Joao Pessoa, PB (Brazil); Machado, M. [Universidade Federal de Pelotas, Departamento de Fisica, Pelotas, RS (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitoria da Conquista, Vitoria da Conquista, BA (Brazil)

    2012-07-15

    In this work, we apply first-principles methods to investigate the stability and electronic structure of BC{sub 4}N nanostructures which were constructed from hexagonal graphite layers where substitutional nitrogen and boron atoms are placed at specific sites. These layers were rolled up to form zigzag and armchair nanotubes, with diameters varying from 7 to 12 A, or cut and bent to form nanocones, with 60 and 120 disclination angles. The calculation results indicate that the most stable structures are the ones which maximize the number of B-N and C-C bonds. It is found that the zigzag nanotubes are more stable than the armchair ones, where the strain energy decreases with increasing tube diameter D, following a 1/D {sup 2} law. The results show that the 60 disclination nanocones are the most stable ones. Additionally, the calculated electronic properties indicate a semiconducting behavior for all calculated structures, which is intermediate to the typical behaviors found for hexagonal boron nitride and graphene. (orig.)

  17. Electronic Structure of Cu(tmdt2 Studied with First-Principles Calculations

    Directory of Open Access Journals (Sweden)

    Kiyoyuki Terakura

    2012-08-01

    Full Text Available We have studied the electronic structure of Cu(tmdt2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM exchange coupling along the crystal a-axis. The electronic structures are analyzed in terms of the molecular orbitals near the Fermi level of isolated Cu(tmdt2 molecule. This analysis reveals that the system is characterized by the half-filled pdσ(− band whose intermolecular hopping integrals have strong one-dimensionality along the crystal a-axis. As the exchange splitting of the band is larger than the band width, the basic mechanism of the AFM exchange coupling is the superexchange. It will also be shown that two more ligand orbitals which are fairly insensitive to magnetism are located near the Fermi level. Because of the presence of these orbitals, the present calculation predicts that Cu(tmdt2 is metallic even in its AFM state, being inconsistent with the available experiment. Some comments will be made on the difference between Cu(tmdt2 and Cu(dmdt2.

  18. Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by {sup 35}Cl NQR spectroscopy and DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bronisz, K. [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland); Ostafin, M. [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland)], E-mail: ostifnqr@amu.edu.pl; Poleshchuk, O. Kh. [Department of Chemistry, Tomsk Pedagogical University, Komsomolskii 75, 634041 Tomsk (Russian Federation); Mielcarek, J. [Faculty of Pharmacy, University of Medical Sciences, Grunwaldzka 6, 60-780 Poznan (Poland); Nogaj, B. [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland)

    2006-11-08

    Selected derivatives of 1,4-benzodiazepine: lorazepam, lormetazepam, oxazepam and temazepam, used as active substances in anxiolytic drugs, have been studied by {sup 35}Cl NQR method in order to find the correlation between electronic structure and biological activity. The {sup 35}Cl NQR resonance frequencies ({nu} {sub Q}) measured at 77 K have been correlated with the following parameters characterising their biological activity: biological half-life period (t {sub 0.5}), affinity to benzodiazepine receptor (IC{sub 50}) and mean dose equivalent. The results of experimental study of some benzodiazepine derivatives by nuclear quadrupole resonance of {sup 35}Cl nuclei are compared with theoretical results based on DFT calculations which were carried out by means of Gaussian'98 W software.

  19. Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by 35Cl NQR spectroscopy and DFT calculations

    Science.gov (United States)

    Bronisz, K.; Ostafin, M.; Poleshchuk, O. Kh.; Mielcarek, J.; Nogaj, B.

    2006-11-01

    Selected derivatives of 1,4-benzodiazepine: lorazepam, lormetazepam, oxazepam and temazepam, used as active substances in anxiolytic drugs, have been studied by 35Cl NQR method in order to find the correlation between electronic structure and biological activity. The 35Cl NQR resonance frequencies ( νQ) measured at 77 K have been correlated with the following parameters characterising their biological activity: biological half-life period ( t0.5), affinity to benzodiazepine receptor (IC 50) and mean dose equivalent. The results of experimental study of some benzodiazepine derivatives by nuclear quadrupole resonance of 35Cl nuclei are compared with theoretical results based on DFT calculations which were carried out by means of Gaussian'98 W software.

  20. Electronic states and nature of bonding of the molecule PdGe by all electron ab initio HF–CI calculations and mass spectrometric equilibrium experiments

    DEFF Research Database (Denmark)

    Shim, Irene; Kingcade, Joseph E. , Jr.; Gingerich, Karl A.

    1986-01-01

    In the present work we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of six electronic states of the PdGe molecule. The molecule is predicted to have a 3Pi ground state and two low-lying excited states 3Sigma− and 1Sigma+. The electronic structure...

  1. A deterministic partial differential equation model for dose calculation in electron radiotherapy

    Energy Technology Data Exchange (ETDEWEB)

    Duclous, R; Dubroca, B [CELIA and IMB Laboratories, Bordeaux University, 33405 Talence (France); Frank, M, E-mail: duclous@celia.u-bordeaux1.f, E-mail: dubroca@celia.u-bordeaux1.f, E-mail: frank@mathcces.rwth-aachen.d [Department of Mathematics and Center for Computational Engineering Science, RWTH Aachen University, Schinkelstr. 2, 52062 Aachen (Germany)

    2010-07-07

    High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung

  2. A deterministic partial differential equation model for dose calculation in electron radiotherapy

    Science.gov (United States)

    Duclous, R.; Dubroca, B.; Frank, M.

    2010-07-01

    High-energy ionizing radiation is a prominent modality for the treatment of many cancers. The approaches to electron dose calculation can be categorized into semi-empirical models (e.g. Fermi-Eyges, convolution-superposition) and probabilistic methods (e.g. Monte Carlo). A third approach to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. We derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on Berthon et al (2007 J. Sci. Comput. 31 347-89) that exactly preserves the key properties of the analytical solution on the discrete level. We discuss several test cases taken from the medical physics literature. A test case with an academic Henyey-Greenstein scattering kernel is considered. We compare our model to a benchmark discrete ordinate solution. A simplified model of electron interactions with tissue is employed to compute the dose of an electron beam in a water phantom, and a case of irradiation of the vertebral column. Here our model is compared to the PENELOPE Monte Carlo code. In the academic example, the fluences computed with the new model and a benchmark result differ by less than 1%. The depths at half maximum differ by less than 0.6%. In the two comparisons with Monte Carlo, our model gives qualitatively reasonable dose distributions. Due to the crude interaction model, these so far do not have the accuracy needed in clinical practice. However, the new model has a computational cost that is less than one-tenth of the cost of a Monte Carlo simulation. In addition, simulations can be set up in a similar way as a Monte Carlo simulation. If more detailed effects such as coupled electron-photon transport, bremsstrahlung

  3. Ionization potentials and electron affinities from the extended Koopmans' theorem in self-consistent Green's function theory

    CERN Document Server

    Welden, Alicia Rae; Zgid, Dominika

    2015-01-01

    One-body Green's function theories implemented on the real frequency axis offer a natural formalism for the unbiased theoretical determination of quasiparticle spectra in molecules and solids. Self-consistent Green's function methods employing the imaginary axis formalism on the other hand can benefit from the iterative implicit resummation of higher order diagrams that are not included when only the first iteration is performed. Unfortunately, the imaginary axis Green's function does not give direct access to the desired quasiparticle spectra, which undermines its utility. To this end we investigate how reliably one can calculate quasiparticle spectra from the Extended Koopmans' Theorem (EKT) applied to the imaginary time Green's function in a second order approximation (GF2). We find that EKT in conjunction with GF2 yields IPs and EAs that systematically underestimate experimental and accurate coupled-cluster reference values for a variety of molecules and atoms. This establishes that the EKT allows one to ...

  4. Calculation of electrical transport properties and electron entanglement in inhomogeneous quantum wires

    Directory of Open Access Journals (Sweden)

    A A Shokri

    2013-10-01

    Full Text Available In this paper, we have investigated the spin-dependent transport properties and electron entanglement in a mesoscopic system, which consists of two semi-infinite leads (as source and drain separated by a typical quantum wire with a given potential. The properties studied include current-voltage characteristic, electrical conductivity, Fano factor and shot noise, and concurrence. The calculations are based on the transfer matrix method within the effective mass approximation. Using the Landauer formalism and transmission coefficient, the dependence of the considered quantities on type of potential well, length and width of potential well, energy of transmitted electron, temperature and the voltage have been theoretically studied. Also, the effect of the above-mentioned factors has been investigated in the nanostructure. The application of the present results may be useful in designing spintronice devices.

  5. ACRES: An Efficient Method for First-Principles Electronic Structure Calculations of Complex Systems

    Energy Technology Data Exchange (ETDEWEB)

    WAGHMARE,R.V.; KIM,HANCHUL; PARK,I.J.; MODINE,NORMAND A.; MARAGAKIS,P.; KAXIRAS,EFTHIMIOS

    2000-08-29

    The authors discuss their new implementation of the Adaptive Coordinate Real-space Electronic Structure (ACRES) method for studying the atomic and electronic structure of infinite periodic as well as finite systems, based on density functional theory. This improved version aims at making the method widely applicable and efficient, using high performance Fortran on parallel architectures. The scaling of various parts of an ACRES calculation is analyzed and compared to that of plane-wave based methods. The new developments that lead to enhanced performance, and their parallel implementation, are presented in detail. They illustrate the application of ACRES to the study of elemental crystalline solids, molecules and complex crystalline materials, such as blue bronze and zeolites.

  6. First-principles calculations of the electronic structure of one-dimensional C60 polymers

    Science.gov (United States)

    Beu, Titus A.; Onoe, Jun; Hida, Akira

    2005-10-01

    The geometrical and electronic properties of two dimers (one with C2h symmetry) from the Stone-Wales rearrangement sequence of C60 dimers [described by E. Osawa and K. Honda, Full Sci. Technol. 4, 939 (1996)] are investigated by density functional and tight-binding calculations. The trimer and the infinite periodic polymer derived from the C2h symmetry dimer are shown to continue a decreasing trend of the energy gap between the highest occupied (HOMO) and the lowest unoccupied (LUMO) molecular orbitals to values smaller than 0.1 eV. The very small energy gap, in conjunction with the extension of the HOMO orbital over the whole cross-linkage region, provides an explanation for the observed conducting properties of electron beam irradiated C60 films.

  7. Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

    KAUST Repository

    Yang, Hua

    2012-01-01

    Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2O 3 is an antiferromagnetic insulator. For M = Cu or Cd, the systems are half-metallic. Strong absorption in the visible region can be observed in the Cu and Cd-doped systems. Systems with M = Sc, Ti, V, Cr or In are not half-metallic and are insulators. The strongest peaks shift toward shorter wavelengths in the absorption spectra. It is concluded that transition metal doping can modify the electronic structure and optical properties of α-FeMO 3 systems. This journal is © 2012 The Royal Society of Chemistry.

  8. Electronic structures and optical properties induced by silicon twin boundaries: The first-principle calculation

    Energy Technology Data Exchange (ETDEWEB)

    Liu, X.X.; Liu, L.Z. [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Wu, X.L., E-mail: hkxlwu@nju.edu.cn [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Department of Physics, NingBo University, NingBo 315301 (China); Chu, Paul K. [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong (China)

    2015-07-03

    The defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated by first-principle calculation. The defect states in the forbidden bands are identified and based on the established electronic structures, the dielectric functions and absorption coefficients are derived. An important result of our calculations is that visible light absorption by the twinning configuration is enhanced significantly, indicating that twinning structures possibly play an important role in silicon-based photovoltaic devices. - Highlights: • Defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated theoretically. • Dielectric functions and absorption coefficients are derived. • Enhanced visible light absorption by the twinning configuration is demonstrated. • Twinning structures play an important role in silicon-based photovoltaic devices.

  9. Electronic structure and electric field gradient calculations for the Zr{sub 2}Ni intermetallic compound

    Energy Technology Data Exchange (ETDEWEB)

    Umicevic, A.; Belosevic-Cavor, J.; Koteski, V.; Cekic, B.; Ivanovski, V. [Inst. of Nuclear Sciences Vinca, Lab. for Nuclear and Plasma Physics, Belgrade (Yugoslavia)

    2009-09-15

    A detailed theoretical study of the structure and electric field gradients (EFG) of the Zr{sub 2}Ni compound is presented. Using all-electron augmented plane waves plus local orbitals formalism, the equilibrium volume, bulk modulus, and EFGs at both non-equivalent crystallographic positions, Zr and Ni, are calculated. The possible mechanism of formation of the EFGs at both sites are analyzed and discussed. We have also performed supercell calculations with Cd and Ta impurities. Through the comparison of theoretical and experimental EFGs in these cases, we elucidate the role played by the Cd and Ta probe atoms in the time-differential perturbed angular correlation measurements of this compound. (orig.)

  10. Deterministic Partial Differential Equation Model for Dose Calculation in Electron Radiotherapy

    CERN Document Server

    Duclous, Roland; Frank, Martin

    2009-01-01

    Treatment with high energy ionizing radiation is one of the main methods in modern cancer therapy that is in clinical use. During the last decades, two main approaches to dose calculation were used, Monte Carlo simulations and semi-empirical models based on Fermi-Eyges theory. A third way to dose calculation has only recently attracted attention in the medical physics community. This approach is based on the deterministic kinetic equations of radiative transfer. Starting from these, we derive a macroscopic partial differential equation model for electron transport in tissue. This model involves an angular closure in the phase space. It is exact for the free-streaming and the isotropic regime. We solve it numerically by a newly developed HLLC scheme based on [BerCharDub], that exactly preserves key properties of the analytical solution on the discrete level. Several numerical results for test cases from the medical physics literature are presented.

  11. Dielectric-dependent Density Functionals for Accurate Electronic Structure Calculations of Molecules and Solids

    Science.gov (United States)

    Skone, Jonathan; Govoni, Marco; Galli, Giulia

    Dielectric-dependent hybrid [DDH] functionals have recently been shown to yield highly accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than standard GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. In the present talk we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using material dependent, non-empirical parameters. Comparing with state of the art GW calculations and experiment, we show that such RS hybrids yield accurate electronic properties of both molecules and solids, including energy gaps, photoelectron spectra and absolute ionization potentials. This work was supported by NSF-CCI Grant Number NSF-CHE-0802907 and DOE-BES.

  12. Calculated electronic and magnetic structure of screw dislocations in alpha iron

    Energy Technology Data Exchange (ETDEWEB)

    Odbadrakh, K.; Rusanu, A.; Stocks, G. Malcolm; Samolyuk, G. D.; Eisenbach, M.; Wang, Yang; Nicholson, D. M.

    2011-01-01

    Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated local moments using the locally self-consistent multiple scattering (LSMS) method for a supercell containing a screw-dislocation quadrupole. Finite size effects are found to be significant indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations points to a need to study individual dislocations from first principles just as they appear amid surrounding atoms in large-scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in subvolumes of large atomic configurations generated in the course of classical molecular dynamics simulation of dislocationdynamics is discussed.

  13. Calculated electronic and magnetic structure of screw dislocations in alpha iron

    Energy Technology Data Exchange (ETDEWEB)

    Odbadrakh, Khorgolkhuu [ORNL; Rusanu, Aurelian [ORNL; Stocks, George Malcolm [ORNL; Samolyuk, German D [ORNL; Eisenbach, Markus [ORNL; Wang, Yang Nmn [ORNL; Nicholson, Don M [ORNL

    2011-01-01

    Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated local moments using the locally self-consistent multiple scattering (LSMS) method for a supercell containing a screw-dislocation quadrupole. Finite size effects are found to be significant indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations points to a need to study individual dislocations from first principles just as they appear amid surrounding atoms in large-scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in subvolumes of large atomic configurations generated in the course of classical molecular dynamics simulation of dislocation dynamics is discussed. VC2011 American Institute of Physics. [doi:10.1063/1.3562217

  14. CALCMIN - an EXCEL™ Visual Basic application for calculating mineral structural formulae from electron microprobe analyses

    Science.gov (United States)

    Brandelik, Andreas

    2009-07-01

    CALCMIN, an open source Visual Basic program, was implemented in EXCEL™. The program was primarily developed to support geoscientists in their routine task of calculating structural formulae of minerals on the basis of chemical analysis mainly obtained by electron microprobe (EMP) techniques. Calculation programs for various minerals are already included in the form of sub-routines. These routines are arranged in separate modules containing a minimum of code. The architecture of CALCMIN allows the user to easily develop new calculation routines or modify existing routines with little knowledge of programming techniques. By means of a simple mouse-click, the program automatically generates a rudimentary framework of code using the object model of the Visual Basic Editor (VBE). Within this framework simple commands and functions, which are provided by the program, can be used, for example, to perform various normalization procedures or to output the results of the computations. For the clarity of the code, element symbols are used as variables initialized by the program automatically. CALCMIN does not set any boundaries in complexity of the code used, resulting in a wide range of possible applications. Thus, matrix and optimization methods can be included, for instance, to determine end member contents for subsequent thermodynamic calculations. Diverse input procedures are provided, such as the automated read-in of output files created by the EMP. Furthermore, a subsequent filter routine enables the user to extract specific analyses in order to use them for a corresponding calculation routine. An event-driven, interactive operating mode was selected for easy application of the program. CALCMIN leads the user from the beginning to the end of the calculation process.

  15. Calculating particle spectra from the solar electron and proton telescope onboard STEREO

    Energy Technology Data Exchange (ETDEWEB)

    Gieseler, Jan; Boettcher, Stephan; Heber, Bernd; Koehler, Jan [IEAP, CAU Kiel, Kiel (Germany)

    2013-07-01

    STEREO (Solar TErrestrial RElations Observatory) was launched on October 26, 2006. It consists of two spacecraft on heliocentric orbits, one preceding the Earth, the other following it. The Solar Electron and Proton Telescope (SEPT) onboard each of the two spacecraft is made up of two dual double-ended magnetic/foil particle telescopes which separate and measure electrons (from 30 to 400 keV) and ions, mainly protons and α-particles (from 70 keV to 2.2 MeV). Low energy ions are stopped by the thin foil which electrons can pass with an essentially unaltered spectrum. The magnet on the other side deflects electrons while ions still reach the detector. Up to now, SEPT energy spectra were obtained using defined energy channels from accelerator calibration measurements and geometric factors derived from Monte Carlo simulations. We try a different approach, applying inversion methods to calculate the energy spectra from the measurements, expecting higher accuracy and better separation of the different particle populations.

  16. Electronic structures of N- and C-doped NiO from first-principles calculations

    OpenAIRE

    2010-01-01

    The large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this study, we have performed first-principles calculations on the electronic properties of N- and C-doped NiO to ascertain if its band gap may be narrowed theoretically. It was found that impurity bands driven by N 2p or C 2p states appear in the band gap of NiO and that some of these locate at the conduction band minimum, which leads to a significant band gap narrowing. Ou...

  17. Space charge calculations of elliptical cross-section electron pulses in PARMELA

    CERN Document Server

    Koltenbah, B E C

    1999-01-01

    The Boeing version of the PARMELA code has been modified to compute the space charge effects for electron pulses with highly elliptical transverse cross-sections. A dynamic gridding routine has been added to allow good resolution for pulses as they evolve in time. The results from calculations for the chicane buncher in the 1 kW visible FEL beam line at Boeing indicate that the old circular algorithm of the SCHEFF subroutine overestimates the emittance growth in the bend plane by 30-40%.

  18. Further improvements in program to calculate electronic properties of narrow band gap materials

    Science.gov (United States)

    Patterson, James D.

    1992-01-01

    The tasks that we have accomplished are discussed. An extra task was a calculation comparing electron mobilities in Mercury Manganese Telluride with Mercury Cadmium Telluride given in 1H. We then list the reports and papers produced and follow that with either abstracts or the papers themselves. In one key paper we obtain good results between experiment and theory in Mercury Zinc Telluride and also find it typically has mobilities competitive with Mercury Cadmium Telluride. In the Appendix we have a relatively complete set of references.

  19. Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids

    CERN Document Server

    Holzmann, Markus; Morales, Miguel A; Tubmann, Norm M; Ceperley, David M; Pierleoni, Carlo

    2016-01-01

    Concentrating on zero temperature Quantum Monte Carlo calculations of electronic systems, we give a general description of the theory of finite size extrapolations of energies to the thermodynamic limit based on one and two-body correlation functions. We introduce new effective procedures, such as using the potential and wavefunction split-up into long and short range functions to simplify the method and we discuss how to treat backflow wavefunctions. Then we explicitly test the accuracy of our method to correct finite size errors on example hydrogen and helium many-body systems and show that the finite size bias can be drastically reduced for even small systems.

  20. A Linear Scaling Three Dimensional Fragment Method for Large ScaleElectronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan

    2007-07-26

    We present a novel linear scaling ab initio total energyelectronic structure calculation method, which is simple to implement,easily to parallelize, and produces essentially thesame results as thedirect ab initio method, while it could be thousands of times faster.Using this method, we have studied the dipole moments of CdSe quantumdots, and found both significant bulk and surface contributions. The bulkdipole contribution cannot simply be estimated from the bulk spontaneouspolarization value by a proportional volume factor. Instead it has ageometry dependent screening effect. The dipole moment also produces astrong internal electric field which induces a strong electron holeseparation.

  1. Electronic structure calculations of rare-earth intermetallic compound YAg using ab initio methods

    Institute of Scientific and Technical Information of China (English)

    (S).U(g)ur; G.U(g)ur; F.Soyalp; R.Ellialtio(g)lu

    2009-01-01

    The structural,elastic and electronic properties of YAg-B2(CsC1) were investigated using the first-principles calculations.The energy band structure and the density of states were studied in detail,including partial density of states (PDOS),in order to identify the character of each band.The structural parameters (lattice constant,bulk modulus,pressure derivative of bulk modulus) and elastic constants were also obtained.The results were consistent with the experimental data available in the literature,as well as other theoretical results.

  2. LDA +U calculation of electronic and thermoelectric properties of doped CuCoO 2

    Science.gov (United States)

    Knížek, K.

    2015-02-01

    Doped CuCoO2 is a candidate oxide material for thermoelectric power generation. The evolution of the band structure and thermoelectric properties of CuCoO2 upon hole and electron doping in the CoO2 layer and hole doping at the Cu site were calculated by the local-density approximation (LDA) and LDA +U methods and using standard Boltzmann theory. The doping was simulated by the virtual atom approximation and the supercell approach and the results were compared with previous calculations using the rigid band approximation. The calculated thermopowers are comparable for the virtual atom and rigid band approximations, but the thermopower obtained from the supercell calculation is significantly lower. The reason is the similar energy of Co and Cu d orbitals and the hybridization of symmetrically related Co a1 g and Cu dz2 orbitals. As a consequence, both cations contribute to the bands around the Fermi level and hence a substitution at any of the cation sites alters the band structure at EF and affects the thermoelectric properties. Our results show that in the case of hole doping, higher thermopower is obtained for substitution at the Cu site than in the CoO2 layer.

  3. Analysis of the valence electronic structures and calculation of the physical properties of Fe,Co,and Ni

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

  4. Analysis of the valence electronic structures and calculation of the physical properties of Fe, Co, and Ni

    Institute of Scientific and Technical Information of China (English)

    WU WenXia; XUE ZhiYong; HONG Xing; LI XiuMei; GUO YongQuan

    2009-01-01

    The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

  5. Subtractive procedure for calculating the anomalous electron magnetic moment in QED and its application for numerical calculation at the three-loop level

    Science.gov (United States)

    Volkov, S. A.

    2016-06-01

    A new subtractive procedure for canceling ultraviolet and infrared divergences in the Feynman integrals described here is developed for calculating QED corrections to the electron anomalous magnetic moment. The procedure formulated in the form of a forest expression with linear operators applied to Feynman amplitudes of UV-diverging subgraphs makes it possible to represent the contribution of each Feynman graph containing only electron and photon propagators in the form of a converging integral with respect to Feynman parameters. The application of the developed method for numerical calculation of two- and threeloop contributions is described.

  6. Calculating the Linear Response Functions of Noninteracting Electrons with a Time-dependent Schroedinger Equation

    Science.gov (United States)

    Iitaka, T.; Nomura, S.; Hirayama, H.; Zhao, X. W.; Aoyagi, Y.; Sugano, T.

    1997-08-01

    We introduce a new linear scaling( ( O(N) ) ) algorithm [1] for calculating linear response functions of non-interacting electrons. It requires only ( O(N) ) computational efforts where ( N ) is the dimension of the statevector, because it avoids ( O(N^3) ) computational effort for calculating large number of eigenstates, i.e., the occupied one-electron states up to the Fermi energy and the unoccupied states with higher energy. The advantage of this method compared to the Chebyshev polynomial method recently developed by Wang [2] is that it does not need any storage of huge statevectors on hard disks. The application of this method to photonic band structures [3], and silicon nanocrystalites [3,4] will be also presented. [ 1 ] T. Iitaka, S. Nomura, H. Hirayama, X.W. Zhao, Y. Aoyagi, T. Sugano, to appear in Phys. Rev. E, preprint is available at xxx.lanl.gov/abs/cond-mat/9703224>cond- mat/9703224. See also http://espero.riken.go.jp/. [ 2 ] L.W. Wang, Phys. Rev. B 49, 10154 (1994); L.W. Wang, Phys. Rev. Lett. 73, 1039 (1994) . [ 3 ] H. Hirayama et al., S. Nomura et al., and T. Iitaka et al., in LDSD97, Lisbon, Portugal 19-20 May 1997. The proceedings will appear in Materials Science & Engineering B. [ 4 ] S. Nomura et al., (submitted to Phys. Rev. B).

  7. Molecular potentials and wave function mapping by high-resolution electron spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kimberg, Victor, E-mail: victor.kimberg@pks.mpi.de [Max Planck Institute for the Physics of Complex Systems, Nöthnitzer Straße 38, 01187 Dresden (Germany); Miron, Catalin, E-mail: miron@synchrotron-soleil.fr [Synchrotron SOLEIL, l’Orme des Merisiers, Saint-Aubin, BP 48, FR-91192 Gif-sur-Yvette Cedex (France)

    2014-08-15

    Highlights: • Some studies related to the vibrational wave functions mapping phenomenon are reviewed. • The core-excited vibrational wave functions were mapped using dissociative and bound final states. • High-resolution experimental data is accompanied by ab initio calculations. • The mapping phenomenon allows one to extract constants of the molecular potentials. • The mapping techniques are general and can be applied for the study of many systems. - Abstract: The recent development of high brightness 3{sup rd} generation soft X-ray sources and high energy resolution electron spectrometers made it possible to accurately trace quantum phenomena associated to the vibrational dynamics in core-excited molecules. The present paper reviews the recent results on mapping of vibrational wave functions and molecular potentials based on electron spectroscopy. We discuss and compare the mapping phenomena in various systems, stressing the advantages of the resonant X-ray scattering for studying of the nuclear dynamics and spectroscopic constants of small molecules. The experimental results discussed in the paper are most often accompanied by state-of-the-art ab initio calculations allowing for a deeper understanding of the quantum effects. Besides its fundamental interest, the vibrational wave function mapping is shown to be useful for the analysis of core- and valence-excited molecular states based on the reflection principle.

  8. Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells

    Science.gov (United States)

    Lloyd-Williams, Jonathan; Monserrat, Bartomeu

    Quantities derived from electron-phonon coupling matrix elements require a fine sampling of the vibrational Brillouin zone. Converged results are typically not obtainable using the direct method, in which a perturbation is frozen into the system and the total energy derivatives are calculated using a finite difference approach, because the size of simulation cell needed is prohibitively large. We show that it is possible to determine the response of a periodic system to a perturbation characterized by a wave vector with reduced fractional coordinates (m1 /n1 ,m2 /n2 ,m3 /n3) using a supercell containing a number of primitive cells equal to the least common multiple of n1, n2, and n3. This is accomplished by utilizing supercell matrices containing nonzero off-diagonal elements. We present the results of electron-phonon coupling calculations using the direct method to sample the vibrational Brillouin zone with grids of unprecedented size for a range of systems, including the canonical example of diamond. We also demonstrate that the use of nondiagonal supercells reduces by over an order of magnitude the computational cost of obtaining converged vibrational densities of states and phonon dispersion curves. J.L.-W. is supported by the Engineering and Physical Sciences Research Council (EPSRC). B.M. is supported by Robinson College, Cambridge, and the Cambridge Philosophical Society. This work was supported by EPSRC Grants EP/J017639/1 and EP/K013564/1.

  9. One-hundred-nm-scale electronic structure and transport calculations of organic polymers on the K computer

    Science.gov (United States)

    Imachi, Hiroto; Yokoyama, Seiya; Kaji, Takami; Abe, Yukiya; Tada, Tomofumi; Hoshi, Takeo

    2016-12-01

    One-hundred-nm-scale electronic structure calculations were carried out on the K supercomputer by our original simulation code ELSES (http://www.elses.jp/) The present paper reports preliminary results of transport calculations for condensed organic polymers. Large-scale calculations are realized by novel massively parallel order-N algorithms. The transport calculations were carried out as a theoretical extension for the quantum wavepacket dynamics simulation. The method was applied to a single polymer chain and condensed polymers.

  10. Assignment of the electronic states of pyrazole by ab initio multi-reference configuration interaction calculations

    Energy Technology Data Exchange (ETDEWEB)

    Palmer, Michael H.; Guest, Martyn F

    2003-07-01

    The gas-phase VUV absorption spectrum of pyrazole, which we reported recently, has been further assigned in the light of multi-reference multi-root CI calculations, using basis sets of varying size up to quadruple zeta quality, and containing both valence and Rydberg type functions. A very intense VUV band centred near 7.8 eV appears to arise from the summation of three calculated bands of {pi}{pi}* character, of which the first and third are the most intense. The window resonance near the band maximum is ascribed to mutual annihilation of a Rydberg state and valence state, and a probable assignment is discussed. The electron energy loss (EEL) spectrum also obtained previously, showed low-lying triplet states at about 3.9 and 5.1 eV, respectively; the present computations suggest that two triplet ({sup 3}{pi}{pi}*) states lie within the 3.9 eV band, and identifies the species involved. The assignment of the UV-photoelectron spectrum has been reconsidered, but the identity of the first three IPs as {pi}{sub 3}<{pi}{sub 2}electrons were obtained from the CI study, which give predictive values for the onset of such excitations. The highest pair of occupied orbitals ({pi}{sub 3} and {pi}{sub 2}) both interact strongly with the lowest pair of valence VMOs ({pi}{sub 4}* and {pi}{sub 5}*) leading to a wide variety of valence states, and as such the molecule behaves much more like a system with degenerate pairs of {pi}-MOs. Evidence is presented that (short lived) anions formed by electron impact are in fact {sup 2}{sigma} ({sup 2}A{sup '}) rather than {sup 2}{pi}({sup 2}A''), and that this is likely to be true for the related anions of pyrrole, furan

  11. Time domain numerical calculations of the short electron bunch wakefields in resistive structures

    Energy Technology Data Exchange (ETDEWEB)

    Tsakanian, Andranik

    2010-10-15

    The acceleration of electron bunches with very small longitudinal and transverse phase space volume is one of the most actual challenges for the future International Linear Collider and high brightness X-Ray Free Electron Lasers. The exact knowledge on the wake fields generated by the ultra-short electron bunches during its interaction with surrounding structures is a very important issue to prevent the beam quality degradation and to optimize the facility performance. The high accuracy time domain numerical calculations play the decisive role in correct evaluation of the wake fields in advanced accelerators. The thesis is devoted to the development of a new longitudinally dispersion-free 3D hybrid numerical scheme in time domain for wake field calculation of ultra short bunches in structures with walls of finite conductivity. The basic approaches used in the thesis to solve the problem are the following. For materials with high but finite conductivity the model of the plane wave reflection from a conducting half-space is used. It is shown that in the conductive half-space the field components perpendicular to the interface can be neglected. The electric tangential component on the surface contributes to the tangential magnetic field in the lossless area just before the boundary layer. For high conducting media, the task is reduced to 1D electromagnetic problem in metal and the so-called 1D conducting line model can be applied instead of a full 3D space description. Further, a TE/TM (''transverse electric - transverse magnetic'') splitting implicit numerical scheme along with 1D conducting line model is applied to develop a new longitudinally dispersion-free hybrid numerical scheme in the time domain. The stability of the new hybrid numerical scheme in vacuum, conductor and bound cell is studied. The convergence of the new scheme is analyzed by comparison with the well-known analytical solutions. The wakefield calculations for a number of

  12. Algorithms for calculating mass-velocity and Darwin relativistic corrections with n-electron explicitly correlated Gaussians with shifted centers

    Science.gov (United States)

    Stanke, Monika; Palikot, Ewa; Adamowicz, Ludwik

    2016-05-01

    Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons.

  13. Calculation of the end-rolling strength in Q235 strip steel by the alloying electron structure parameters

    Institute of Scientific and Technical Information of China (English)

    LIU Zhilin; LIN Cheng; LIU Yan; GUO Yanchang

    2005-01-01

    Combined with the phase transformations in rolling, the phase configuration, the tensile strength, and the yield strength with different terminal rolling grain sizes in Q235 strip steel have been theoretically calculated using the covalent electron number (nA) of the strongest bond in phase cells and the interface electron density difference (Ap) in alloys. The calculated results agree well with the results of real production. Therefore, the calculation method of terminal rolling tensile and yield strength in the non-quenched-tempered steel containing pearlite is given by the alloying electron structure parameters.

  14. Structural and electronic phase transitions of ThS2 from first-principles calculations

    Science.gov (United States)

    Guo, Yongliang; Wang, Changying; Qiu, Wujie; Ke, Xuezhi; Huai, Ping; Cheng, Cheng; Zhu, Zhiyuan; Chen, Changfeng

    2016-10-01

    Thorium and its compounds have received considerable attention in recent years due to the renewed interest in developing the thorium fuel cycle as an alternative nuclear energy technology. There is pressing current need to explore the physical properties essential to the fundamental understanding and practical application of these materials. Here we report on a computational study of thorium disulfide (ThS2), which plays an important role in the thorium fuel reprocessing cycle. We have employed the density functional theory and evolutionary structure search methods to determine the crystal structures, electronic band structures, phonon dispersions and density of states, and thermodynamic properties of ThS2 under various pressure and temperature conditions. Our calculations identify several crystalline phases of ThS2 and a series of structural phase transitions induced by pressure and temperature. The calculated results also reveal electronic phase transitions from the semiconducting state in the low-pressure phases of ThS2 in the P n m a and F m 3 ¯m symmetry to the metallic state in the high-pressure phases of ThS2 in the P n m a and I 4 /m m m symmetry. These results explain the experimental observation of the thermodynamic stability of the P n m a phase of ThS2 at the ambient conditions and a pressure-induced structural phase transition in ThS2 around 40 GPa. Moreover, the present study reveals considerable additional information on the structural and electronic properties of ThS2 in a wide range of pressure and temperature. Such information provides key insights into the fundamental material behavior and the underlying mechanisms that lay the foundation for further exploration and application of ThS2.

  15. First-principles Electronic Structure Calculations for Scintillation Phosphor Nuclear Detector Materials

    Science.gov (United States)

    Canning, Andrew

    2013-03-01

    Inorganic scintillation phosphors (scintillators) are extensively employed as radiation detector materials in many fields of applied and fundamental research such as medical imaging, high energy physics, astrophysics, oil exploration and nuclear materials detection for homeland security and other applications. The ideal scintillator for gamma ray detection must have exceptional performance in terms of stopping power, luminosity, proportionality, speed, and cost. Recently, trivalent lanthanide dopants such as Ce and Eu have received greater attention for fast and bright scintillators as the optical 5d to 4f transition is relatively fast. However, crystal growth and production costs remain challenging for these new materials so there is still a need for new higher performing scintillators that meet the needs of the different application areas. First principles calculations can provide a useful insight into the chemical and electronic properties of such materials and hence can aid in the search for better new scintillators. In the past there has been little first-principles work done on scintillator materials in part because it means modeling f electrons in lanthanides as well as complex excited state and scattering processes. In this talk I will give an overview of the scintillation process and show how first-principles calculations can be applied to such systems to gain a better understanding of the physics involved. I will also present work on a high-throughput first principles approach to select new scintillator materials for fabrication as well as present more detailed calculations to study trapping process etc. that can limit their brightness. This work in collaboration with experimental groups has lead to the discovery of some new bright scintillators. Work supported by the U.S. Department of Homeland Security and carried out under U.S. Department of Energy Contract no. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory.

  16. Dark matter scattering on electrons: Accurate calculations of atomic excitations and implications for the DAMA signal

    CERN Document Server

    Roberts, B M; Flambaum, V V; Pospelov, M; Stadnik, Y V

    2016-01-01

    We revisit the WIMP-type dark matter scattering on electrons that results in atomic ionization, and can manifest itself in a variety of existing direct-detection experiments. Unlike the WIMP-nucleon scattering, where current experiments probe typical interaction strengths much smaller than the Fermi constant, the scattering on electrons requires a much stronger interaction to be detectable, which in turn requires new light force carriers. We account for such new forces explicitly, by introducing a mediator particle with scalar or vector couplings to dark matter and to electrons. We then perform state of the art numerical calculations of atomic ionization relevant to the existing experiments. Our goals are to consistently take into account the atomic physics aspect of the problem (e.g., the relativistic effects, which can be quite significant), and to scan the parameter space: the dark matter mass, the mediator mass, and the effective coupling strength, to see if there is any part of the parameter space that c...

  17. Electronic states of neutral and ionized tetrahydrofuran studied by VUV spectroscopy and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Giuliani, A. [Synchrotron Soleil, DISCO beamline, L' Orme des Merisiers, 91 - Gif-sur-Yvette (France); Giuliani, A. [Cepia, Institut National de la Recherche Agronomique (INRA), 44 - Nantes (France); Limiao-Vieira, P. [Lisboa Univ. Nova, Lab. de Colisoes Atomicas e Moleculares, CEFITEC, Dept. de Fysica, Caparica (Portugal); Limao-Vieira, P.; Mason, N. [Open Univ., Centre of Molecular and Optical Sciences, Dept. of Physics and Astronomy, Milton Keynes, MK (United Kingdom); Duflot, D. [Lille Univ. des Sciences et Technologies, Lab. de Physique des Lasers, Atomes et Molecules (PhLAM), UMR CNRS 8523, Centre d' Etudes et de Recherches Lasers et Applications, CERLA, FR CNRS 2416, 59 - Villeneuve d' Ascq (France); Milosavljevic, A.R.; Marinkovic, B.P. [Laboratory for atomic collision processes, Institute of Physics, Belgrade, Serbia (Yugoslavia); Hoffmann, S.V. [Aarhus Univ., Institute for Storage Ring Facilities (Denmark); Delwiche, J.; Hubin-Franskin, M.J. [Liege Univ., Laboratoire de Spectroscopie d' Electrons Diffuses, Institut de Chimie (Belgium)

    2009-01-15

    The electronic spectroscopy of isolated tetrahydrofuran (THF) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.8 - 10.6 eV with absolute cross-section measurements derived. In addition, an electron energy loss spectrum was recorded at 100 eV and 10 degrees over the 5 - 11.4 eV range. The He(I) photoelectron spectrum was also collected to quantify ionisation energies in the 9 - 16.1 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground state of the positive ion. The excellent agreement between the theoretical results and the measurements allows us to solve several discrepancies concerning the electronic state spectroscopy of THF. The present work reconsiders the question of the lowest energy conformers of the molecule and its population distribution at room temperature. (authors)

  18. Improved GWγ scheme for the first-principles calculation of the electron self-energy

    Science.gov (United States)

    Takada, Yasutami

    2010-03-01

    Improvements are made on the self-consistent calculation scheme for the electron self-energy with the vertex function γ satisfying the Ward identity, originally proposed in 2001 [1]. Although it is basically equivalent to the original one, this improved scheme not only shortens the computational time by about one hundredth but also opens new horizons in its applications: (i) If it is applied to semiconductors and insulators, the obtained quasiparticle dispersion is virtually the same as that in the one-shot GW approximation (or G0W0A), indicating that the G0W0A actually takes proper account of both vertex and high-order self-energy corrections in a mutually cancelling manner [2]. (ii) If it is applied to the Tomonaga-Luttinger model, it is reduced to the Dzyaloshinskii-Larkin theory, implying that it is a unified theory to treat both Fermi- and Luttinger-liquids on the same footing. (iii) In contrast with the original one, it can provide the convergent self-consistent solution for the low-density electron liquid where an intrinsic difficulty arises due the dielectric catastrophe associated with the negative electronic compressibility. [1]YT, PRL87, 226402 (2001). [2] S. Ishii, H. Maebashi, and YT, unpublished.

  19. Theoretical calculations on structural and electronic properties of BGaAsBi alloys

    Science.gov (United States)

    Aslan, Metin; Yalcin, Battal G.; Ustundag, Mehmet; Bagci, Sadik

    2015-11-01

    The structural and electronic properties of cubic B x Ga1- x As1- y Bi y alloys with bismuth (Bi) concentration of 0.0625, 0.125, 0.1875 and 0.25 are studied with various boron (B) compositions by means of density functional theory (DFT) within the Wu-Cohen (WC) exchange correlation potential based on generalized gradient approximation (GGA). For all studied alloy structures, we have implemented geometric optimization before the volume optimization calculations. The obtained equilibrium lattice constants and band gap of studied quaternary alloys are investigated for the first time in literature. While the lattice constant behavior changes linearly with boron concentration, increasing small amount of bismuth concentration alter the lattice constant nonlinearly. The present calculation shows that the band gap decreases with increasing bismuth concentration and direct band gap semiconductor alloy became an indirect band gap with increasing boron concentration. From the band offset calculation we have shown that increasing B and Bi concentration in host GaAs reduced the valance band offset in a heterostructure formed by GaAs and studied alloys.

  20. Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion plus Selected Inversion

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Chen, Mohan; Yang, Chao; He, Lixin

    2012-02-10

    We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham eigenvalues. The advantage of using PEpSI is that it has a much lower computational complexity than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEpSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEpSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEpSI is modest. This makes it even possible to perform Kohn-Sham DFT calculations for 10,000-atom nanotubes on a single processor. We also show that the use of PEpSI does not lead to loss of accuracy required in a practical DFT calculation.

  1. Efficient method for calculating electronic bound states in arbitrary one-dimensional quantum wells

    Science.gov (United States)

    de Aquino, V. M.; Iwamoto, H.; Dias, I. F. L.; Laureto, E.; da Silva, M. A. T.; da Silva, E. C. F.; Quivy, A. A.

    2017-01-01

    In the present paper it is demonstrated that the bound electronic states of multiple quantum wells structures may be calculated very efficiently by expanding their eigenstates in terms of the eigenfunctions of a particle in a box. The bound states of single and multiple symmetric or nonsymmetric wells are calculated within the single-band effective mass approximation. A comparison is then made between the results obtained for simple cases with exact calculations. We also apply our approach to a GaAs/AlGaAs multiple quantum well structure composed of forty periods each one with seven quantum wells. The method may be very useful to design narrow band quantum cascade photodetectors to work without applied bias in a photovoltaic mode. With the presented method the effects of a electric field may also be easily included which is very important if one desires study quantum well structures for application to the development of quantum cascade lasers. The advantages of the method are also presented.

  2. A functional renormalization group approach to electronic structure calculations for systems without translational symmetry

    CERN Document Server

    Seiler, Christian

    2016-01-01

    A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG-flow is organized in the energy-domain rather than in k-space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band-structure, such as disordered metals or molecules. The energy-domain FRG ({\\epsilon}FRG) presented here accounts for Fermi-liquid corrections to quasi-particle energies and particle-hole excitations. It goes beyond the state of the art GW-BSE, because in {\\epsilon}FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on...

  3. Electronic structure of heterocyclic ring chain polymers

    NARCIS (Netherlands)

    Brocks, Geert; Tol, Arie

    1999-01-01

    The band gaps, ionization potentials and electron affinities of conjugated chain polymers comprising heterocyclic aromatic rings are studied systematically as a function of atomic substitutions with N, O and S using first principles density functional calculations.

  4. A computer code to calculate the fast induced signals by electron swarms in gases

    Energy Technology Data Exchange (ETDEWEB)

    Tobias, Carmen C.B. [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil); Mangiarotti, Alessio [Universidade de Coimbra (Portugal). Dept. de Fisica. Lab. de Instrumentacao e Fisica Experimental de Particulas

    2010-07-01

    Full text: The study of electron transport parameters (i.e. drift velocity, diffusion coefficients and first Townsend coefficient) in gases is very important in several areas of applied nuclear science. For example, they are a relevant input to the design of particle detector employing micro-structures (MSGC's, micromegas, GEM's) and RPC's (resistive plate chambers). Moreover, if the data are accurate and complete enough, they can be used to derive a set of electron impact cross-sections with their energy dependence, that are a key ingredient in micro-dosimetry calculations. Despite the fundamental need of such data and the long age of the field, the gases of possible interest are so many and the effort of obtaining good quality data so time demanding, that an important contribution can still be made. As an example, electrons drift velocity at moderate field strengths (up to 50 Td) in pure Isobutane (a tissue equivalent gas) has been measured only recently by the IPEN-LIP collaboration using a dedicated setup. The transport parameters are derived from the recorded electric pulse induced by a swarm started with a pulsed laser shining on the cathode. To aid the data analysis, a special code has been developed to calculate the induced pulse by solving the electrons continuity equation including growth, drift and diffusion. A realistic profile of the initial laser beam is taken into account as well as the boundary conditions at the cathode and anode. The approach is either semi-analytic, based on the expression derived by P. H. Purdie and J. Fletcher, or fully numerical, using a finite difference scheme improved over the one introduced by J. de Urquijo et al. The agreement between the two will be demonstrated under typical conditions for the mentioned experimental setup. A brief discussion on the stability of the finite difference scheme will be given. The new finite difference scheme allows a detailed investigation of the importance of back diffusion to

  5. Electronic structure of the polar molecules XF (X: Be, Mg, Ca) with rovibrational and dipole moment calculations

    Science.gov (United States)

    El-Kork, Nayla; Abu el kher, Nariman; Korjieh, Farah; Chtay, John Anwar; Korek, Mahmoud

    2017-04-01

    A theoretical investigation for the feasibility of laser-cooling is performed through the calculation of accurate potential energy curves, static dipole moments, spectroscopic constants and rovibrational calculations for 24, 26 and 27 highly excited electronic states for BeF, CaF and MgF molecules respectively. In order to understand the electronic structure of their lowest lying electronic states and to learn the characteristic behavior of their chemical bonding, a high level of calculation is realized by using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction MRCI method including single and double excitations with Davidson correction (+ Q) for the three considered molecules. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. Fifty new excited electronic states have been investigated, in the present work, for the first time for the three studied molecules.

  6. Electronic structure of the polar molecules XF (X: Be, Mg, Ca) with rovibrational and dipole moment calculations.

    Science.gov (United States)

    El-Kork, Nayla; Abu El Kher, Nariman; Korjieh, Farah; Chtay, John Anwar; Korek, Mahmoud

    2017-04-15

    A theoretical investigation for the feasibility of laser-cooling is performed through the calculation of accurate potential energy curves, static dipole moments, spectroscopic constants and rovibrational calculations for 24, 26 and 27 highly excited electronic states for BeF, CaF and MgF molecules respectively. In order to understand the electronic structure of their lowest lying electronic states and to learn the characteristic behavior of their chemical bonding, a high level of calculation is realized by using the complete active space self-consistent field (CASSCF) with multi-reference configuration interaction MRCI method including single and double excitations with Davidson correction (+Q) for the three considered molecules. The comparison between the values of the present work and those available in the literature for several electronic states shows a good agreement. Fifty new excited electronic states have been investigated, in the present work, for the first time for the three studied molecules.

  7. Strained and rolled up silicon: Electronic structure calculations of a promising thermoelectric material

    Energy Technology Data Exchange (ETDEWEB)

    Hinsche, Nicki; Yavorski, Bogdan; Zahn, Peter; Mertig, Ingrid [Martin-Luther-Universitaet, Institut fuer Physik, Halle/S. (Germany)

    2010-07-01

    Starting from bulk silicon, we studied the valley splitting due to symmetry breaking that occurs in rolled-up Si. Valley splitting in Si was studied recently because of tetragonal distortion and quantum well effects in heterostructures. The new aspect in nowadays experimentally accessible rolled-up Si tubes is that symmetry breaking occurs in all spatial directions. As a result, splitting of the six-fold degenerate conduction-band minimum is expected to be lifted. This has a strong influence on the transport properties as well. In detail, the anisotropy of the effective masses of charge carriers contributing to the conductivity in different directions are studied in dependence on the applied strain. The electronic structure is calculated self consistently within the framework of density functional theory. The transport properties of the promising thermoelectric material are studied in the diffusive limit of transport applying the Boltzmann theory in relaxation time approximation.

  8. Electronic Structure of ABC-stacked Multilayer Graphene and Trigonal Warping:A First Principles Calculation

    Science.gov (United States)

    Yelgel, Celal

    2016-04-01

    We present an extensive density functional theory (DFT) based investigation of the electronic structures of ABC-stacked N-layer graphene. It is found that for such systems the dispersion relations of the highest valence and the lowest conduction bands near the K point in the Brillouin zone are characterised by a mixture of cubic, parabolic, and linear behaviours. When the number of graphene layers is increased to more than three, the separation between the valence and conduction bands decreases up until they touch each other. For five and six layer samples these bands show flat behaviour close to the K point. We note that all states in the vicinity of the Fermi energy are surface states originated from the top and/or bottom surface of all the systems considered. For the trilayer system, N = 3, pronounced trigonal warping of the bands slightly above the Fermi level is directly obtained from DFT calculations.

  9. Electronic Structure Calculations and Adaptation Scheme in Multi-core Computing Environments

    Energy Technology Data Exchange (ETDEWEB)

    Seshagiri, Lakshminarasimhan; Sosonkina, Masha; Zhang, Zhao

    2009-05-20

    Multi-core processing environments have become the norm in the generic computing environment and are being considered for adding an extra dimension to the execution of any application. The T2 Niagara processor is a very unique environment where it consists of eight cores having a capability of running eight threads simultaneously in each of the cores. Applications like General Atomic and Molecular Electronic Structure (GAMESS), used for ab-initio molecular quantum chemistry calculations, can be good indicators of the performance of such machines and would be a guideline for both hardware designers and application programmers. In this paper we try to benchmark the GAMESS performance on a T2 Niagara processor for a couple of molecules. We also show the suitability of using a middleware based adaptation algorithm on GAMESS on such a multi-core environment.

  10. Large-scale all-electron density functional theory calculations using an enriched finite element basis

    CERN Document Server

    Kanungo, Bikash

    2016-01-01

    We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that are constructed from the solution of the Kohn-Sham (KS) problem for single atoms. We term these numerical basis functions as enrichment functions, and the resultant basis as the enriched finite element basis. The enrichment functions are compactly supported through the use of smooth cutoff functions, which enhances the conditioning and maintains the locality of the basis. The integrals involved in the evaluation of the discrete KS Hamiltonian and overlap matrix in the enriched finite element basis are computed using an adaptive quadrature grid based on the characteristics of enrichment functions. Further, we propose an efficient scheme to invert the overlap matrix by using a block-wise matrix inversion in conjunction with special reduced-order quadrature rules to transform...

  11. Electronic stopping power calculation for water under the Lindhard formalism for application in proton computed tomography

    Science.gov (United States)

    Guerrero, A. F.; Mesa, J.

    2016-07-01

    Because of the behavior that charged particles have when they interact with biological material, proton therapy is shaping the future of radiation therapy in cancer treatment. The planning of radiation therapy is made up of several stages. The first one is the diagnostic image, in which you have an idea of the density, size and type of tumor being treated; to understand this it is important to know how the particles beam interacts with the tissue. In this work, by using de Lindhard formalism and the Y.R. Waghmare model for the charge distribution of the proton, the electronic stopping power (SP) for a proton beam interacting with a liquid water target in the range of proton energies 101 eV - 1010 eV taking into account all the charge states is calculated.

  12. Density functional calculation of many-electron systems in cartesian coordinate grid

    CERN Document Server

    Roy, Amlan K

    2011-01-01

    A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by means of a Fourier convolution technique. All two-body potentials (including exchange-correlation (XC)) are constructed directly on real grid, while their corresponding matrix elements are computed from numerical integration. Detailed systematic investigation is made for a representative set of atoms/molecules through a number of properties like total energies, component energies, ionization energies, orbital energies, etc. Two nonlocal XC functionals (FT97 and PBE) are considered for pseudopotential calculation of 35 species while preliminary all-electron results are reported for 6 atoms using the LDA XC density functional. Comparison with literature results, wherever possible, exhibits near-complete agreement. This offers a simple efficient route towards accurate reliable...

  13. Large area stress distribution in crystalline materials calculated from lattice deformation identified by electron backscatter diffraction.

    Science.gov (United States)

    Shao, Yongliang; Zhang, Lei; Hao, Xiaopeng; Wu, Yongzhong; Dai, Yuanbin; Tian, Yuan; Huo, Qin

    2014-08-05

    We report a method to obtain the stress of crystalline materials directly from lattice deformation by Hooke's law. The lattice deformation was calculated using the crystallographic orientations obtained from electron backscatter diffraction (EBSD) technology. The stress distribution over a large area was obtained efficiently and accurately using this method. Wurtzite structure gallium nitride (GaN) crystal was used as the example of a hexagonal crystal system. With this method, the stress distribution of a GaN crystal was obtained. Raman spectroscopy was used to verify the stress distribution. The cause of the stress distribution found in the GaN crystal was discussed from theoretical analysis and EBSD data. Other properties related to lattice deformation, such as piezoelectricity, can also be analyzed by this novel approach based on EBSD data.

  14. An approach to first principles electronic structure calculation by symbolic-numeric computation

    Directory of Open Access Journals (Sweden)

    Akihito Kikuchi

    2013-04-01

    Full Text Available There is a wide variety of electronic structure calculation cooperating with symbolic computation. The main purpose of the latter is to play an auxiliary role (but not without importance to the former. In the field of quantum physics [1-9], researchers sometimes have to handle complicated mathematical expressions, whose derivation seems almost beyond human power. Thus one resorts to the intensive use of computers, namely, symbolic computation [10-16]. Examples of this can be seen in various topics: atomic energy levels, molecular dynamics, molecular energy and spectra, collision and scattering, lattice spin models and so on [16]. How to obtain molecular integrals analytically or how to manipulate complex formulas in many body interactions, is one such problem. In the former, when one uses special atomic basis for a specific purpose, to express the integrals by the combination of already known analytic functions, may sometimes be very difficult. In the latter, one must rearrange a number of creation and annihilation operators in a suitable order and calculate the analytical expectation value. It is usual that a quantitative and massive computation follows a symbolic one; for the convenience of the numerical computation, it is necessary to reduce a complicated analytic expression into a tractable and computable form. This is the main motive for the introduction of the symbolic computation as a forerunner of the numerical one and their collaboration has won considerable successes. The present work should be classified as one such trial. Meanwhile, the use of symbolic computation in the present work is not limited to indirect and auxiliary part to the numerical computation. The present work can be applicable to a direct and quantitative estimation of the electronic structure, skipping conventional computational methods.

  15. Wavelets as basis functions in electronic structure calculations; Les ondelettes comme fonction de base dans le calcul de structures electroniques

    Energy Technology Data Exchange (ETDEWEB)

    Chauvin, C

    2005-11-15

    This thesis is devoted to the definition and the implementation of a multi-resolution method to determine the fundamental state of a system composed of nuclei and electrons. In this work, we are interested in the Density Functional Theory (DFT), which allows to express the Hamiltonian operator with the electronic density only, by a Coulomb potential and a non-linear potential. This operator acts on orbitals, which are solutions of the so-called Kohn-Sham equations. Their resolution needs to express orbitals and density on a set of functions owing both physical and numerical properties, as explained in the second chapter. One can hardly satisfy these two properties simultaneously, that is why we are interested in orthogonal and bi-orthogonal wavelets basis, whose properties of interpolation are presented in the third chapter. We present in the fourth chapter three dimensional solvers for the Coulomb's potential, using not only the preconditioning property of wavelets, but also a multigrid algorithm. Determining this potential allows us to solve the self-consistent Kohn-Sham equations, by an algorithm presented in chapter five. The originality of our method consists in the construction of the stiffness matrix, combining a Galerkin formulation and a collocation scheme. We analyse the approximation properties of this method in case of linear Hamiltonian, such as harmonic oscillator and hydrogen, and present convergence results of the DFT for small electrons. Finally we show how orbital compression reduces considerably the number of coefficients to keep, while preserving a good accuracy of the fundamental energy. (author)

  16. Electronic structures and thermodynamic stabilities of aluminum-based deuterides from first principles calculations

    Institute of Scientific and Technical Information of China (English)

    Ye Xiao-Qiu; Luo De-Li; Sang Ge; Ao Bing-Yun

    2011-01-01

    The alanates (complex aluminohydrides) have relatively high gravimetric hydrogen densities and are among the most promising solid-state hydrogen-storage materials. In this work, the electronic structures and the formation enthalpies of seven typical aluminum-based deuterides have been calculated by the plane-wave pseudopotential method,these being AID3, LiAID4, Li3AID6, BaAID5, Ba2AID7, LiMg(AID4)3 and LiMgAID6. The results show that all these compounds are large band gap insulators at 0 K with estimated band gaps from 2.31 eV in AID3 to 4.96 eV in LiMg(AID4)3. The band gaps are reduced when the coordination of Al varies from 4 to 6. Two peaks present in the valence bands are the common characteristics of aluminum-based deuterides containing AID4 subunits while three peaks are the common characteristics of those containing AID6 subunits. The electronic structures of these compounds are determined mainly by aluminum deuteride complexes (AID4 or AID6) and their mutual interactions. The predicted formation enthalpies are presented for the studied aluminum-based deuterides.

  17. GPAW - massively parallel electronic structure calculations with Python-based software.

    Energy Technology Data Exchange (ETDEWEB)

    Enkovaara, J.; Romero, N.; Shende, S.; Mortensen, J. (LCF)

    2011-01-01

    Electronic structure calculations are a widely used tool in materials science and large consumer of supercomputing resources. Traditionally, the software packages for these kind of simulations have been implemented in compiled languages, where Fortran in its different versions has been the most popular choice. While dynamic, interpreted languages, such as Python, can increase the effciency of programmer, they cannot compete directly with the raw performance of compiled languages. However, by using an interpreted language together with a compiled language, it is possible to have most of the productivity enhancing features together with a good numerical performance. We have used this approach in implementing an electronic structure simulation software GPAW using the combination of Python and C programming languages. While the chosen approach works well in standard workstations and Unix environments, massively parallel supercomputing systems can present some challenges in porting, debugging and profiling the software. In this paper we describe some details of the implementation and discuss the advantages and challenges of the combined Python/C approach. We show that despite the challenges it is possible to obtain good numerical performance and good parallel scalability with Python based software.

  18. Atomic and electronic structure of both perfect and nanostructured Ni(111) surfaces: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Piskunov, Sergei, E-mail: piskunov@lu.l [Faculty of Computing, University of Latvia, 19 Raina blvd., Riga LV-1586 (Latvia); Faculty of Physics and Mathematics, University of Latvia, 8 Zellu Str., Riga LV-1002 (Latvia); Zvejnieks, Guntars; Zhukovskii, Yuri F. [Institute for Solid State Physics, University of Latvia, 8 Kengaraga Str., LV-1063, Riga (Latvia); Bellucci, Stefano [INFN-Laboratori Nazionali di Frascati, Via Enrico Fermi 40, I-00044, Frascati (Italy)

    2011-03-31

    In this study, we perform first principles simulations on both atomically smooth and nanostructured Ni(111) slabs. The latter contains periodically distributed nickel nanoclusters atop a thin metal film gradually growing from adatoms and serving as a promising catalyst. Applying the generalized gradient approximation within the formalism of the density functional theory we compare the atomic and electronic structures of Ni bulk, as well as both perfect and nanostructured (111) surfaces obtained using two different ab initio approaches: (i) the linear combination of atomic orbitals and (ii) the projector augmented plane waves. The most essential inter-atomic forces between the Ni adatoms upon the substrate have been found to be formed via: (i) attractive pair-wise interactions, (ii) repulsive triple-wise interactions within a triangle and (iii) attractive triple-wise interactions within a line between the nearest adatoms. The attractive interactions surmount the repulsive forces, hence resulting in the formation of stable clusters from Ni adatoms. The magnetic moment and the effective charge (within both Mulliken and Bader approaches) of the outer atoms in Ni nanoparticles increase as compared to those for the smooth Ni(111) surface. The calculated electronic charge redistribution in the Ni nanoclusters features them as possible adsorption centers with increasing catalytic activity, e.g., for further synthesis of carbon nanotubes.

  19. Dynamical mean-field theory and path integral renormalisation group calculations of strongly correlated electronic states

    Energy Technology Data Exchange (ETDEWEB)

    Heilmann, D.B.

    2007-02-15

    The two-plane HUBBARD model, which is a model for some electronic properties of undoped YBCO superconductors as well as displays a MOTT metal-to-insulator transition and a metal-to-band insulator transition, is studied within Dynamical Mean-Field Theory using HIRSCH-FYE Monte Carlo. In order to find the different transitions and distinguish the types of insulator, we calculate the single-particle spectral densities, the self-energies and the optical conductivities. We conclude that there is a continuous transition from MOTT to band insulator. In the second part, ground state properties of a diagonally disordered HUBBARD model is studied using a generalisation of Path Integral Renormalisation Group, a variational method which can also determine low-lying excitations. In particular, the distribution of antiferromagnetic properties is investigated. We conclude that antiferromagnetism breaks down in a percolation-type transition at a critical disorder, which is not changed appreciably by the inclusion of correlation effects, when compared to earlier studies. Electronic and excitation properties at the system sizes considered turn out to primarily depend on the geometry. (orig.)

  20. Magnetic and electronic properties of Cu1-xFexO from first principles calculations

    KAUST Repository

    Yang, Hua

    2013-01-01

    Magnetic and electronic properties of Cu1-xFexO systems with x = 6.25% and 12.5% have been investigated using first principles calculations. The ground state of CuO is an antiferromagnetic insulator. At x = 6.25%, Cu1-xFexO systems with Fe on 2 and 4 substitution positions are half-metallic due to the strong hybridization among Fe, the nearest O and Cu atoms, which may come from the double exchange coupling between Fe2+-O2--Cu2+. At x = 12.5%, Cu 1-xFexO system with Fe on 9-11 position has a strong spin polarization near the Fermi level and the system energy is lowest when the doped two Fe atoms form ferromagnetic configuration. This indicates the two doped Fe atoms prefer to form ferromagnetic configuration in Fe2+-O 2--Cu2+-O2--Fe2+ chains. While in the Fe on 7-11 position, the spin-down Fe-11 3d states have a large spin polarization near the Fermi level when the two doped Fe atoms form antiferromagnetic configuration. It is concluded that the transition metal doping can modify the magnetism and electronic structures of Cu 1-xFexO systems. This journal is © The Royal Society of Chemistry 2013.

  1. Electron-ion Recombination of Fe XII forming Fe XI: Laboratory Measurements and Theoretical Calculations

    CERN Document Server

    Novotný, O; Bernhardt, D; Grieser, M; Hahn, M; Krantz, C; Lestinsky, M; Müller, A; Repnow, R; Schippers, S; Wolf, A; Savin, D W

    2012-01-01

    We have measured electron-ion recombination for Fe XII forming Fe XI using a merged beams configuration at the heavy-ion storage ring TSR located at the Max Planck Institute for Nuclear Physics in Heidelberg, Germany. The measured merged beams recombination rate coefficient (MBRRC) for collision energies from 0 to 1500 eV is presented. This work uses a new method for determining the absolute MBRRC based on a comparison of the ion beam decay rate with and without the electron beam on. For energies below 75 eV, the spectrum is dominated by dielectronic recombination (DR) resonances associated with 3s-3p and 3p-3d core excitations. At higher energies we observe contributions from 3-N' and 2-N' core excitations DR. We compare our experimental results to state-of-the-art multi-configuration Breit-Pauli (MCBP) calculations and find significant differences, both in resonance energies and strengths. We have extracted the DR contributions from the measured MBRRC data and transformed them into a plasma recombination ra...

  2. Real Space Multigrid (RMG) Open Source Software Suite for Multi-Petaflops Electronic Structure Calculations

    Science.gov (United States)

    Briggs, Emil; Hodak, Miroslav; Lu, Wenchang; Bernholc, Jerry; Li, Yan

    RMG is a cross platform open source package for ab initio electronic structure calculations that uses real-space grids, multigrid pre-conditioning, and subspace diagonalization to solve the Kohn-Sham equations. The code has been successfully used for a wide range of problems ranging from complex bulk materials to multifunctional electronic devices and biological systems. RMG makes efficient use of GPU accelerators, if present, but does not require them. Recent work has extended GPU support to systems with multiple GPU's per computational node, as well as optimized both CPU and GPU memory usage to enable large problem sizes, which are no longer limited by the memory of the GPU board. Additional enhancements include increased portability, scalability and performance. New versions of the code are regularly released at sourceforge.net/projects/rmgdft/. The releases include binaries for Linux, Windows and MacIntosh systems, automated builds for clusters using cmake, as well as versions adapted to the major supercomputing installations and platforms.

  3. First-principles calculation method for electron transport based on the grid Lippmann-Schwinger equation.

    Science.gov (United States)

    Egami, Yoshiyuki; Iwase, Shigeru; Tsukamoto, Shigeru; Ono, Tomoya; Hirose, Kikuji

    2015-09-01

    We develop a first-principles electron-transport simulator based on the Lippmann-Schwinger (LS) equation within the framework of the real-space finite-difference scheme. In our fully real-space-based LS (grid LS) method, the ratio expression technique for the scattering wave functions and the Green's function elements of the reference system is employed to avoid numerical collapse. Furthermore, we present analytical expressions and/or prominent calculation procedures for the retarded Green's function, which are utilized in the grid LS approach. In order to demonstrate the performance of the grid LS method, we simulate the electron-transport properties of the semiconductor-oxide interfaces sandwiched between semi-infinite jellium electrodes. The results confirm that the leakage current through the (001)Si-SiO_{2} model becomes much larger when the dangling-bond state is induced by a defect in the oxygen layer, while that through the (001)Ge-GeO_{2} model is insensitive to the dangling bond state.

  4. Low-lying electronic states of CuN calculated by MRCI method

    Science.gov (United States)

    Zhang, Shu-Dong; Liu, Chao

    2016-10-01

    The high accuracy ab initio calculation method of multi-reference configuration interaction (MRCI) is used to compute the low-lying eight electronic states of CuN. The potential energy curves (PECs) of the X3Σ-, 13Π, 23Σ-, 13Δ, 11Δ, 11Σ-, 11Π, and 5Σ- in a range of R = 0.1 nm-0.5 nm are obtained and they are goodly asymptotes to the Cu(2Sg) + N(4Su) and Cu(2Sg) + N(2Du) dissociation limits. All the possible vibrational levels, rotational constants, and spectral constants for the six bound states of X3Σ-, 13Π, 23Σ-, 11Δ, 11Σ-, and 11Π are obtained by solving the radial Schrödinger equation of nuclear motion with the Le Roy provided Level8.0 program. Also the transition dipole moments from the ground state X3Σ- to the excited states 13Π and 23Σ- are calculated and the result indicates that the 23Σ--X3Σ- transition has a much higher transition dipole moment than the 13Π-X3Σ- transition even though the 13Π state is much lower in energy than the 23Σ- state.

  5. Ab initio calculation of structural stability, electronic and optical properties of Ag{sub 2}Se

    Energy Technology Data Exchange (ETDEWEB)

    Rameshkumar, S.; Jayalakshmi, V., E-mail: karthikajayam@yahoo.co.in [Department of Physics, SRM University, Ramapuram Campus, Chennai – 600089 (India); Jaiganesh, G. [Materials Science Group, Indira Gandhi Centre for Atomic Research, Kalpakkam – 603102 (India); Palanivel, B. [Department of Physics, Pondicherry Engineering College, Puducherry – 605014 (India)

    2015-06-24

    The structural stability, electronic and optical properties of Ag{sub 2}Se compound is studied using ab initio packages. Ag{sub 2}Se is found to crystallize in orthorhombic structure with two different space groups i.e. P2{sub 1}2{sub 1}2{sub 1} (No. 19) and P222{sub 1} (No. 17). For this compound in these two space groups, the total energy has been computed as a function of volume. Our calculated results suggest that the P2{sub 1}2{sub 1}2{sub 1}–phase is more stable than that of the P222{sub 1}–phase. The band structure calculation show that Ag{sub 2}Se is semimetallic with an overlap of about 0.014 eV in P2{sub 1}2{sub 1}2{sub 1}–phase whereas is metallic in nature in P222{sub 1}–phase. Moreover, the optical properties including the dielectric function, energy loss spectrum are obtained and analysed.

  6. Bringing about matrix sparsity in linear-scaling electronic structure calculations.

    Science.gov (United States)

    Rubensson, Emanuel H; Rudberg, Elias

    2011-05-01

    The performance of linear-scaling electronic structure calculations depends critically on matrix sparsity. This article gives an overview of different strategies for removal of small matrix elements, with emphasis on schemes that allow for rigorous control of errors. In particular, a novel scheme is proposed that has significantly smaller computational overhead compared with the Euclidean norm-based truncation scheme of Rubensson et al. (J Comput Chem 2009, 30, 974) while still achieving the desired asymptotic behavior required for linear scaling. Small matrix elements are removed while ensuring that the Euclidean norm of the error matrix stays below a desired value, so that the resulting error in the occupied subspace can be controlled. The efficiency of the new scheme is investigated in benchmark calculations for water clusters including up to 6523 water molecules. Furthermore, the foundation of matrix sparsity is investigated. This includes a study of the decay of matrix element magnitude with distance between basis function centers for different molecular systems and different methods. The studied methods include Hartree–Fock and density functional theory using both pure and hybrid functionals. The relation between band gap and decay properties of the density matrix is also discussed.

  7. Optimal Location of Vanadium in Muscovite and Its Geometrical and Electronic Properties by DFT Calculation

    Directory of Open Access Journals (Sweden)

    Qiushi Zheng

    2017-02-01

    Full Text Available Vanadium-bearing muscovite is the most valuable component of stone coal, which is a unique source of vanadium manufacture in China. Numbers of experimental studies have been carried out to destroy the carrier muscovite’s structure for efficient extraction of vanadium. Hence, the vanadium location is necessary for exploring the essence of vanadium extraction. Although most infer that vanadium may substitute for trivalent aluminium (Al as the isomorphism in muscovite for the similar atomic radius, there is not enough experimental evidence and theoretical supports to accurately locate the vanadium site in muscovite. In this study, the muscovite model and optimal location of vanadium were calculated by density functional theory (DFT. We find that the vanadium prefers to substitute for the hexa-coordinated aluminum of muscovite for less deformation and lower substitution energy. Furthermore, the local geometry and relative electronic properties were calculated in detail. The basal theoretical research of muscovite contained with vanadium are reported for the first time. It will make a further influence on the technology development of vanadium extraction from stone coal.

  8. Electronic Structure of Aromatic and Quinoidic Oligothiophenes by First-principles Calculations

    Science.gov (United States)

    Mizuseki, Hiroshi; Kawazoe, Yoshiyuki

    2009-03-01

    Since the discovery in 1977 that trans-polyacetylene can be made electrically conducting by means of doping[1] several different conjugated polymers with interesting properties in the conducting and semiconducting phases have been discovered. Polythiophene has a typical π-conjugated system, then many polythiophenes are synthesized and several have been well characterized. Calculation systems based on neutral, doubly charged, and highly charged oligomers whose all ring are linked to have linear chains were studied as model for the polaronic defects in doped polythiophenes. The energetics of the aromatic and quinoid structures is investigated using the both ends of neutral oligomers substituted by dimethyl and dimethylen. To estimate the electronic structures, the difference between corresponding bond lengths along the C-C path of neutral, dicationic, and dianionic oligomers, were investigated. Calculations were performed on systems containing 16 monomers, by using B3LYP/6-31G(d) level of theory. References [1] C. K. Chiang et al., Phys. Rev. Lett. 39, 1098 (1977). [2] http://www-lab.imr.edu/˜mizuseki/nanowire.html

  9. Calculated Electronic and Magnetic Structure of Screw Dislocations in Alpha Iron

    Energy Technology Data Exchange (ETDEWEB)

    Odbadrakh, Khorgolkhuu [ORNL; Rusanu, Aurelian [ORNL; Stocks, George Malcolm [ORNL; Samolyuk, German D [ORNL; Eisenbach, Markus [ORNL; Wang, Yang [Pittsburgh Supercomputing Center; Nicholson, Don M [ORNL

    2011-01-01

    Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated the local moments using the Locally Self-consistent Multiple Scattering (LSMS) method for an 1848 atom supercell containing a screw- dislocation quadrupole. The atomic positions were determined by relaxation with an embedded atom force field. Finite size effects are found to be significant for this small cell size indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations point to a need to study individual dislocations from first principles just as they appear amidst surrounding atoms in large scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in sub-volumes of large atomic configurations generated in the course of classical MD simulation of dislocation dynamics is discussed.

  10. Study on the electronic structure and the optical performance of YB6 by the first-principles calculations

    Directory of Open Access Journals (Sweden)

    Lihua Xiao

    2011-06-01

    Full Text Available The electronic structure and the optical performance of YB6 were investigated by first-principles calculations within the framework of density functional theory. It was found that the calculated results are in agreement with the relevant experimental data. Our theoretical studies showed that YB6 is a promising solar radiation shielding material for windows.

  11. Crystal Field and First Principle Calculation of Optical and Electronic Properties of ZnCr2O4 Spinel

    Science.gov (United States)

    Avram, N. M.; Brik, M. G.; Avram, C. N.; Gruia, A. S.

    2011-10-01

    In the present work we report on combined methods for calculation of optical energy levels scheme and electronic properties of antiferromagnetic spinel ZnCr2O4. The exchange charge model (ECM) was used to calculate the crystal field parameters (CFP) with taking into account the effects of the covalent bond formation between the Cr3+ and O2- ions. The calculated CFP values were used for diagonalization of the Cr3+ Hamiltonian in a complete basis set spanned by all wave functions of the LS terms of 3d3 electron configuration. Ab initio calculations (with the CRYSTAL09 computer program) of the density of states allowed evaluating contribution of each ion into the calculated bands. In addition, the spin-polarized calculations allowed for finding difference between densities of the spin-up and spin-down states of 6-fold coordinated Cr3+ ion. The obtained results are discussed and compared with experimental data.

  12. First principles calculation on the structure and electronic properties of BNNTs functionalized with isoniazid drug molecule

    Science.gov (United States)

    Saikia, Nabanita; Pati, Swapan K.; Deka, Ramesh C.

    2012-09-01

    One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous research interest due to their structural, electronic and magnetic properties. We perform first principles calculation using density functional theory on the structural, and electronics properties of BNNTs adsorbed with isoniazid (INH) drug via noncovalent functionalization using the GGA/PBE functional and DZP basis set implemented in SIESTA program. The band structure, density of states and projected density of states (PDOS) plots suggest that isoniazid prefers to get adsorbed at the hollow site in case of (5,5) BNNT, whereas in (10,0) BNNT it favours the bridge site. The adsorption energy of INH onto (5,5) BNNT is smaller than in (10,0) BNNT which proposes that (10,0) BNNT with a larger radius compared to (5,5) BNNT is more favourable for INH adsorption as the corresponding distortion energy will also be quite lower. Functionalization of (5,5) and (10,0) BNNTs with isoniazid displays the presence of new impurity states (dispersionless bands) within the HOMO-LUMO energy gap of pristine BNNT leading to an increase in reactivity of the INH/BNNT system and lowering of the energy gap of the BNNTs. The PDOS plots show the major contribution towards the dispersionless impurity states is from INH molecule itself rather than from BNNT near the Fermi energy region. To summarize, noncovalent functionalization of BNNTs with isoniazid drug modulates the electronic properties of the pristine BNNT by lowering its energy gap with respect to the Fermi level, as well as demonstrating the preferential site selectivity for adsorption of isoniazid onto the nanotube sidewalls of varying chirality.

  13. Molecular structure of gaseous isatin as studied by electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Belyakov, Alexander V.; Nikolaenko, Kirill O.; Davidovich, Pavel B.; Ivanov, Anatolii D.; Garabadzhiu, Alexander V.; Rykov, Anatolii N.; Shishkov, Igor F.

    2017-03-01

    The molecular structure of isatin, indole-2,3-dione, was studied by gas-phase electron diffraction (GED) and quantum chemical calculations (M062X and MP2 methods with aug-cc-pVTZ basis set). The best fit of the experimental scattering intensities (R-factor = 4.4%) was obtained for a molecular model of Cs symmetry. The structure of the benzene ring deviates from a regular hexagon due to the adjacent pyrrole heterocycle. The small differences between similar geometric parameters were constrained at the values calculated at the M062X level. The experimental structural parameters agree well with the results of theoretical calculations. The bonds in the benzene moiety are in agreement with their standard values. The (Odbnd)Csbnd C(dbnd O) carbon-carbon bond of the pyrrole moiety (1.573(7) Å) is remarkably lengthened in comparison with standard C(sp2)sbnd C(sp2) value, 1.425(11) Å for N-methylpyrrole. According to NBO analysis of isatin, glyoxal and pyrrole-2,3-dione molecules this lengthening cannot be attributed to the steric interactions of Cdbnd O bonds alone and is, mainly, due to the electrostatic repulsion and hyperconjugation that is delocalization of oxygen lone pairs of π-type into the corresponding carbon-carbon antibonding orbital, nπ(O) → σ∗(Csbnd C). Deletion of σ∗(Csbnd C) orbital followed by subsequent geometry optimization led to shortening of the corresponding Csbnd C bond by 0.06 Å. According to different aromaticity descriptors, aromaticity of benzene moiety of isatin is smaller in comparison with benzene molecule. External magnetic field induces diatropic ring current in benzene moiety of isatin.

  14. Generalized eMC implementation for Monte Carlo dose calculation of electron beams from different machine types

    Science.gov (United States)

    Fix, Michael K.; Cygler, Joanna; Frei, Daniel; Volken, Werner; Neuenschwander, Hans; Born, Ernst J.; Manser, Peter

    2013-05-01

    The electron Monte Carlo (eMC) dose calculation algorithm available in the Eclipse treatment planning system (Varian Medical Systems) is based on the macro MC method and uses a beam model applicable to Varian linear accelerators. This leads to limitations in accuracy if eMC is applied to non-Varian machines. In this work eMC is generalized to also allow accurate dose calculations for electron beams from Elekta and Siemens accelerators. First, changes made in the previous study to use eMC for low electron beam energies of Varian accelerators are applied. Then, a generalized beam model is developed using a main electron source and a main photon source representing electrons and photons from the scattering foil, respectively, an edge source of electrons, a transmission source of photons and a line source of electrons and photons representing the particles from the scrapers or inserts and head scatter radiation. Regarding the macro MC dose calculation algorithm, the transport code of the secondary particles is improved. The macro MC dose calculations are validated with corresponding dose calculations using EGSnrc in homogeneous and inhomogeneous phantoms. The validation of the generalized eMC is carried out by comparing calculated and measured dose distributions in water for Varian, Elekta and Siemens machines for a variety of beam energies, applicator sizes and SSDs. The comparisons are performed in units of cGy per MU. Overall, a general agreement between calculated and measured dose distributions for all machine types and all combinations of parameters investigated is found to be within 2% or 2 mm. The results of the dose comparisons suggest that the generalized eMC is now suitable to calculate dose distributions for Varian, Elekta and Siemens linear accelerators with sufficient accuracy in the range of the investigated combinations of beam energies, applicator sizes and SSDs.

  15. Generalized eMC implementation for Monte Carlo dose calculation of electron beams from different machine types.

    Science.gov (United States)

    Fix, Michael K; Cygler, Joanna; Frei, Daniel; Volken, Werner; Neuenschwander, Hans; Born, Ernst J; Manser, Peter

    2013-05-07

    The electron Monte Carlo (eMC) dose calculation algorithm available in the Eclipse treatment planning system (Varian Medical Systems) is based on the macro MC method and uses a beam model applicable to Varian linear accelerators. This leads to limitations in accuracy if eMC is applied to non-Varian machines. In this work eMC is generalized to also allow accurate dose calculations for electron beams from Elekta and Siemens accelerators. First, changes made in the previous study to use eMC for low electron beam energies of Varian accelerators are applied. Then, a generalized beam model is developed using a main electron source and a main photon source representing electrons and photons from the scattering foil, respectively, an edge source of electrons, a transmission source of photons and a line source of electrons and photons representing the particles from the scrapers or inserts and head scatter radiation. Regarding the macro MC dose calculation algorithm, the transport code of the secondary particles is improved. The macro MC dose calculations are validated with corresponding dose calculations using EGSnrc in homogeneous and inhomogeneous phantoms. The validation of the generalized eMC is carried out by comparing calculated and measured dose distributions in water for Varian, Elekta and Siemens machines for a variety of beam energies, applicator sizes and SSDs. The comparisons are performed in units of cGy per MU. Overall, a general agreement between calculated and measured dose distributions for all machine types and all combinations of parameters investigated is found to be within 2% or 2 mm. The results of the dose comparisons suggest that the generalized eMC is now suitable to calculate dose distributions for Varian, Elekta and Siemens linear accelerators with sufficient accuracy in the range of the investigated combinations of beam energies, applicator sizes and SSDs.

  16. Model creation and electronic structure calculation of amorphous hydrogenated boron carbide

    Science.gov (United States)

    Belhadj Larbi, Mohammed

    Boron-rich solids are of great interest for many applications, particularly, amorphous hydrogenated boron carbide (a-BC:H) thin films are a leading candidate for numerous applications such as: heterostructure materials, neutron detectors, and photovoltaic energy conversion. Despite this importance, the local structural properties of these materials are not well-known, and very few theoretical studies for this family of disordered solids exist in the literature. In order to optimize this material for its potential applications the structure property relationships need to be discovered. We use a hybrid method in this endeavor---which is to the best of our knowledge the first in the literature---to model and calculate the electronic structure of amorphous hydrogenated boron carbide (a-BC:H). A combination of classical molecular dynamics using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) and ab initio quantum mechanical simulations using the Vienna ab initio simulation package (VASP) have been conducted to create geometry optimized models that consist of a disordered hydrogenated twelve-vertex boron carbide icosahedra, with hydrogenated carbon cross-linkers. Then, the density functional theory (DFT) based orthogonalized linear combination of atomic orbitals (OLCAO) method was used to calculate the total and partial density of states (TDOS, PDOS), the complex dielectric function epsilon, and the radial pair distribution function (RPDF). The RPDF data stand as predictions that may be compared with future experimental electron or neutron diffraction data. The electronic structure simulations were not able to demonstrate a band gap of the same nature as that seen in prior experimental work, a general trend of the composition-properties relationship was established. The content of hydrogen and boron was found to be directly proportional to the decrease in the number of available states near the fermi energy, and inversely proportional to the

  17. R-matrix calculations for electron-impact excitation of C(+), N(2+), and O(3+) including fine structure

    Science.gov (United States)

    Luo, D.; Pradhan, A. K.

    1990-01-01

    The new R-matrix package for comprehensive close-coupling calculations for electron scattering with the first three ions in the boron isoelectronic sequence, the astrophysically significant C(+), N(2+), and O(3+), is presented. The collision strengths are calculated in the LS coupling approximation, as well as in pair-coupling scheme, for the transitions among the fine-structure sublevels. Calculations are carried out at a large number of energies in order to study the detailed effects of autoionizing resonances.

  18. Bidirectional effect of magnetic field on electronic thermal transport of metals from all-electron first-principles calculations

    Science.gov (United States)

    Yang, Jia-Yue; Yue, Sheng-Ying; Hu, Ming

    2016-12-01

    Considerable discussions have occurred about the critical role played by free electrons in the transport of heat in pure metals. In principle, any environment that can influence the dynamical behaviors of electrons would have impact on electronic thermal conductivity (κel) of metals. Over the past decades, significant progress and comprehensive understanding have been gained from theoretical, as well as experimental, investigations by taking into account the effects of various conditions, typically temperature, impurities, strain, dimensionality, interface, etc. However, the effect of external magnetic field has received less attention. In this paper, the magnetic-field dependence of electron-phonon scattering, the electron's lifetime, and κel of representative metals (Al, Ni, and Nb) are investigated within the framework of all-electron spin-density functional theory. For Al and Ni, the induced magnetization vector field and difference in electron density under external magnetic-field aggregate toward the center of unit cell, leading to the enhanced electron-phonon scattering, the damped electron's lifetime, and thus the reduced κel. On the contrary, for Nb with strong intrinsic electron-phonon interaction, the electron's lifetime and κel slightly increase as external magnetic field is enhanced. This is mainly attributed to the separately distributed magnetization vector field and difference in electron density along the corner of unit cell. This paper sheds light on the origin of influence of external magnetic field on κel for pure metals and offers a new route for robust manipulation of electronic thermal transport via applying external magnetic field.

  19. First-principles calculations of electronic and magnetic properties of CeN: The LDA + U method

    Science.gov (United States)

    Hao, Ai-Min; Bai, Jing

    2013-10-01

    Electronic and magnetic properties of CeN are investigated using first-principles calculations based on density functional theory (DFT) with the LDA + U method. Our results show that CeN is a half-metal. The majority-spin electron band structure has metallic intersections, whereas the minority-spin electron band structure has a semiconducting gap straddling the Fermi level. A small indirect energy gap occurs between X and W. The calculated magnetic moment is 0.99 μB per unit cell.

  20. Clinical implementation of an electron monitor unit dosimetry system based on task group 71 report and a commercial calculation program

    Directory of Open Access Journals (Sweden)

    Huijun Xu

    2016-01-01

    Full Text Available Many clinics still use monitor unit (MU calculations for electron treatment planning and/or quality assurance (QA. This work (1 investigates the clinical implementation of a dosimetry system including a modified American Association of Physicists in Medicine-task group-71 (TG-71-based electron MU calculation protocol (modified TG-71 electron [mTG-71E] and an independent commercial calculation program and (2 provides the practice recommendations for clinical usage. Following the recently published TG-71 guidance, an organized mTG-71E databook was developed to facilitate data access and subsequent MU computation according to our clinical need. A recently released commercial secondary calculation program - Mobius3D (version 1.5.1 Electron Quick Calc (EQC (Mobius Medical System, LP, Houston, TX, USA, with inherent pencil beam algorithm and independent beam data, was used to corroborate the calculation results. For various setups, the calculation consistency and accuracy of mTG-71E and EQC were validated by their cross-comparison and the ion chamber measurements in a solid water phantom. Our results show good agreement between mTG-71E and EQC calculations, with average 2% difference. Both mTG-71E and EQC calculations match with measurements within 3%. In general, these differences increase with decreased cutout size, increased extended source to surface distance, and lower energy. It is feasible to use TG71 and Mobius3D clinically as primary and secondary electron MU calculations or vice versa. We recommend a practice that only requires patient-specific measurements in rare cases when mTG-71E and EQC calculations differ by 5% or more.

  1. Ab initio calculation of electron-phonon coupling in monoclinic β-Ga2O3 crystal

    Science.gov (United States)

    Ghosh, Krishnendu; Singisetti, Uttam

    2016-08-01

    The interaction between electrons and vibrational modes in monoclinic β-Ga2O3 is theoretically investigated using ab-initio calculations. The large primitive cell of β-Ga2O3 gives rise to 30 phonon modes all of which are taken into account in transport calculation. The electron-phonon interaction is calculated under density functional perturbation theory and then interpolated using Wannier-Fourier interpolation. The long-range interaction elements between electrons and polar optical phonon (POP) modes are calculated separately using the Born effective charge tensor. The direction dependence of the long-range POP coupling in a monoclinic crystal is explored and is included in the transport calculations. Scattering rate calculations are done using the Fermi golden rule followed by solving the Boltzmann transport equation using the Rode's method to estimate low field mobility. A room temperature mobility of 115 cm2/V s is observed. Comparison with recent experimentally reported mobility is done for a wide range of temperatures (30 K-650 K). It is also found that the POP interaction dominates the electron mobility under low electric field conditions. The relative contribution of the different POP modes is analyzed and the mode 21 meV POP is found to have the highest impact on low field electron mobility at room temperature.

  2. LDA + GTB (generalized tight-binding) method for the electronic structure calculations of strongly correlated electron systems: Application for the band structure calculations of p-type cuprates

    Energy Technology Data Exchange (ETDEWEB)

    Korshunov, Maxim M. [L.V. Kirensky Institute of Physics, Siberian Branch of RAS, Akademgorodok, 660036 Krasnoyarsk (Russian Federation); Max-Planck-Institut fuer Physik komplexer Systeme, Noethnitzer Str. 38, D-01187 Dresden (Germany)], E-mail: maxim@mpipks-dresden.mpg.de; Ovchinnikov, Sergey G. [Max-Planck-Institut fuer Physik komplexer Systeme, Noethnitzer Str. 38, D-01187 Dresden (Germany)

    2007-09-01

    Mean-field theory of the non-superconducting phase of the high-T{sub c} cuprates is formulated within the effective t-t'-t''-J model with three-site correlated hoppings. This model with the ab initio calculated parameters results from the LDA + GTB method. The static spin and kinematical correlation functions beyond Hubbard I approximation are calculated self-consistently taking into account hoppings to the first, the second, and the third neighboring sites, as well as the three-site correlated hoppings. The obtained Fermi surface evolves from hole-pockets at low-doping to large hole-type Fermi surface at higher doping concentrations. Calculated doping dependence of the nodal Fermi velocity, the effective mass and the chemical potential shift are in good agreement with experimental data.

  3. Molecular dipole static polarisabilities and hyperpolarisabilities of conjugated oligomer chains calculated with the local π-electron coupled cluster theory

    Science.gov (United States)

    Ivanov, Vladimir V.; Zakharov, Anton B.; Adamowicz, Ludwik

    2013-12-01

    A new semi-empirical π-electron local coupled cluster theory has been developed to calculate static dipole polarisabilities and hyperpolarisabilities of extended π-conjugated systems. The key idea of the approach is the use of the ethylene molecular orbitals as the orbital basis set for π-conjugated compounds (the method is termed the Covalent Unbonded Molecules of Ethylene method, cue). Test calculations of some small model organic conjugated compounds demonstrate high accuracy of the version of the cue local coupled cluster theory developed in this work in comparison with the π-electron full configuration interaction (FCI) method. Calculations of different conjugated carbon-based oligomer chains (polyenes, polyynes, polyacenes, polybenzocyclobutadiene, etc.) demonstrate fast convergence (per π-electron) of the polarisability and hyperpolarisability values in the calculations when more classes of orbital excitations are included in the coupled cluster single and double (CCSD) excitation operator. The results show qualitatively correct dependence on the system size.

  4. Hexameric oligomerization of mitochondrial peroxiredoxin PrxIIF and formation of an ultrahigh affinity complex with its electron donor thioredoxin Trx-o

    Science.gov (United States)

    Barranco-Medina, Sergio; Krell, Tino; Bernier-Villamor, Laura; Sevilla, Francisca; Lázaro, Juan-José; Dietz, Karl-Josef

    2008-01-01

    Mitochondria from plants, yeast, and animals each contain at least one peroxiredoxin (Prx) that is involved in peroxide detoxification and redox signalling. The supramolecular dynamics of atypical type II Prx targeted to the mitochondrion was addressed in pea. Microcalorimetric (ITC) titrations identified an extremely high-affinity binding between the mitochondrial PsPrxIIF and Trx-o with a KD of 126±14 pM. Binding was driven by a favourable enthalpy change (ΔH= –60.6 kcal mol−1) which was counterbalanced by unfavourable entropy changes (TΔS= –47.1 kcal mol−1). This is consistent with the occurrence of large conformational changes during binding which was abolished upon site-directed mutaganesis of the catalytic C59S and C84S. The redox-dependent interaction was confirmed by gel filtration of mitochondrial extracts and co-immunoprecipitation from extracts. The heterocomplex of PsPrxIIF and Trx-o reduced peroxide substrates more efficiently than free PsPrxIIF suggesting that Trx-o serves as an efficient and specific electron donor to PsPrxIIF in vivo. Other Trx-s tested by ITC analysis failed to interact with PsPrxIIF indicating a specific recognition of PsPrxIIF by Trx-o. PsPrxIIF exists primarily as a dimer or a hexamer depending on the redox state. In addition to the well-characterized oligomerization of classical 2-Cys Prx the results also show that atypical Prx undergo large structural reorganization with implications for protein–protein interaction and function. PMID:18632730

  5. Pseudopotential and full-electron DFT calculations of thermodynamic properties of electrons in metals and semiempirical equations of state.

    Science.gov (United States)

    Levashov, P R; Sin'ko, G V; Smirnov, N A; Minakov, D V; Shemyakin, O P; Khishchenko, K V

    2010-12-22

    In the present work, we compare the thermal contribution of electrons to thermodynamic functions of metals in different models at high densities and electron temperatures. One of the theoretical approaches, the full-potential linear-muffin-tin-orbital method, treats all electrons in the framework of density functional theory (DFT). The other approach, VASP, uses projector-augmented-wave pseudopotentials for the core electrons and considers the valent electrons also in the context of DFT. We analyze the limitations of the pseudopotential approach and compare the DFT results with a finite-temperature Thomas-Fermi model and two semiempirical equations of state.

  6. Electronic coupling calculation and pathway analysis of electron transfer reaction using ab initio fragment-based method. I. FMO-LCMO approach.

    Science.gov (United States)

    Nishioka, Hirotaka; Ando, Koji

    2011-05-28

    By making use of an ab initio fragment-based electronic structure method, fragment molecular orbital-linear combination of MOs of the fragments (FMO-LCMO), developed by Tsuneyuki et al. [Chem. Phys. Lett. 476, 104 (2009)], we propose a novel approach to describe long-distance electron transfer (ET) in large system. The FMO-LCMO method produces one-electron Hamiltonian of whole system using the output of the FMO calculation with computational cost much lower than conventional all-electron calculations. Diagonalizing the FMO-LCMO Hamiltonian matrix, the molecular orbitals (MOs) of the whole system can be described by the LCMOs. In our approach, electronic coupling T(DA) of ET is calculated from the energy splitting of the frontier MOs of whole system or perturbation method in terms of the FMO-LCMO Hamiltonian matrix. Moreover, taking into account only the valence MOs of the fragments, we can considerably reduce computational cost to evaluate T(DA). Our approach was tested on four different kinds of model ET systems with non-covalent stacks of methane, non-covalent stacks of benzene, trans-alkanes, and alanine polypeptides as their bridge molecules, respectively. As a result, it reproduced reasonable T(DA) for all cases compared to the reference all-electron calculations. Furthermore, the tunneling pathway at fragment-based resolution was obtained from the tunneling current method with the FMO-LCMO Hamiltonian matrix.

  7. Verification of EPA's ''Preliminary Remediation Goals for radionuclides'' (PRG) electronic calculator

    Energy Technology Data Exchange (ETDEWEB)

    Jannik, Tim [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Stagich, Brooke [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-08-28

    The U.S. Environmental Protection Agency (EPA) requested an external, independent verification study of their updated “Preliminary Remediation Goals for Radionuclides” (PRG) electronic calculator. The calculator provides PRGs for radionuclides that are used as a screening tool at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) and Resource Conservation and Recovery Act (RCRA) sites. These risk-based PRGs establish concentration limits under specific exposure scenarios. The purpose of this verification study is to determine that the calculator has no inherit numerical problems with obtaining solutions as well as to ensure that the equations are programmed correctly. There are 167 equations used in the calculator. To verify the calculator, all equations for each of seven receptor types (resident, construction worker, outdoor and indoor worker, recreator, farmer, and composite worker) were hand calculated using the default parameters. The same four radionuclides (Am-241, Co-60, H-3, and Pu-238) were used for each calculation for consistency throughout.

  8. Electronic and phonon bandstructures of pristine few layer and metal doped graphene using first principles calculations

    Directory of Open Access Journals (Sweden)

    Sanjeev K. Gupta

    2013-03-01

    Full Text Available In the frame work of density functional theoretical calculations, the electronic and lattice dynamical properties of graphene (multilayers and supercell have been systematically investigated and analyzed using the plane wave pseudopotentials within the generalized gradient approximation and local density approximation functional. We have also studied the functionalization of graphene by adsorption and absorption of transition metals like Al and Ag. We find that the electronic properties exhibit large sensitivity to the number of layers and doping. The Al and Ag doped graphene exhibits peak at Fermi level in the density of states arising from the flat bands near Fermi level. The bonding of metal atoms and graphene leads to a charge transfer between them and consequently shift Fermi level with respect to the conical point at K-point. The adsorption of Ag/Al atoms suggests an effective interaction between the adatoms and graphene layers without disturbing the original graphene structure of lower graphene layers. Compared to single layer graphene, the optical phonon E2g mode and out of plane ZA mode at Γ-point splits in the bi-, tri- and four- layer graphene. We observe a shift for highest optical branch at Dirac K- point. We find that the different derivatives of graphene have different phonon dispersion relations. We demonstrate that there is removal of degeneracy of ZO/ZA modes at K- point with transition metal doping. The highest optical phonon branch becomes flat at Dirac point with doping of transition metals. Our study points that the substituted graphene sheets can have potential applications in ordered-disordered separated quantum films with two to four layers of atoms and new nano devices using graphene.

  9. Electronic structure of O-doped SiGe calculated by DFT + U method

    Science.gov (United States)

    Zhao, Zong-Yan; Yang, Wen; Yang, Pei-Zhi

    2016-12-01

    To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe (including: bulk, (001) surface, and (110) surface) are calculated by DFT + U method in the present work. The calculated results are as follows. (i) The (110) surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. (ii) For O interstitial doping on SiGe (110) surface, the existences of energy states caused by O doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. (iii) The finding about decreased surface work function of O-doped SiGe (110) surface can confirm previous experimental observations. (iv) In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar cells in the future. Project supported by the Natural Science Foundation of Yunnan Province, China (Grant No. 2015FB123), the 18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project, China (Grant No. 2015HB015), and the National Natural Science Foundation of China (Grant No. U1037604).

  10. Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

    Science.gov (United States)

    Ji, Pengfei; Zhang, Yuwen

    2016-03-01

    On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provides a general way that is accessible to other metals in laser heating.

  11. Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

    CERN Document Server

    Ji, Pengfei

    2016-01-01

    On the basis of ab initio quantum mechanics (QM) calculation, the obtained electron heat capacity is implemented into energy equation of electron subsystem in two temperature model (TTM). Upon laser irradiation on the copper film, energy transfer from the electron subsystem to the lattice subsystem is modeled by including the electron-phonon coupling factor in molecular dynamics (MD) and TTM coupled simulation. The results show temperature and thermal melting difference between the QM-MD-TTM integrated simulation and pure MD-TTM coupled simulation. The successful construction of the QM-MD-TTM integrated simulation provide a general way that is accessible to other metals in laser heating.

  12. First-principles calculations of electronic structure on (Ti,Co)O{sub 2} within self-interaction-corrected LDA

    Energy Technology Data Exchange (ETDEWEB)

    Kizaki, H., E-mail: hkizaki@aquarius.mp.es.osaka-u.ac.j [Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 567-8531 (Japan); Toyoda, M.; Sato, K. [The Institute of Scientific and Industrial Research, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan); Katayama-Yoshida, H. [Graduate School of Engineering Science, Osaka University, Toyonaka, Osaka 567-8531 (Japan); The Institute of Scientific and Industrial Research, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan)

    2009-12-15

    Electronic structure of TiO{sub 2} (rutile) based dilute magnetic semiconductors (DMS) are investigated within self-interaction-corrected local density approximation (SIC-LDA) from first-principles calculation. These results are compared with those calculated within standard LDA. It is found that the calculated band-gap energy in the host TiO{sub 2} is different within the LDA and the SIC-LDA. We find that high-spin state is predicted within the SIC-LDA with oxygen vacancy. The calculated density of states within SIC-LDA is in good agreement with photoemission results.

  13. Electronic coupling matrix elements from charge constrained density functional theory calculations using a plane wave basis set

    Science.gov (United States)

    Oberhofer, Harald; Blumberger, Jochen

    2010-12-01

    We present a plane wave basis set implementation for the calculation of electronic coupling matrix elements of electron transfer reactions within the framework of constrained density functional theory (CDFT). Following the work of Wu and Van Voorhis [J. Chem. Phys. 125, 164105 (2006)], the diabatic wavefunctions are approximated by the Kohn-Sham determinants obtained from CDFT calculations, and the coupling matrix element calculated by an efficient integration scheme. Our results for intermolecular electron transfer in small systems agree very well with high-level ab initio calculations based on generalized Mulliken-Hush theory, and with previous local basis set CDFT calculations. The effect of thermal fluctuations on the coupling matrix element is demonstrated for intramolecular electron transfer in the tetrathiafulvalene-diquinone (Q-TTF-Q-) anion. Sampling the electronic coupling along density functional based molecular dynamics trajectories, we find that thermal fluctuations, in particular the slow bending motion of the molecule, can lead to changes in the instantaneous electron transfer rate by more than an order of magnitude. The thermal average, ( { } )^{1/2} = 6.7 {mH}, is significantly higher than the value obtained for the minimum energy structure, | {H_ab } | = 3.8 {mH}. While CDFT in combination with generalized gradient approximation (GGA) functionals describes the intermolecular electron transfer in the studied systems well, exact exchange is required for Q-TTF-Q- in order to obtain coupling matrix elements in agreement with experiment (3.9 mH). The implementation presented opens up the possibility to compute electronic coupling matrix elements for extended systems where donor, acceptor, and the environment are treated at the quantum mechanical (QM) level.

  14. Hybrid Numerical Solvers for Massively Parallel Eigenvalue Computation and Their Benchmark with Electronic Structure Calculations

    CERN Document Server

    Imachi, Hiroto

    2015-01-01

    Optimally hybrid numerical solvers were constructed for massively parallel generalized eigenvalue problem (GEP).The strong scaling benchmark was carried out on the K computer and other supercomputers for electronic structure calculation problems in the matrix sizes of M = 10^4-10^6 with upto 105 cores. The procedure of GEP is decomposed into the two subprocedures of the reducer to the standard eigenvalue problem (SEP) and the solver of SEP. A hybrid solver is constructed, when a routine is chosen for each subprocedure from the three parallel solver libraries of ScaLAPACK, ELPA and EigenExa. The hybrid solvers with the two newer libraries, ELPA and EigenExa, give better benchmark results than the conventional ScaLAPACK library. The detailed analysis on the results implies that the reducer can be a bottleneck in next-generation (exa-scale) supercomputers, which indicates the guidance for future research. The code was developed as a middleware and a mini-application and will appear online.

  15. Electronic structure and optical properties of TbPO4: Experiment and density functional theory calculations

    Science.gov (United States)

    Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M.; Ferid, M.

    2015-09-01

    Single crystals of TbPO4 were grown by high temperature solid-state reaction and identified by means of X-ray diffraction, infrared and Raman spectroscopies analysis. The electronic properties of TbPO4 such as the energy band structures, density of states were carried out using density functional theory (DFT). We have employed the LDA+U functional to treat the exchange correlation potential by solving Kohn-Sham equation. The calculated total and partial density of states indicate that the top of valance band is mainly built upon O-2p states and the bottom of the conduction band mostly originates from Tb-5d states. The population analysis indicates that the P-O bond was mainly covalent and Tb-O bond was mainly ionic. The emission spectrum, color coordinates and decay curve were employed to reveal the luminescence properties of TbPO4. Moreover, the optical properties including the dielectric function, absorption spectrum, refractive index, extinction coefficient, reflectivity and energy-loss spectrum are investigated and analyzed. The results are discussed and compared with the available experimental data.

  16. Ab initio calculations of structural, electronic, and mechanical stability properties of magnesium sulfide

    Energy Technology Data Exchange (ETDEWEB)

    Wu, Hai-Ying; Zhou, Ping; Han, Xiang-Yu [Jiaotong Univ., Chongqing (China). School of Science; Chen, Ya-Hong [North Univ. of China, Taiyuan (China). Scholl of Chemical Engineering and Environment; Liu, Zi-Jiang [Lanzhou City Univ. (China). Dept. of Physics

    2014-08-15

    The structural, electronic, and mechanical stability properties of magnesium sulfide in different phases are presented using the plane wave pseudopotential method within the generalized gradient approximation. Eight different phases such as rocksalt (B1), zincblende (B3), wurtzite (B4), nickel arsenide (B8), cesium chloride (B2), PH{sub 4}I-type (B11), FeSi-type (B28), and MnP-type (B31) are considered in great detail. The calculated ground-state properties of these phases are consistent with available experimental and theoretical data. It is found that MgS in the B1 and B8 phases are indirect band gap materials, the B3, B4, B11, B28, and B31 phases are all direct gap materials, while the B2 phase displays the metallic character. The B1, B3, B4, B8, B28, and B31 phases are mechanically stable at ambient conditions, but the B2 and B11 phases are mechanically unstable under zero pressure and zero temperature.

  17. Accelerating Atomic Orbital-based Electronic Structure Calculation via Pole Expansion plus Selected Inversion

    CERN Document Server

    Lin, Lin; Yang, Chao; He, Lixin

    2012-01-01

    We describe how to apply the recently developed pole expansion plus selected inversion (PEpSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating charge density, total energy, Helmholtz free energy and atomic forces without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham eigenvalues. The advantage of using PEpSI is that it has a much lower computational complexity than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEpSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEpSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundr...

  18. Fine-Grid Calculations for Stellar Electron and Positron Capture Rates on Fe-Isotopes

    CERN Document Server

    Nabi, Jameel-Un

    2011-01-01

    The acquisition of precise and reliable nuclear data is a prerequisite to success for stellar evolution and nucleosynthesis studies. Core-collapse simulators find it challenging to generate an explosion from the collapse of the core of massive stars. It is believed that a better understanding of the microphysics of core-collapse can lead to successful results. The weak interaction processes are able to trigger the collapse and control the lepton-to-baryon ratio ($Y_{e}$) of the core material. It is suggested that the temporal variation of $Y_{e}$ within the core of a massive star has a pivotal role to play in the stellar evolution and a fine-tuning of this parameter at various stages of presupernova evolution is the key to generate an explosion. During the presupernova evolution of massive stars, isotopes of iron, mainly $^{54,55,56}$Fe, are considered to be key players in controlling $Y_{e}$ ratio via electron capture on these nuclide. Recently an improved microscopic calculation of weak interaction mediated...

  19. Electron Attachment to DNA and RNA Nucleobases: An EOMCC Investigation

    CERN Document Server

    Dutta, Chintya Kumar; Vaval, Nayana; Pal, Sourav

    2014-01-01

    We report a benchmark theoretical investigation of both adiabatic and vertical electron affinities of five DNA and RNA nucleobases: adenine, guanine, cytosine, thymine and uracil using state-of-the-art equation of motion coupled cluster (EOMCC) method. We have calculated the vertical electron affinity values of first five electron attached states of the DNA and RNA nucleobases and only the first electron attached state is found to be energetically accessible in gas phase. An analysis of the natural orbitals shows that the first electron attached states of uracil and thymine are valence-bound type and undergo significant structural changes on attachment of excess electron, which is reflected in the deviation of the adiabatic electron affinity from the vertical one. On the other hand, the first electron attached state of cytosine, adenine and guanine are dipole-bound type and their structure remain unaffected on attachment of an extra electron, which results in small deviation of adiabatic electron affinity fro...

  20. High resolution electron energy loss spectroscopy of clean and hydrogen covered Si(001) surfaces: first principles calculations.

    Science.gov (United States)

    Patterson, C H

    2012-09-07

    Surface phonons, conductivities, and loss functions are calculated for reconstructed (2×1), p(2×2) and c(4×2) clean Si(001) surfaces, and (2×1) H and D covered Si(001) surfaces. Surface conductivities perpendicular to the surface are significantly smaller than conductivities parallel to the surface. The surface loss function is compared to high resolution electron energy loss measurements. There is good agreement between calculated loss functions and experiment for H and D covered surfaces. However, agreement between experimental data from different groups and between theory and experiment is poor for clean Si(001) surfaces. Formalisms for calculating electron energy loss spectra are reviewed and the mechanism of electron energy losses to surface vibrations is discussed.

  1. A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA

    Directory of Open Access Journals (Sweden)

    M. V. Tchernycheva

    2017-01-01

    Full Text Available Subject of Research. The paper deals with development outcomes for creation method of one-electron wave functions of complex atoms, relatively simple, symmetrical for all atom electrons and free from hard computations. The accuracy and resource intensity of the approach are focused on systematic calculations of cross sections and rate constants of elementary processes of inelastic collisions of atoms or molecules with electrons (ionization, excitation, excitation transfer, and others. Method. The method is based on a set of two iterative processes. At the first iteration step the Schrödinger equation was solved numerically for the radial parts of the electron wave functions in the potential of the atomic core self-consistent field. At the second iteration step the new approximationfor the atomic core field is created that uses found solutions for all one-electron wave functions. The solution optimization for described multiparameter problem is achieved by the use of genetic algorithm. The suitability of the developed method was verified by comparing the calculation results with numerous data on the energies of atoms in the ground and excited states. Main Results. We have created the run-time version of the program for creation of sets of one-electron wave functions and calculation of the cross sections and constants of collisional transition rates in the first Born approximation. The priori available information about binding energies of the electrons for any many-particle system for creation of semi-empirical refined solutions for the one-electron wave functions can be considered at any step of this procedure. Practical Relevance. The proposed solution enables a simple and rapid preparation of input data for the numerical simulation of nonlocal gas discharge plasma. The approach is focused on the calculation of discharges in complex gas mixtures requiring inclusion in the model of a large number of elementary collisional and radiation

  2. Calculation and analysis of the mobility and diffusion coefficient of thermal electrons in methane/air premixed flames

    KAUST Repository

    Bisetti, Fabrizio

    2012-12-01

    Simulations of ion and electron transport in flames routinely adopt plasma fluid models, which require transport coefficients to compute the mass flux of charged species. In this work, the mobility and diffusion coefficient of thermal electrons in atmospheric premixed methane/air flames are calculated and analyzed. The electron mobility is highest in the unburnt region, decreasing more than threefold across the flame due to mixture composition effects related to the presence of water vapor. Mobility is found to be largely independent of equivalence ratio and approximately equal to 0.4m 2V -1s -1 in the reaction zone and burnt region. The methodology and results presented enable accurate and computationally inexpensive calculations of transport properties of thermal electrons for use in numerical simulations of charged species transport in flames. © 2012 The Combustion Institute.

  3. First principles calculations of double ionization energy spectra and two-electron distribution function using T-matrix theory

    Energy Technology Data Exchange (ETDEWEB)

    Noguchi, Yoshifumi [Department of Physics, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan); Computational Materials Science Center, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047 (Japan)], E-mail: NOGUCHI.Yoshifumi@nims.go.jp; Ishii, Soh; Ohno, Kaoru [Department of Physics, Graduate School of Engineering, Yokohama National University, 79-5 Tokiwadai, Hodogaya-ku, Yokohama 240-8501 (Japan)

    2007-05-15

    Short-range electron correlation plays a very important role in small systems and significantly affects the double ionization energy (DIE) spectra and the two-electron distribution functions of a CO molecule, for example. In our calculations, the local density approximation (LDA) of the density functional theory is chosen as a starting point, the GW approximation (GWA) is performed in a next step, and finally the Bethe-Salpeter equation for the T-matrix, describing the particle-particle ladder diagrams up to the infinite order, is solved via the eigenvalue problem. The calculated DIE spectra, which are directly given by the eigenvalues, reflect the short-range electron correlation and are in good agreement with the experiment. We confirm that the Coulomb hole appears in the two-electron distribution function constructed from the eigenfunction.

  4. 负电子亲和势砷化镓光阴极热发射度测量%Thermal Emittance Measurement of Negative Electron Affinity Gallium Arsenide Photocathode

    Institute of Scientific and Technical Information of China (English)

    吴岱; 潘清; 肖德鑫; 李凯; 杨仁俊; 王建新; 张海旸

    2015-01-01

    作为未来高平均功率、高亮度电子源的重要材料之一,负电子亲和势砷化镓(NEA‐GaAs)光阴极发射的电子束亮度一直以来都是国际上的研究热点。热发射度是电子束能够实现的发射度下限,测量热发射度有利于确定注入器能否提供高亮度的电子束。本文理论计算了 NEA‐GaAs光阴极热发射度数值范围,并基于中国工程物理研究院自由电子激光相干强太赫兹源(FEL‐T Hz )装置,在28 fC的极低电荷量下,采用螺线管扫描法初步测量了NEA‐GaAs光阴极的热发射度。结果显示,NEA‐GaAs光阴极的热发射度为(0.603±0.002)μm/m m。%As one of the most important high average power electron source materials , the high brightness negative electron affinity (NEA ) gallium arsenide (GaAs) photo‐cathode becomes a researcher focus nowadays .The thermal emittance is the lower limit of emittance ,and its measurement is of great importance to determine the brightness that an injector can provide .In this paper ,based on the terahertz free electron laser (FEL‐T Hz) facility in China Academy of Engineering Physics ,some efforts were made to calculate and measure the thermal emittance of NEA‐GaAs photocathode . Under ultra‐low charge of 28 fC NEA‐GaAs photocathode ,the thermal emittance is (0.603 ± 0.002)μm/mm by the solenoid scan method .

  5. Calculation of the yield and tensile strength in the alloying non quenched-tempered steel by the electron structure parameters

    Institute of Scientific and Technical Information of China (English)

    LIU Zhilin; LIN Cheng; LIU Yan; GUO Yanchang

    2005-01-01

    Based on the phase transformations and strengthening mechanisms during roiling, the strength increments △σb under different strengthening mechanisms are calculated with the covalent electron number nA of the strongest bond in phase cells of alloys and the interface electron density difference △ρ matching the interface stress in alloys. The calculation method of the finishing rolling yield strength is proposed, and it is integrated with the proposed calculation formulas of strength of non quenched-tempered steel. Therefore,the general formulas to simultaneously calculate both the finishing rolling strength and the yield strength of the continuous casting-rolling and non quenched-tempered steel are given. Taken the pipeline steel X70 as an example, the predictions of properties and technological parameters are performed before production or online.

  6. Electronic structure of the heavy fermion superconductor Ce{sub 2}PdIn{sub 8}: Experiment and calculations

    Energy Technology Data Exchange (ETDEWEB)

    Werwiński, M. [Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznań (Poland); Szajek, A. [Institute of Molecular Physics, Polish Academy of Sciences, Smoluchowskiego 17, 60-179 Poznań (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-950 Wrocław (Poland); Ślebarski, A. [Institute of Physics, University of Silesia, Uniwersytecka 4, 40-007 Katowice (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-950 Wrocław (Poland); Kaczorowski, D., E-mail: D.Kaczorowski@int.pan.wroc.pl [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P. O. Box 1410, 50-950 Wrocław (Poland); Centre for Advanced Materials and Smart Structures, Polish Academy of Sciences, Okólna 2, 50-950 Wrocław (Poland)

    2015-10-25

    The electronic structure of a heavy-fermion superconductor Ce{sub 2}PdIn{sub 8} was investigated by means of X-ray photoelectron spectroscopy (XPS) and ab initio density functional band structure calculations. The Ce 3d core-level XPS spectra point to stable trivalent configuration of Ce atoms that is also reproduced in the band structure calculations within the generalized gradient approximation GGA+U approach. Analysis of the 3d{sup 9}f{sup 2} weight in the 3d XPS spectra within the Gunnarsson-Schönhammer model suggests that the onsite hybridization energy between Ce 4f and the conduction band states, Δ{sub fs}, is ∼120 meV, which is about 30 meV larger than Δ{sub fs} in isostructural Ce{sub 2}TIn{sub 8} compounds with T = Co, Rh, and Ir. Taking into account a Coulomb repulsion U on both the Ce 4f and Pd 4d states in electronic band structure calculations, a satisfactory agreement was found between the calculated density of states (DOS) and the measured valence band XPS spectra. - Highlights: • XPS data validated strong electronic correlations in superconducting Ce{sub 2}PdIn{sub 8}. • DFT calculations reproduced XPS spectra measured for Ce{sub 2}PdIn{sub 8}. • Crucial role of Pd d electrons in the HF behavior of Ce{sub 2}PdIn{sub 8} was established.

  7. A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan; Wang, Lin-Wang

    2008-07-11

    We present a new linear scaling ab initio total energy electronic structure calculation method based on the divide-and-conquer strategy. This method is simple to implement, easily to parallelize, and produces very accurate results when compared with the direct ab initio method. The method has been tested using up to 8,000 processors, and has been used to calculate nanosystems up to 15,000 atoms.

  8. Calculation of the transverse kicks generated by the bends of a hollow electron lens

    CERN Document Server

    Stancari, Giulio

    2014-01-01

    Electron lenses are pulsed, magnetically confined electron beams whose current-density profile is shaped to obtain the desired effect on the circulating beam in high-energy accelerators. They were used in the Fermilab Tevatron collider for abort-gap clearing, beam-beam compensation, and halo scraping. A beam-beam compensation scheme based upon electron lenses is currently being implemented in the Relativistic Heavy Ion Collider at Brookhaven National Laboratory. This work is in support of a conceptual design of hollow electron beam scraper for the Large Hadron Collider. It also applies to the implementation of nonlinear integrable optics with electron lenses in the Integrable Optics Test Accelerator at Fermilab. We consider the axial asymmetries of the electron beam caused by the bends that are used to inject electrons into the interaction region and to extract them. A distribution of electron macroparticles is deposited on a discrete grid enclosed in a conducting pipe. The electrostatic potential and electri...

  9. DFT calculations of electronic and optical properties of SrS with LDA, GGA and mGGA functionals

    Science.gov (United States)

    Sharma, Shatendra; Sharma, Jyotsna; Sharma, Yogita

    2016-05-01

    The theoretical investigations of electronic and optical properties of SrS are made using the first principle DFT calculations. The calculations are performed for the local-density approximation (LDA), generalized gradient approximation (GGA) and for an alternative form of GGA i.e. metaGGA for both rock salt type (B1, Fm3m) and cesium chloride (B2, Pm3m) structures. The band structure, density of states and optical spectra are calculated under various available functional. The calculations with LDA and GGA functional underestimate the values of band gaps with all functional, however the values with mGGA show reasonably good agreement with experimental and those calculated by using other methods.

  10. 4-Arylflavan-3-ols as Proanthocyanidin Models: Absolute Configuration via Density Functional Calculation of Electronic Circular Dichroism

    Science.gov (United States)

    Density functional theory/B3LYP has been employed to optimize the conformations of selected 4-arylflavan-3-ols and their phenolic methyl ether 3-O-acetates. The electronic circular dichroism spectra of the major conformers have been calculated using time-dependent density functional theory to valida...

  11. Comparison of analytical and Monte Carlo calculations of multi-photon effects in bremsstrahlung emission by high-energy electrons

    Energy Technology Data Exchange (ETDEWEB)

    Mangiarotti, A. [Laboratorio de Instrumentacao e Fisica Experimental de Particulas, Coimbra (Portugal); Departamento de Fisica, Faculdade de Ciencias e Tecnologia da Universidade de Coimbra, Coimbra (Portugal); Sona, P., E-mail: pietro.sona@fi.infn.it [Dipartimento di Fisica e Astronomia, Universita degli Studi di Firenze, Polo Scientifico, Via G. Sansone 1, 50019 Sesto Fiorentino (Italy); INFN, Sezione di Firenze (Italy); Ballestrero, S. [Department of Physics University of Johannesburg, Johannesburg (South Africa); CERN PH/ADT, Geneve (Switzerland); Uggerhoj, U.I.; Andersen, K.K. [Department of Physics and Astronomy, University of Aarhus, Aarhus (Denmark)

    2012-10-15

    Approximate analytical calculations of multi-photon effects in the spectrum of total radiated energy by high-energy electrons crossing thin targets are compared to the results of Monte Carlo type simulations. The limits of validity of the analytical expressions found in the literature are established. The separate contributions to spectral distortion of electromagnetic processes other than bremsstrahlung are also studied in detail.

  12. Comparison of analytical and Monte Carlo calculations of multi-photon effects in bremsstrahlung emission by high-energy electrons

    DEFF Research Database (Denmark)

    Mangiarotti, Alessio; Sona, Pietro; Ballestrero, Sergio

    2012-01-01

    Approximate analytical calculations of multi-photon effects in the spectrum of total radiated energy by high-energy electrons crossing thin targets are compared to the results of Monte Carlo type simulations. The limits of validity of the analytical expressions found in the literature are establi...

  13. Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

    Science.gov (United States)

    Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

    2014-05-01

    The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

  14. Calculations of the dynamical Debye-Scherrer electron diffraction pattern from small particles of gold and silver

    Energy Technology Data Exchange (ETDEWEB)

    Hall, B.D. (Inst. de Micro- et Optoelectronique, EPFL, Lausanne (Switzerland)); Reinhard, D. (Inst. de Physique Experimentale, EPFL, Lausanne (Switzerland)); Ugarte, D. (Inst. de Physique Experimentale, EPFL, Lausanne (Switzerland))

    1993-05-01

    Calculations of the dynamical Debye-Scherrer electron diffraction pattern for ultrafine gold and silver particles have been performed using the multislice method. Two cluster sizes, 31 and 55 A in diameter (923 and 5083 atoms, respectively), of both f.c.c. and icosahedral structures were used, at incident voltages of 40 kV and 100 kV. (orig.)

  15. Ab initio calculations of the elastic, electronic,optical, and vibrational properties of PdGa compound under pressure

    Institute of Scientific and Technical Information of China (English)

    H. Koc; A. Yildirim; E. Deligoz

    2012-01-01

    The structural,elastic,electronic,optical,and vibrational properties of cubic PdGa compound are investigated using the norm-conserving pseudopotentials within the local density approximation (LDA) in the framework of the density functional theory.The calculated lattice constant has been compared with the experimental value and has been found to be in good agreement with experimental data.The obtained electronic band structures show that PdGa compound has no band gap.The second-order elastic constants have been calculated,and the other related quantities such as the Young's modulus,shear modulus,Poisson's ratio,anisotropy factor,sound velocities,and Debye temperature have also been estimated.Our calculated results of elastic constants show that this compound is mechanically stable.Furthermore,the real and imaginary parts of the dielectric function and the optical constants such as the electron energy-loss function,the optical dielectric constant and the effective number of electrons per unit cell are calculated and presented in the study.The phonon dispersion curves are also derived using the direct method.

  16. Calculations for electron-impact ionization of beryllium in the method of interacting configurations in the complex number representation

    CERN Document Server

    Simulik, V M; Tymchyk, R V

    2016-01-01

    The beginning of the application of the method of interacting configurations in the complex number representation to the compound atomic systems has been presented. The spectroscopic characteristics of the Be atom in the problem of the electron-impact ionization of this atom are investigated. The energies and the widths of the lowest autoionizing states of Be atom are calculated.

  17. Calculation of the electron density distribution in silicon by the density-functional method. Comparison with X-ray results

    NARCIS (Netherlands)

    Velders, G.J.M.; Feil, D.

    1989-01-01

    Quantum-chemical density-functional theory (DFT) calculations, using the local-density approximation (LDA), have been performed for hydrogen-bounded silicon clusters to determine the electron density distribution of the Si-Si bond. The density distribution in the bonding region is compared with calc

  18. Nonuniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality

    Science.gov (United States)

    da Jornada, Felipe H.; Qiu, Diana Y.; Louie, Steven G.

    2017-01-01

    First-principles calculations based on many-electron perturbation theory methods, such as the ab initio G W and G W plus Bethe-Salpeter equation (G W -BSE) approach, are reliable ways to predict quasiparticle and optical properties of materials, respectively. However, these methods involve more care in treating the electron-electron interaction and are considerably more computationally demanding when applied to systems with reduced dimensionality, since the electronic confinement leads to a slower convergence of sums over the Brillouin zone due to a much more complicated screening environment that manifests in the "head" and "neck" elements of the dielectric matrix. Here we present two schemes to sample the Brillouin zone for G W and G W -BSE calculations: the nonuniform neck subsampling method and the clustered sampling interpolation method, which can respectively be used for a family of single-particle problems, such as G W calculations, and for problems involving the scattering of two-particle states, such as when solving the BSE. We tested these methods on several few-layer semiconductors and graphene and show that they perform a much more efficient sampling of the Brillouin zone and yield two to three orders of magnitude reduction in the computer time. These two methods can be readily incorporated into several ab initio packages that compute electronic and optical properties through the G W and G W -BSE approaches.

  19. Electronic states and nature of bonding in the molecule MoC by all electron ab initio calculations

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, Karl A.

    1997-01-01

    by solving the Schrodinger equation for the nuclear motion numerically. Based on the results of the CASSCF calculations the (3) Sigma(-) ground state of MoC is separated from the excited states (3) Delta, (5) Sigma-, (1) Sigma, (1) Delta, (5) Pi, (1) Sigma(+), and (3) Pi by transition energies of 4500, 6178...

  20. An efficient method for calculating spatially extended electronic states of large systems with a divide-and-conquer approach

    CERN Document Server

    Yamada, Shunsuke; Akashi, Ryosuke; Tsuneyuki, Shinji

    2016-01-01

    We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose electronic structure is solved separately. In this post process, the Kohn-Sham Hamiltonian of the total system is easily derived from the orbitals and orbital energies of subsystems obtained by DC-DFT without time-consuming and redundant computation. The resultant orbitals spatially extended over the total system are described as linear combinations of the orbitals of the subsystems. The size of the Hamiltonian matrix can be much reduced from that for conventional calculation, so that our method is fast and applicable to general huge systems for investigating the nature of electronic states.

  1. Efficient method for calculating spatially extended electronic states of large systems with a divide-and-conquer approach

    Science.gov (United States)

    Yamada, Shunsuke; Shimojo, Fuyuki; Akashi, Ryosuke; Tsuneyuki, Shinji

    2017-01-01

    We present an efficient postprocessing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose electronic structure is solved separately. In this postprocess, the Kohn-Sham Hamiltonian of the total system is easily derived from the orbitals and orbital energies of subsystems obtained by DC-DFT without time-consuming and redundant computation. The resultant orbitals spatially extended over the total system are described as linear combinations of the orbitals of the subsystems. The size of the Hamiltonian matrix can be much reduced from that for the conventional calculation, so our method is fast and applicable to general huge systems for investigating the nature of electronic states.

  2. Chebyshev polynomial filtered subspace iteration in the Discontinuous Galerkin method for large-scale electronic structure calculations

    CERN Document Server

    Banerjee, Amartya S; Hu, Wei; Yang, Chao; Pask, John E

    2016-01-01

    The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis set to solve the equations of density functional theory in a discontinuous Galerkin framework. The methodology is implemented in the Discontinuous Galerkin Density Functional Theory (DGDFT) code for large-scale parallel electronic structure calculations. In DGDFT, the basis is generated on-the-fly to capture the local material physics, and can systematically attain chemical accuracy with only a few tens of degrees of freedom per atom. Hence, DGDFT combines the key advantage of planewave basis sets in terms of systematic improvability with that of localized basis sets in reducing basis size. A central issue for large-scale calculations, however, is the computation of the electron density from the discretized Hamiltonian in an efficient and scalable manner. We show in this work how Chebyshev polynomial filtered subspace iteration (CheFSI) can be used to address this issue and push the envelope in large-scale materials si...

  3. Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA+U and GGA+U calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shi Hongliang [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China)] [State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Zhang Ping, E-mail: zhang_ping@iapcm.ac.c [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China)] [Center for Applied Physics and Technology, Peking University, Beijing 100871 (China); Li Shushen [State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P.O. Box 912, Beijing 100083 (China); Sun Bo [LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China); Wang Baotian [Institute of Theoretical Physics and Department of Physics, Shanxi University, Taiyuan 030006 (China)

    2009-09-21

    The electronic structure, elastic constants, Poisson's ratio, and phonon dispersion curves of UC have been systematically investigated from the first-principles calculations by the projector-augmented-wave (PAW) method. In order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the local density approximation (LDA)+U and generalized gradient approximation (GGA)+U formalisms for the exchange correlation term. We systematically study how the electronic properties and elastic constants of UC are affected by the different choice of U as well as the exchange-correlation potential. We show that by choosing an appropriate Hubbard U parameter within the GGA+U approach, most of our calculated results are in good agreement with the experimental data. Therefore, the results obtained by the GGA+U with effective Hubbard parameter U chosen around 3 eV for UC are considered to be reasonable.

  4. Calculation of the covariant matrix elements, and cross-sections of Compton diffusion on a bound electron

    Science.gov (United States)

    Al Saleh, Salwa

    2016-10-01

    This paper completes a previous published work that calculated analytically the relativistic wavefunctions for bound electron in a Compton diffusion process. This work calculates the relativistic propagator and the Wronskian of the two associated Feynman diagrams of Compton diffusion (emission first and absorption first). Then find an explicit expression for the covariant matrix elements separated into two parts: spin-angular part and radial part. Using these explicit expressions, the effective cross-section for Compton diffusion in the most general form is obtained in terms of basic dynamical and static quantities, like electron's and photon's 4-momenta and atomic number. The form of the cross-section is put ready for numerical calculations.

  5. Recombination of W18+ ions with electrons: Absolute rate coefficients from a storage-ring experiment and from theoretical calculations

    CERN Document Server

    Spruck, K; Krantz, C; Novotný, O; Becker, A; Bernhardt, D; Grieser, M; Hahn, M; Repnow, R; Savin, D W; Wolf, A; Müller, A; Schippers, S

    2014-01-01

    We present new experimentally measured and theoretically calculated rate coefficients for the electron-ion recombination of W$^{18+}$([Kr] $4d^{10}$ $4f^{10}$) forming W$^{17+}$. At low electron-ion collision energies, the merged-beam rate coefficient is dominated by strong, mutually overlapping, recombination resonances. In the temperature range where the fractional abundance of W$^{18+}$ is expected to peak in a fusion plasma, the experimentally derived Maxwellian recombination rate coefficient is 5 to 10 times larger than that which is currently recommended for plasma modeling. The complexity of the atomic structure of the open-$4f$-system under study makes the theoretical calculations extremely demanding. Nevertheless, the results of new Breit-Wigner partitioned dielectronic recombination calculations agree reasonably well with the experimental findings. This also gives confidence in the ability of the theory to generate sufficiently accurate atomic data for the plasma modeling of other complex ions.

  6. Superlinear scaling in master-slave quantum chemical calculations using in-core storage of two-electron integrals.

    Science.gov (United States)

    Fossgård, Eirik; Ruud, Kenneth

    2006-02-01

    We describe the implementation of a parallel, in-core, integral-direct Hartree-Fock and density functional theory code for the efficient calculation of Hartree-Fock wave functions and density functional theory. The algorithm is based on a parallel master-slave algorithm, and the two-electron integrals calculated by a slave are stored in available local memory. To ensure the greatest computational savings, the master node keeps track of all integral batches stored on the different slaves. The code can reuse undifferentiated two-electron integrals both in the wave function optimization and in the evaluation of second-, third-, and fourth-order molecular properties. Superlinear scaling is achieved in a series of test examples, with speedups of up to 55 achieved for calculations run on medium-sized molecules on 16 processors with respect to the time used on a single processor.

  7. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, P. D., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu; Scolfaro, L., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu [Department of Physics, Texas State University, San Marcos, Texas 78666 (United States)

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  8. Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method

    Directory of Open Access Journals (Sweden)

    Hirokazu Takaki

    2014-01-01

    Full Text Available We present an efficient computation technique for ab-initio electron transport calculations based on density functional theory and the nonequilibrium Green’s function formalism for application to heterostructures with two-dimensional (2D interfaces. The computational load for constructing the Green’s functions, which depends not only on the energy but also on the 2D Bloch wave vector along the interfaces and is thus catastrophically heavy, is circumvented by parallel computational techniques with the message passing interface, which divides the calculations of the Green’s functions with respect to energy and wave vectors. To demonstrate the computational efficiency of the present code, we perform ab-initio electron transport calculations of Al(100-Si(100-Al(100 heterostructures, one of the most typical metal-semiconductor-metal systems, and show their transmission spectra, density of states (DOSs, and dependence on the thickness of the Si layers.

  9. Monitor unit calculations for external photon and electron beams: Report of the AAPM Therapy Physics Committee Task Group No. 71.

    Science.gov (United States)

    Gibbons, John P; Antolak, John A; Followill, David S; Huq, M Saiful; Klein, Eric E; Lam, Kwok L; Palta, Jatinder R; Roback, Donald M; Reid, Mark; Khan, Faiz M

    2014-03-01

    A protocol is presented for the calculation of monitor units (MU) for photon and electron beams, delivered with and without beam modifiers, for constant source-surface distance (SSD) and source-axis distance (SAD) setups. This protocol was written by Task Group 71 of the Therapy Physics Committee of the American Association of Physicists in Medicine (AAPM) and has been formally approved by the AAPM for clinical use. The protocol defines the nomenclature for the dosimetric quantities used in these calculations, along with instructions for their determination and measurement. Calculations are made using the dose per MU under normalization conditions, D'0, that is determined for each user's photon and electron beams. For electron beams, the depth of normalization is taken to be the depth of maximum dose along the central axis for the same field incident on a water phantom at the same SSD, where D'0 = 1 cGy/MU. For photon beams, this task group recommends that a normalization depth of 10 cm be selected, where an energy-dependent D'0 ≤ 1 cGy/MU is required. This recommendation differs from the more common approach of a normalization depth of dm, with D'0 = 1 cGy/MU, although both systems are acceptable within the current protocol. For photon beams, the formalism includes the use of blocked fields, physical or dynamic wedges, and (static) multileaf collimation. No formalism is provided for intensity modulated radiation therapy calculations, although some general considerations and a review of current calculation techniques are included. For electron beams, the formalism provides for calculations at the standard and extended SSDs using either an effective SSD or an air-gap correction factor. Example tables and problems are included to illustrate the basic concepts within the presented formalism.

  10. Monitor unit calculations for external photon and electron beams: Report of the AAPM Therapy Physics Committee Task Group No. 71

    Energy Technology Data Exchange (ETDEWEB)

    Gibbons, John P., E-mail: john.gibbons@marybird.com [Department of Physics, Mary Bird Perkins Cancer Center, Baton Rouge, Louisiana 70809 (United States); Antolak, John A. [Department of Radiation Oncology, Mayo Clinic, Rochester, Minnesota 55905 (United States); Followill, David S. [Department of Radiation Physics, UT M.D. Anderson Cancer Center, Houston, Texas 77030 (United States); Huq, M. Saiful [Department of Radiation Oncology, University of Pittsburgh Cancer Institute, Pittsburgh, Pennsylvania 15232 (United States); Klein, Eric E. [Department of Radiation Oncology, Washington University School of Medicine, St. Louis, Missouri 63110 (United States); Lam, Kwok L. [Department of Radiation Oncology, University of Michigan, Ann Arbor, Michigan 48109 (United States); Palta, Jatinder R. [Department of Radiation Oncology, Virginia Commonwealth University, Richmond, Virginia 23298 (United States); Roback, Donald M. [Department of Radiation Oncology, Cancer Centers of North Carolina, Raleigh, North Carolina 27607 (United States); Reid, Mark [Department of Medical Physics, Fletcher-Allen Health Care, Burlington, Vermont 05401 (United States); Khan, Faiz M. [Department of Radiation Oncology, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2014-03-15

    A protocol is presented for the calculation of monitor units (MU) for photon and electron beams, delivered with and without beam modifiers, for constant source-surface distance (SSD) and source-axis distance (SAD) setups. This protocol was written by Task Group 71 of the Therapy Physics Committee of the American Association of Physicists in Medicine (AAPM) and has been formally approved by the AAPM for clinical use. The protocol defines the nomenclature for the dosimetric quantities used in these calculations, along with instructions for their determination and measurement. Calculations are made using the dose per MU under normalization conditions, D{sub 0}{sup ′}, that is determined for each user's photon and electron beams. For electron beams, the depth of normalization is taken to be the depth of maximum dose along the central axis for the same field incident on a water phantom at the same SSD, where D{sub 0}{sup ′} = 1 cGy/MU. For photon beams, this task group recommends that a normalization depth of 10 cm be selected, where an energy-dependent D{sub 0}{sup ′} ≤ 1 cGy/MU is required. This recommendation differs from the more common approach of a normalization depth of d{sub m}, with D{sub 0}{sup ′} = 1 cGy/MU, although both systems are acceptable within the current protocol. For photon beams, the formalism includes the use of blocked fields, physical or dynamic wedges, and (static) multileaf collimation. No formalism is provided for intensity modulated radiation therapy calculations, although some general considerations and a review of current calculation techniques are included. For electron beams, the formalism provides for calculations at the standard and extended SSDs using either an effective SSD or an air-gap correction factor. Example tables and problems are included to illustrate the basic concepts within the presented formalism.

  11. Calculation of Generation Rate of Electron Ion Pairs Ionized by Radioactive Nuclide in Air

    Institute of Scientific and Technical Information of China (English)

    WU; Xiu-feng; ZHANG; Li-feng; LUO; Zhi-fu

    2015-01-01

    Alpha and beta nuclides are widely employed in industrial production and life for the ability of ionization.Static eliminator,ionization smoke detector,electron capture detector and radioactive lightning rod are some typical examples.Alpha/beta rays produce electrons by ionizing the air,and then the charge is transferred during

  12. Density-functional calculations of transport properties in the nondegenerate limit and the role of electron-electron scattering

    Science.gov (United States)

    Desjarlais, Michael P.; Scullard, Christian R.; Benedict, Lorin X.; Whitley, Heather D.; Redmer, Ronald

    2017-03-01

    We compute electrical and thermal conductivities of hydrogen plasmas in the nondegenerate regime using Kohn-Sham density functional theory (DFT) and an application of the Kubo-Greenwood response formula, and demonstrate that for thermal conductivity, the mean-field treatment of the electron-electron (e-e) interaction therein is insufficient to reproduce the weak-coupling limit obtained by plasma kinetic theories. An explicit e-e scattering correction to the DFT is posited by appealing to Matthiessen's Rule and the results of our computations of conductivities with the quantum Lenard-Balescu (QLB) equation. Further motivation of our correction is provided by an argument arising from the Zubarev quantum kinetic theory approach. Significant emphasis is placed on our efforts to produce properly converged results for plasma transport using Kohn-Sham DFT, so that an accurate assessment of the importance and efficacy of our e-e scattering corrections to the thermal conductivity can be made.

  13. Accuracy of the phase space evolution dose calculation model for clinical 25 MeV electron beams

    Energy Technology Data Exchange (ETDEWEB)

    Korevaar, Erik W. [Daniel den Hoed Cancer Center, University Hospital Rotterdam, PO Box 5201, 3008 AE Rotterdam (Netherlands). E-mail: korevaar at kfih.azr.nl; Akhiat, Abdelhafid; Heijmen, Ben J.M. [Daniel den Hoed Cancer Center, University Hospital Rotterdam, PO Box 5201, 3008 AE Rotterdam (Netherlands); Huizenga, Henk [Joint Center for Radiation Oncology Arnhem-Nijmegen, University Medical Center Nijmegen, PO Box 9101, 6500 HB Nijmegen (Netherlands)

    2000-10-01

    The phase space evolution (PSE) model is a dose calculation model for electron beams in radiation oncology developed with the aim of a higher accuracy than the commonly used pencil beam (PB) models and with shorter calculation times than needed for Monte Carlo (MC) calculations. In this paper the accuracy of the PSE model has been investigated for 25 MeV electron beams of a MM50 racetrack microtron (Scanditronix Medical AB, Sweden) and compared with the results of a PB model. Measurements have been performed for tests like non-standard SSD, irregularly shaped fields, oblique incidence and in phantoms with heterogeneities of air, bone and lung. MC calculations have been performed as well, to reveal possible errors in the measurements and/or possible inaccuracies in the interaction data used for the bone and lung substitute materials. Results show a good agreement between PSE calculated dose distributions and measurements. For all points the differences - in absolute dose - were generally well within 3% and 3 mm. However, the PSE model was found to be less accurate in large regions of low-density material and errors of up to 6% were found for the lung phantom. Results of the PB model show larger deviations, with differences of up to 6% and 6 mm and of up to 10% for the lung phantom; at shortened SSDs the dose was overestimated by up to 6%. The agreement between MC calculations and measurement was good. For the bone and the lung phantom maximum deviations of 4% and 3% were found, caused by uncertainties about the actual interaction data. In conclusion, using the phase space evolution model, absolute 3D dose distributions of 25 MeV electron beams can be calculated with sufficient accuracy in most cases. The accuracy is significantly better than for a pencil beam model. In regions of lung tissue, a Monte Carlo model yields more accurate results than the current implementation of the PSE model. (author)

  14. Accuracy of the phase space evolution dose calculation model for clinical 25 MeV electron beams

    Science.gov (United States)

    Korevaar, Erik W.; Akhiat, Abdelhafid; Heijmen, Ben J. M.; Huizenga, Henk

    2000-10-01

    The phase space evolution (PSE) model is a dose calculation model for electron beams in radiation oncology developed with the aim of a higher accuracy than the commonly used pencil beam (PB) models and with shorter calculation times than needed for Monte Carlo (MC) calculations. In this paper the accuracy of the PSE model has been investigated for 25 MeV electron beams of a MM50 racetrack microtron (Scanditronix Medical AB, Sweden) and compared with the results of a PB model. Measurements have been performed for tests like non-standard SSD, irregularly shaped fields, oblique incidence and in phantoms with heterogeneities of air, bone and lung. MC calculations have been performed as well, to reveal possible errors in the measurements and/or possible inaccuracies in the interaction data used for the bone and lung substitute materials. Results show a good agreement between PSE calculated dose distributions and measurements. For all points the differences - in absolute dose - were generally well within 3% and 3 mm. However, the PSE model was found to be less accurate in large regions of low-density material and errors of up to 6% were found for the lung phantom. Results of the PB model show larger deviations, with differences of up to 6% and 6 mm and of up to 10% for the lung phantom; at shortened SSDs the dose was overestimated by up to 6%. The agreement between MC calculations and measurement was good. For the bone and the lung phantom maximum deviations of 4% and 3% were found, caused by uncertainties about the actual interaction data. In conclusion, using the phase space evolution model, absolute 3D dose distributions of 25 MeV electron beams can be calculated with sufficient accuracy in most cases. The accuracy is significantly better than for a pencil beam model. In regions of lung tissue, a Monte Carlo model yields more accurate results than the current implementation of the PSE model.

  15. Quantum-mechanical calculation of multiple electron removal and fragmentation cross sections in He+-H2O collisions

    Science.gov (United States)

    Murakami, Mitsuko; Kirchner, Tom; Horbatsch, Marko; Lüdde, Hans Jürgen

    2012-08-01

    Electron removal and fragmentation cross sections are calculated for He+(1s)-H2O collisions at impact energies from 20 keV/amu to several MeV/amu by using the nonperturbative basis generator method for ion-molecule collisions. Previous work for proton impact is extended to deal with the dressed projectile in the present case. The effects from the active projectile electron are taken into account by applying the same single-particle Hamiltonian to all electrons and by using the inclusive-probability formalism in the final-state analysis. Fragment-ion yields are evaluated from the single-, double-, and triple-electron removal cross sections, and the results are compared with the available experimental data. Very reasonable agreement is obtained for fragmentation caused by direct ionization, while some discrepancies remain in the capture and loss data.

  16. R-matrix calculation of differential cross sections for low-energy electron collisions with ground and electronically excited state O2 molecules

    CERN Document Server

    Tashiro, M; Tennyson, J; Tashiro, Motomichi; Morokuma, Keiji; Tennyson, Jonathan

    2006-01-01

    Differential cross sections for electron collisions with the O$_2$ molecule in its ground ${X}^{3}\\Sigma_g^-$ state, as well as excited ${a}^{1}\\Delta_g$ and ${b}^{1}\\Sigma_g^+$ states are calculated. As previously, the fixed-bond R-matrix method based on state-averaged complete active space SCF orbitals is employed. In additions to elastic scattering of electron with the O$_2$ ${X}^{3}\\Sigma_g^-$, ${a}^{1}\\Delta_g$ and ${b}^{1}\\Sigma_g^+$ states, electron impact excitation from the ${X}^{3}\\Sigma_g^-$ state to the ${a}^{1}\\Delta_g$ and ${b}^{1}\\Sigma_g^+$ states as well as '6 eV states' of ${c}^{1}\\Sigma_u^{-}$, ${A'}^{3}\\Delta_u$ and ${A}^{3}\\Sigma_u^{+}$ states is studied. Differential cross sections for excitation to the '6 eV states' have not been calculated previously. Electron impact excitation to the ${b}^{1}\\Sigma_g^+$ state from the metastable ${a}^{1}\\Delta_g$ state is also studied. For electron impact excitation from the O$_2$ ${X}^{3}\\Sigma_g^-$ state to the ${b}^{1}\\Sigma_g^+$ state, our results...

  17. Fan affinity laws from a collision model

    CERN Document Server

    Bhattacharjee, Shayak

    2012-01-01

    The performance of a fan is usually estimated from hydrodynamical considerations. The calculations are long and involved and the results are expressed in terms of three affinity laws. In this work we use kinetic theory to attack this problem. A hard sphere collision model is used, and subsequently a correction to account for the flow behaviour of air is incorporated. Our calculations prove the affinity laws and provide numerical estimates of the air delivery, thrust and drag on a rotating fan.

  18. An OpenCL-based Monte Carlo dose calculation engine (oclMC) for coupled photon-electron transport

    CERN Document Server

    Tian, Zhen; Folkerts, Michael; Qin, Nan; Jiang, Steve B; Jia, Xun

    2015-01-01

    Monte Carlo (MC) method has been recognized the most accurate dose calculation method for radiotherapy. However, its extremely long computation time impedes clinical applications. Recently, a lot of efforts have been made to realize fast MC dose calculation on GPUs. Nonetheless, most of the GPU-based MC dose engines were developed in NVidia CUDA environment. This limits the code portability to other platforms, hindering the introduction of GPU-based MC simulations to clinical practice. The objective of this paper is to develop a fast cross-platform MC dose engine oclMC using OpenCL environment for external beam photon and electron radiotherapy in MeV energy range. Coupled photon-electron MC simulation was implemented with analogue simulations for photon transports and a Class II condensed history scheme for electron transports. To test the accuracy and efficiency of our dose engine oclMC, we compared dose calculation results of oclMC and gDPM, our previously developed GPU-based MC code, for a 15 MeV electron ...

  19. Non-Equilibrium Green's Function Calculation for Electron Transport through Magnetic Tunnel Junction

    Directory of Open Access Journals (Sweden)

    Sara Nobakht

    2014-06-01

    Full Text Available In this paper non-equilibrium Green's function method –dependent electron transport through non magnetic layer (insulator has been studied in one dimension .electron transport in multi-layer (magnetic/non magnetic/ magneticlayers is studied as quantum .the result show increasing the binding strength of the electrical insulator transition probability density case , the electron density , broad levels of disruption increases. Broad band connection increases the levels of disruption to electrical insulation and show non- conductive insulating state to semiconductor stat and even conductor

  20. Electronic band structure and specific features of Sm{sub 2}NiMnO{sub 6} compound: DFT calculation

    Energy Technology Data Exchange (ETDEWEB)

    Reshak, A.H. [Institute of complex systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic); Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis (Malaysia); Azam, Sikander, E-mail: sikander.physicst@gmail.com [Institute of complex systems, FFPW, CENAKVA, University of South Bohemia in CB, Nove Hrady 37333 (Czech Republic)

    2013-09-15

    The band structure, density of states, electronic charge density, Fermi surface and optical properties of Sm{sub 2}NiMnO{sub 6} compound have been investigated with the support of density functional theory (DFT). The atomic positions of Sm{sub 2}NiMnO{sub 6} compound were optimized by minimizing the forces acting on the atoms, using the full potential linear augmented plane wave method. We employed the local density approximation (LDA), generalized gradient approximation (GGA) and Engel–Vosko GGA (EVGGA) to treat the exchange correlation potential by solving Kohn–Sham equations. The calculation shows that the compound is metallic with strong hybridization near the Fermi energy level (E{sub F}). The calculated density of states at the E{sub F} is about 21.60, 24.52 and 26.21 states/eV, and the bare linear low-temperature electronic specific heat coefficient (γ) is found to be 3.74, 4.25 and 4.54 mJ/mol K{sup 2} for EVGGA, GGA and LDA, respectively. The Fermi surface is composed of two sheets. The bonding features of the compounds are analyzed using the electronic charge density in the (011) crystallographic plane. The dispersion of the optical constants was calculated and discussed. - Highlights: • The compound is metallic with strong hybridization near the Fermi energy. • The density of states at the Fermi energy is calculated. • The bare linear low-temperature electronic specific heat coefficient is obtained. • Fermi surface is composed of two sheets. • The bonding features are analyzed using the electronic charge density.

  1. On affine rigidity

    Directory of Open Access Journals (Sweden)

    Steven J. Gortler

    2013-12-01

    Full Text Available We study the properties of affine rigidity of a hypergraph and prove a variety of fundamental results. First, we show that affine rigidity is a generic property (i.e., depends only on the hypergraph, not the particular embedding. Then we prove that a graph is generically neighborhood affinely rigid in d-dimensional space if it is (d+1-vertex-connected. We also show neighborhood affine rigidity of a graph implies universal rigidity of its squared graph.  Our results, and affine rigidity more generally, have natural applications in point registration and localization, as well as connections to manifold learning.

  2. Quantum calculation of the Vavilov-Cherenkov radiation by twisted electrons

    Science.gov (United States)

    Ivanov, I. P.; Serbo, V. G.; Zaytsev, V. A.

    2016-05-01

    We present a detailed quantum electrodynamical description of Vavilov-Cherenkov radiation emitted by a relativistic twisted electron in the transparent medium. Simple expressions for the spectral and spectral-angular distributions as well as for the polarization properties of the emitted radiation are obtained. Unlike the plane-wave case, the twisted electron produces radiation within the annular angular region, with enhancement towards its boundaries. Additionally, the emitted photons can have linear polarization not only in the scattering plane but also in the orthogonal direction. We find that the Vavilov-Cherenkov radiation emitted by an electron in a superposition of two vortex states exhibits a strong azimuthal asymmetry. Thus, the Vavilov-Cherenkov radiation offers itself as a convenient diagnostic tool of such electrons and complements the traditional microscopic imaging.

  3. Quantum calculation of the Vavilov-Cherenkov radiation by twisted electrons

    CERN Document Server

    Ivanov, I P; Zaytsev, V A

    2016-01-01

    We present the detailed quantum electrodynamical description of Vavilov-Cherenkov radiation emitted by a relativistic twisted electron in the transparent medium. Simple expressions for the spectral and spectral-angular distributions as well as for the polarization properties of the emitted radiation are obtained. Unlike the plane-wave case, the twisted electron produces radiation within the annular angular region, with enhancement towards its boundaries. Additionally, the emitted photons can have linear polarization not only in the scattering plane but also in the orthogonal direction. We find that the Vavilov-Cherenkov radiation emitted by an electron in a superposition of two vortex states exhibits a strong azimuthal asymmetry. Thus, the Vavilov-Cherenkov radiation offers itself as a convenient diagnostic tool of such electrons and complements the traditional microscopic imaging.

  4. QED shift calculations in relativistic many-electron atoms and ions

    CERN Document Server

    Tupitsyn, I I; Safronova, M S; Shabaev, V M; Dzuba, V A

    2016-01-01

    We incorporated quantum electrodynamics (QED) corrections into the broadly-applicable high-precision relativistic method that combines configuration interaction (CI) and linearized coupled-cluster approaches. With the addition of the QED, this CI+all-order method allows one to accurately predict properties of heavy ions of particular interest to the design of precision atomic clocks and tests of fundamental physics. To evaluate the accuracy of the QED contributions and test various QED models, we incorporated four different one-electron QED potentials. We demonstrated that all of them give consistent and reliable results. For the strongly bound electrons (i.e. inner electrons of heavy atoms, or valence electrons in highly-charged ions), the nonlocal potentials are more accurate, than the local one. Results are presented for cases of particular experimental interest.

  5. Electronic states of Myricetin. UV-Vis polarization spectroscopy and quantum chemical calculations

    Science.gov (United States)

    Vojta, Danijela; Karlsen, Eva Marie; Spanget-Larsen, Jens

    2017-02-01

    Myricetin (3,3‧,4‧,5,5‧,7‧-hexahydroxyflavone) was investigated by linear dichroism spectroscopy on molecular samples partially aligned in stretched poly(vinyl alcohol) (PVA). At least five electronic transitions in the range 40,000-20,000 cm- 1 were characterized with respect to their wavenumbers, relative intensities, and transition moment directions. The observed bands were assigned to electronic transitions predicted with TD-B3LYP/6-31 + G(d,p).

  6. Rotational Isomeric State Model of Poly(vinylidene chloride) Based Upon ab Initio Electronic Structure Calculations

    Institute of Scientific and Technical Information of China (English)

    ZHANG Zhi-jie; LIU Yu-hua; L(U) Zhong-yuan; LI Ze-sheng

    2009-01-01

    The rotational isomeric state(RIS) model was constructed for poly(vinylidene chloride)(PVDC) based on quantum chemistry calculations. The statistical weighted parameters were obtained from RIS representations and ab initio energies of conformers for model molecules 2,2,4,4-tetrachloropentane(TCP) and 2,2,4,4,6, 6-hexachlorohep-tane(HCH). By employing the RIS method, the characteristic ratio C∞ was calculated for PVDC. The calculated cha-racteristic ratio for PVDC is in good agreement with experiment result. Additionally, we studied the influence of the statistical weighted parameters on C∞ by calculating δC∞/δlnw. According to the values of δC∞/δlnw, the effects of second-order Cl-CH2 pentane type interaction and Cl-Cl long range interaction on C∞ were found to be important. In contrast, first-order interaction is unimportant.

  7. Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB

    CERN Document Server

    Rüger, Robert; Lu, You; Frenzel, Johannes; Heine, Thomas; Visscher, Lucas

    2014-01-01

    During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small and medium-sized molecules. At the heart of these methods is the solution of an eigenvalue equation in the space of single-orbital transitions, whose quickly increasing number makes such calculations costly if not infeasible for larger molecules. This is especially true for time-dependent density functional tight binding (TD-DFTB), where the evaluation of the matrix elements is sufficiently cheap so that relatively large systems can be studied. We propose to do an oscillator strength based truncation of the single-orbital transition space to reduce the computational effort of TD-DFTB based absorption spectra calculations. We show that even a sizeable truncation does not destroy the principal features of the absorption spectrum, while naturally avoiding the unnecessary calculation of excitations with small oscillator strengths. We argue that the re...

  8. Electronic structures and magnetism for carbon doped CdSe: Modified Becke-Johnson density functional calculations

    Science.gov (United States)

    Fan, S. W.; Song, T.; Huang, X. N.; Yang, L.; Ding, L. J.; Pan, L. Q.

    2016-09-01

    Utilizing the full potential linearized augment plane wave method, the electronic structures and magnetism for carbon doped CdSe are investigated. Calculations show carbon substituting selenium could induce CdSe to be a diluted magnetic semiconductor. Single carbon dopant could induce 2.00 μB magnetic moment. Electronic structures show the long-range ferromagnetic coupling mainly originates from the p-d exchange-like p-p coupling interaction. Positive chemical pair interactions indicate carbon dopants would form homogeneous distribution in CdSe host. The formation energy implies the non-equilibrium fabricated technology is necessary during the samples fabricated.

  9. Electronic structure calculations for PrFe4P12 filled skutterudite using Extended Huckel tight-binding method

    CERN Document Server

    Galvan, D H

    2003-01-01

    To get insight into the electronic properties of PrFe4P12 skutterudite, band electronic structure calculations, Total and Projected Density of States, Crystal Orbital Overlap Population and Mulliken Population Analysis were performed. The energy bands yield a semi metallic behavior with a direct gap (at gamma) of 0.02 eV. Total and Projected Density of States provided information of the contribution from each orbital of each atom to the total Density of States. Moreover, the bonding strength between some atoms within the unit cell was obtained. Mulliken Population analysis suggests ionic behavior for this compound.

  10. Accuracy of pencil-beam redefinition algorithm dose calculations in patient-like cylindrical phantoms for bolus electron conformal therapy

    Energy Technology Data Exchange (ETDEWEB)

    Carver, Robert L.; Hogstrom, Kenneth R. [Mary Bird Perkins Cancer Center, 4950 Essen Lane, Baton Rouge, Louisiana 70809 (United States); Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States); Chu, Connel; Fields, Robert S. [Mary Bird Perkins Cancer Center, 4950 Essen Lane, Baton Rouge, Louisiana 70809 (United States); Sprunger, Conrad P. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803 (United States)

    2013-07-15

    Purpose: The purpose of this study was to document the improved accuracy of the pencil beam redefinition algorithm (PBRA) compared to the pencil beam algorithm (PBA) for bolus electron conformal therapy using cylindrical patient phantoms based on patient computed tomography (CT) scans of retromolar trigone and nose cancer.Methods: PBRA and PBA electron dose calculations were compared with measured dose in retromolar trigone and nose phantoms both with and without bolus. For the bolus treatment plans, a radiation oncologist outlined a planning target volume (PTV) on the central axis slice of the CT scan for each phantom. A bolus was designed using the planning.decimal{sup Registered-Sign} (p.d) software (.decimal, Inc., Sanford, FL) to conform the 90% dose line to the distal surface of the PTV. Dose measurements were taken with thermoluminescent dosimeters placed into predrilled holes. The Pinnacle{sup 3} (Philips Healthcare, Andover, MD) treatment planning system was used to calculate PBA dose distributions. The PBRA dose distributions were calculated with an in-house C++ program. In order to accurately account for the phantom materials a table correlating CT number to relative electron stopping and scattering powers was compiled and used for both PBA and PBRA dose calculations. Accuracy was determined by comparing differences in measured and calculated dose, as well as distance to agreement for each measurement point.Results: The measured doses had an average precision of 0.9%. For the retromolar trigone phantom, the PBRA dose calculations had an average {+-}1{sigma} dose difference (calculated - measured) of -0.65%{+-} 1.62% without the bolus and -0.20%{+-} 1.54% with the bolus. The PBA dose calculation had an average dose difference of 0.19%{+-} 3.27% without the bolus and -0.05%{+-} 3.14% with the bolus. For the nose phantom, the PBRA dose calculations had an average dose difference of 0.50%{+-} 3.06% without bolus and -0.18%{+-} 1.22% with the bolus. The PBA

  11. Electronic structure and metallization of cubic GdH3 under pressure: Ab initio many-body GW calculations

    Science.gov (United States)

    Kong, Bo; Zhang, Yachao

    2016-07-01

    The electronic structures of the cubic GdH3 are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G0W0 calculations give a fundamental band gap of 1.72 eV, while GGA+ GW0 or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn-Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH3 can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G0W0 calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW0 and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G0W0 calculations in the 4f-core case is the closest to the real result. By G0W0 calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH3 occurs around 40 GPa, which might be a satisfied prediction.

  12. Electronic structure and optical properties of Nb-doped Sr2TiO4 by density function theory calculation

    Institute of Scientific and Technical Information of China (English)

    Yun Jiang-Ni; Zhang Zhi-Yong

    2009-01-01

    This paper investigates the effect of Nb doping on the electronic structure and optical properties of by the first-principles calculation of plane wave ultra-soft pseudo-potential based on density functional theory (DFT).The calculated results reveal that due to the electron doping, the Fermi level shifts into conduction bands(CBs) for Sr2NbxTi1-xO4 with x = 0.125 and the system shows n-type degenerate semiconductor features. Sr2TiO4 exhibits optical anisotropy in its main crystal axes, and the c-axis shows the most suitable crystal growth direction for obtaining a wide transparent region. The optical transmittance is higher than 90% in the visible range for Sr2Nb0.125Ti0.875O4.

  13. Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Song, T., E-mail: songting_lzjtu@yeah.net [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Ma, Q. [School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou 730050 (China); Sun, X.W., E-mail: xsun@carnegiescience.edu [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Geophysical Laboratory, Carnegie Institution of Washington, Washington, DC 20015 (United States); Liu, Z.J., E-mail: liuzj_lzcu@163.com [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China); Department of Physics, Lanzhou City University, Lanzhou 730070 (China); Fu, Z.J. [School of Electrical and Electronic Engineering, Chongqing University of Arts and Sciences, Chongqing 402160 (China); Wei, X.P.; Wang, T.; Tian, J.H. [School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070 (China)

    2016-09-07

    The phase transition, electronic band structure, and equation of state (EOS) of cubic TcN are investigated by first-principles pseudopotential method based on density-functional theory. The calculated enthalpies show that TcN has a transformation between zincblende and rocksalt phases and the pressure determined by the relative enthalpy is 32 GPa. The calculated band structure indicates the metallic feature and it might make cubic TcN a better candidate for hard materials. Particular attention is paid to the predictions of volume, bulk modulus and its pressure derivative which play a central role in the formulation of approximate EOSs using the quasi-harmonic Debye model. - Highlights: • The phase transition pressure and electronic band structure for cubic TcN are determined. • Particular attention is paid to investigate the equation of state parameters for cubic TcN. • The thermodynamic properties up to 80 GPa and 3000 K are successfully predicted.

  14. Calculated and experimental low-loss electron energy loss spectra of dislocations in diamond and GaN

    CERN Document Server

    Jones, R; Gutiérrez-Sosa, A; Bangert, U; Heggie, M I; Blumenau, A T; Frauenheim, T; Briddon, P R

    2002-01-01

    First-principles calculations of electron energy loss (EEL) spectra for bulk GaN and diamond are compared with experimental spectra acquired with a scanning tunnelling electron microscope offering ultra-high-energy resolution in low-loss energy spectroscopy. The theoretical bulk low-loss EEL spectra, in the E sub g to 10 eV range, are in good agreement with experimental data. Spatially resolved spectra from dislocated regions in both materials are distinct from bulk spectra. The main effects are, however, confined to energy losses lying above the band edge. The calculated spectra for low-energy dislocations in diamond are consistent with the experimental observations, but difficulties remain in understanding the spectra of threading dislocations in GaN.

  15. Development of an X-ray installation for the study of secondary electrons: preliminary measurements and calculations

    Energy Technology Data Exchange (ETDEWEB)

    Baguena, A.; Shaw, M.; Williart, A. [Universidad Nacional de Educacion a Distancia, Dpto. Fisica de los Materiales, Madrid (Spain); Baguena, A. [Consejo de Seguridad Nuclear, Madrid (Spain); Garcia, G. [Instituto de Matematicas y Fisica Fundamental, Consejo Superior de Investigaciones Cientificas, Madrid (Spain)

    2006-07-01

    We describe the calculations and preliminary measures made for the installation of a X-ray generator tube. This device is going to be used for the secondary electron production from photonic primary radiation of up to 125 keV. With this experimental system, we will study the energetic and space distribution of produced secondary electrons by obtaining its spectrum of energies and its angular distribution. This method of measurement is going to be applied in different targets of radiological, environmental and biological interest. Calculations in the present article include: theoretical yield of X-rays production of the designed equipment, necessary shielding for the radiological safety of the installation staff, and an estimated dose due to their use. Characteristics of the installation and the equipment are described with this purpose. (author)

  16. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ferreira da Silva, F.; Lange, E. [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Limão-Vieira, P., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Jones, N. C.; Hoffmann, S. V. [ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade, DK-8000 Århus C (Denmark); Hubin-Franskin, M.-J.; Delwiche, J. [Départment de Chimie, Institut de Chimie-Bât. B6C, Université de Liège, B-4000 Liège 1 (Belgium); Brunger, M. J., E-mail: plimaovieira@fct.unl.pt, E-mail: michael.brunger@flinders.edu.au, E-mail: maplima@ifi.unicamp.br [School of Chemical and Physical Sciences, Flinders University, GPO Box 2100, Adelaide, South Australia 5001 (Australia); Institute of Mathematical Sciences, University of Malaya, 50603 Kuala Lumpur (Malaysia); and others

    2015-10-14

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5–10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  17. Electronic structure of UO2.12 calculated in the coherent potential approximation taking into account strong electron correlations and spin-orbit coupling

    Science.gov (United States)

    Korotin, M. A.; Pchelkina, Z. V.; Skorikov, N. A.; Efremov, A. V.; Anisimov, V. I.

    2016-07-01

    Based on the coherent potential approximation, the method of calculating the electronic structure of nonstoichiometric and hyperstoichiometric compounds with strong electron correlations and spin-orbit coupling has been developed. This method can be used to study both substitutional and interstitial impurities, which is demonstrated based on the example of the hyperstoichiometric UO2.12 compound. The influence of the coherent potential on the electronic structure of compounds has been shown for the nonstoichiometric UO1.87 containing vacancies in the oxygen sublattice as substitutional impurities, for stoichiometric UO2 containing vacancies in the oxygen sublattice and oxygen as an interstitial impurity, and for hyperstoichiometric UO2.12 with excess oxygen also as interstitial impurity. In the model of the uniform distribution of impurities, which forms the basis of the coherent potential approximation, the energy spectrum of UO2.12 has a metal-like character.

  18. Electronic excitation of furfural as probed by high-resolution vacuum ultraviolet spectroscopy, electron energy loss spectroscopy, and ab initio calculations

    Science.gov (United States)

    Ferreira da Silva, F.; Lange, E.; Limão-Vieira, P.; Jones, N. C.; Hoffmann, S. V.; Hubin-Franskin, M.-J.; Delwiche, J.; Brunger, M. J.; Neves, R. F. C.; Lopes, M. C. A.; de Oliveira, E. M.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Blanco, F.; García, G.; Lima, M. A. P.; Jones, D. B.

    2015-10-01

    The electronic spectroscopy of isolated furfural (2-furaldehyde) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 3.5-10.8 eV energy-range, with absolute cross section measurements derived. Electron energy loss spectra are also measured over a range of kinematical conditions. Those energy loss spectra are used to derive differential cross sections and in turn generalised oscillator strengths. These experiments are supported by ab initio calculations in order to assign the excited states of the neutral molecule. The good agreement between the theoretical results and the measurements allows us to provide the first quantitative assignment of the electronic state spectroscopy of furfural over an extended energy range.

  19. Calculating the X-Ray Fluorescence from the Planet Mercury Due to High-Energy Electrons

    Science.gov (United States)

    Burbine, T. H.; Trombka, J. I.; Bergstrom, P. M., Jr.; Christon, S. P.

    2005-01-01

    The least-studied terrestrial planet is Mercury due to its proximity to the Sun, which makes telescopic observations and spacecraft encounters difficult. Our lack of knowledge about Mercury should change in the near future due to the recent launching of MESSENGER, a Mercury orbiter. Another mission (BepiColombo) is currently being planned. The x-ray spectrometer on MESSENGER (and planned for BepiColombo) can characterize the elemental composition of a planetary surface by measuring emitted fluorescent x-rays. If electrons are ejected from an atom s inner shell by interaction with energetic particles such as photons, electrons, or ions, electrons from an outer shell can transfer to the inner shell. Characteristic x-rays are then emitted with energies that are the difference between the binding energy of the ion in its excited state and that of the ion in its ground state. Because each element has a unique set of energy levels, each element emits x-rays at a unique set of energies. Electrons and ions usually do not have the needed flux at high energies to cause significant x-ray fluorescence on most planetary bodies. This is not the case for Mercury where high-energy particles were detected during the Mariner 10 flybys. Mercury has an intrinsic magnetic field that deflects the solar wind, resulting in a bow shock in the solar wind and a magnetospheric cavity. Electrons and ions accelerated in the magnetosphere tend to follow its magnetic field lines and can impact the surface on Mercury s dark side Modeling has been done to determine if x-ray fluorescence resulting from the impact of high-energy electrons accelerated in Mercury's magnetosphere can be detected by MESSENGER. Our goal is to understand how much bulk chemical information can be obtained from x-ray fluorescence measurements on the dark side of Mercury.

  20. The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra

    Science.gov (United States)

    Shcherbin, Dmitry; Ruud, Kenneth

    2008-06-01

    We explore different parametrizations of the Coulomb-attenuated method B3LYP functional (CAM-B3LYP) for the calculation of circular dichroism spectra. In order to assess the performance of the different parametrizations, the calculated results are compared with high-level coupled-cluster calculations at the CC2 and CCSD levels of theory. We demonstrate that it is not possible to directly obtain good results both for the excitation energies and the rotational strengths simultaneously for any of the parametrizations of the CAM-B3LYP functional that we have tested. However, using the lowest excited state as a reference instead of the ground state—that is, shifting uniformly all excitation energies—leads to one parametrization which performs better than the others and thus can be recommended for studies of circular dichroism using the CAM-B3LYP functional.

  1. The use of Coulomb-attenuated methods for the calculation of electronic circular dichroism spectra

    Energy Technology Data Exchange (ETDEWEB)

    Shcherbin, Dmitry [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromso, N-9037 Tromso (Norway); Ruud, Kenneth [Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromso, N-9037 Tromso (Norway)], E-mail: kenneth.ruud@chem.uit.no

    2008-06-16

    We explore different parametrizations of the Coulomb-attenuated method B3LYP functional (CAM-B3LYP) for the calculation of circular dichroism spectra. In order to assess the performance of the different parametrizations, the calculated results are compared with high-level coupled-cluster calculations at the CC2 and CCSD levels of theory. We demonstrate that it is not possible to directly obtain good results both for the excitation energies and the rotational strengths simultaneously for any of the parametrizations of the CAM-B3LYP functional that we have tested. However, using the lowest excited state as a reference instead of the ground state-that is, shifting uniformly all excitation energies-leads to one parametrization which performs better than the others and thus can be recommended for studies of circular dichroism using the CAM-B3LYP functional.

  2. Calculation of thermodynamic, electronic, and optical properties of monoclinic Mg2NiH4

    Energy Technology Data Exchange (ETDEWEB)

    Myers, W.R.; Richardson, T.J.; Rubin, M.D.; Wang, L-W.

    2001-10-01

    Ab initio total-energy density functional theory is used to investigate the low temperature (LT) monoclinic form of Mg2NiH4. The calculated minimum energy geometry of LT Mg2NiH4 is close to that determined from neutron diffraction data, and the NiH4 complex is close to a regular tetrahedron. The enthalpies of the phase change to high temperature (HT) pseudo-cubic Mg2NiH4 and of hydrogen absorption by Mg2Ni are calculated and compared with experimental values. LT Mg2NiH4 is found to be a semiconductor with an indirect band gap of 1.4 eV. The optical dielectric function of LT Mg2NiH4 differs somewhat from that of the HT phase. A calculated thin film transmittance spectrum is consistent with an experimental spectrum.

  3. Electron impact excitation collision strengths for neon-like Ni XIX calculated using the relativistic R-matrix method

    Indian Academy of Sciences (India)

    K M Aggarwal; F P Keenan

    2006-09-01

    In a recent paper [Pramana - J. Phys. 64, 129 (2005)] results have been presented for electron impact excitation collision strengths for transitions among the fine-structure levels of the 2s22p6 and 2s22p53s configurations of Ni XIX. In this paper we demonstrate through an independent calculation with the relativistic -matrix code that those results are unreliable and the conclusions drawn are invalid.

  4. The effects of magnetic annealing of transition metal alloys deduced from ab initio electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Razee, S.S.A.; Staunton, J.B. [Department of Physics, University of Warwick, Coventry (United Kingdom); Ginatempo, B.; Bruno, E. [Dipartimento di Fisica and Unita INFM, Universita di Messina, Messina (Italy); Pinski, F.J. [Department of Physics, University of Cincinnati, OH (United States)

    2001-09-24

    A theory is presented for describing the effects of annealing magnetic alloys in magnetic fields. It has an ab initio spin-polarized relativistic Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) electronic structure basis and uses the framework of concentration waves. Alloys which would otherwise be soft magnets are found experimentally to develop directional chemical order and significant uniaxial anisotropy when annealed in magnetic fields. Our approach is able to provide a quantitative description of these effects together with the underlying electronic mechanisms. We describe applications to the soft magnetic alloys permalloy and FeCo. (author)

  5. Curie temperatures of dilute magnetic semiconductors from LDA+U electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sato, K. [ISIR, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan)]. E-mail: ksato@cmp.sanken.osaka-u.ac.jp; Dederichs, P.H. [IFF, Forschungszentrum Juelich, D-52425 Juelich (Germany); Katayama-Yoshida, H. [ISIR, Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan)

    2006-04-01

    The magnetic properties of dilute magnetic semiconductors (DMS) are calculated by using the local density approximation +U(LDA+U) method. In the LDA+U, occupied d-states in (Ga, Mn)As are predicted at lower energy than in the LDA and p-d exchange interaction explains calculated concentration dependence of Curie temperature very well. In (Ga, Mn)N, unoccupied d states are predicted at higher energy by LDA+U, resulting in higher Curie temperatures than in LDA at high concentrations due to the suppression of the anti-ferromagnetic super-exchange interaction.

  6. Valence electron structure of the(ZrTi)B2 solid solutions calculated by the three models

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The Zr-rich(Zr0.8Ti0.2)B2 and the Ti-rich(Ti0.8Zr0.2)B2 solid solutions are formed when TiB2 and ZrB2 are hot-pressed.To forecast the properties of the two solid solutions,their valence electron structure was analyzed based on the empirical electron theory(EET) of solids and molecules.We used three different models,the average atom model,the average cell model and the real cell model,and compared with the calculation results from the three models.In the real cell model,the lattice constants of the solid solu-tions were supposed to be changed or unchanged.The results showed that different models could only result in slight change in the hybridization levels of the metal atoms in the two solid solutions and little difference between the calculation values.However,they can not change the variant trend of the va-lence electron structure nor the properties of the solid solutions.Thus,the three models and the methods are appropriate and the calculation results are reasonable and consistent.

  7. Valence electron structure of the (ZrTi)B2 solid solutions calculated by the three models

    Institute of Scientific and Technical Information of China (English)

    LI JinPing; HAN JieCai; MENG SongHe; WANG BaoLin

    2009-01-01

    The Zr-rich (Zr0.8Ti0.2)B2 and the Ti-rich Zr0.8Ti0.2)B2 solid solutions are formed when TiB2 and ZrB2 are hot-pressed. To forecast the properties of the two solid solutions, their valence electron structure was analyzed based on the empirical electron theory (EET) of solids and molecules. We used three differen tmodels, the average atom model, the average cell model and the real cell model, and compared with the calculation results from the three models. In the real cell model, the lattice constants of the solid solu-tions were supposed to be changed or unchanged. The results showed that different models could only result in slight change in the hybridization levels of the metal atoms in the two solid solutions and little difference between the calculation values. However, they can not change the variant trend of the va-lence electron structure nor the properties of the solid solutions. Thus, the three models and the methods are appropriate and the calculation results are reasonable and consistent.

  8. The calculation of coronal magnetic field and density of nonthermal electrons in the 2003 October 27 microwave burst

    Institute of Scientific and Technical Information of China (English)

    Guang-Li Huang; Jian-Ping Li; Qi-Wu Song

    2013-01-01

    Based on Dulk and Marsh's approximate theory about nonthermal gyrosynchrotron radiation,one simple impulsive microwave burst with a loop-like structure is selected for radio diagnostics of the coronal magnetic field and column density of nonthermal electrons,which are calculated from the brightness temperature,polarization degree,and spectral index,as well as the turnover frequency,observed by using the Nobeyama Radioheliograph and the Nobeyama Radio Polarimeters,respectively.Very strong variations (up to one or two orders of magnitude) of the calculated transverse and longitudinal magnetic fields with respect to the line-of-sight,as well as the calculated electron column density,appear in the looptop and footpoint sources during the burst.The absolute magnitude and varied range of the transverse magnetic field are evidently larger than those of the longitudinal magnetic field.The time evolution of the transverse magnetic field is always anti-correlated with that of the longitudinal magnetic field,but positively correlated with that of the electron column density.These results strongly support the idea that quantifying the energy released in a flare depends on a reconstruction of the coronal magnetic field,especially for the transverse magnetic field,and they are basically consistent with the recent theoretical and observational studies on the photospheric magnetic field in solar flares.

  9. Level-resolved R-matrix calculations for the electron-impact excitation of Ne3+ and Ne6+

    Science.gov (United States)

    Ludlow, J. A.; Lee, T. G.; Ballance, C. P.; Loch, S. D.; Pindzola, M. S.

    2011-08-01

    Large-scale R-matrix calculations are carried out for the electron-impact excitation of Ne3+ and Ne6+. For Ne3+, a 581-LSJ-level R-matrix intermediate coupling frame transformation calculation is made for excitations up to the n=4 shell. For some transitions, large effective collision strength differences are found with current 23-jKJ-level Breit-Pauli R-matrix and earlier 22-LSJ-level R-matrix jj omega (JAJOM) calculations. For Ne6+, a 171-jKJ-level Breit-Pauli R-matrix calculation is made for excitations up to the n=5 shell. For some transitions, large effective collision strength differences are found with current 46-jKJ-level Breit-Pauli R-matrix and earlier 46-LSJ-level R-matrix JAJOM calculations. Together with existing R-matrix calculations for other ion stages, high-quality excitation data are now available for astrophysical and laboratory plasma modeling along the entire Ne isonuclear sequence.

  10. CALCULATION-EXPERIMENTAL METHOD OF RESEARCH IN A METALLIC CONDUCTOR WITH THE PULSE CURRENT OF ELECTRONIC WAVEPACKAGES AND DE BROGLIE ELECTRONIC HALF-WAVES

    Directory of Open Access Journals (Sweden)

    M. I. Baranov

    2016-12-01

    Full Text Available Purpose. Development of calculation-experimental method for a discovery and study of electronic wavepackages (EWP and of de Broglie electronic half-waves in a metallic conductor with the pulse axial-flow current of high density. Methodology. Theoretical bases of the electrical engineering, bases of quantum physics, electrophysics bases of technique of high voltage and large pulsecurrents, and also bases of technique of measuring of permanent and variable electric value. Results. On the basis of generalization of results of research of features of the longitudinal wave periodic distributing of negatively charged transmitters of electric current of conductivity in the thin round continuous zincked steel wire offered and approved in the conditions of high-voltage laboratory method for a discovery and direct determination in him of geometrical parameters of «hot» and «cold» longitudinal areas quantized periodic longitudinal EWP and accordingly the mediated determination of values of the quantized lengths formative their de Broglie electronic half-waves. It is shown that results of close quantum mechanical calculations of EWP and quantized lengths λenz/2 of longitudinal de Broglie half-waves for the probed wire long l0 well comport with the results of the executed high temperature experiments on the powerful high-voltage generator of homopolar large pulse current of millisecond duration. Originality. First calculation-experimental a way the important for the theory of electricity fact of existence is set in a round metallic explorer with the impulsive axial-flow current of the quantized coherent de Broglie electronic half-waves, amplitudes of which at the quantum number of n=1,3,9 correspond the middles of «hot» longitudinal areas of EWP. Calculation quantum mechanical correlation of type of λenz/2=l0/n got experimental confirmation, in obedience to which on length of l0 conductor the integer of quantized electronic half-waves is always laid

  11. Design and performance characterization of electronic structure calculations on massively parallel supercomputers

    DEFF Research Database (Denmark)

    Romero, N. A.; Glinsvad, Christian; Larsen, Ask Hjorth

    2013-01-01

    Density function theory (DFT) is the most widely employed electronic structure method because of its favorable scaling with system size and accuracy for a broad range of molecular and condensed-phase systems. The advent of massively parallel supercomputers has enhanced the scientific community's ...

  12. Calculation of the electron two slit experiment using a quantum mechanical variational principle

    Energy Technology Data Exchange (ETDEWEB)

    Harrison, Alan K. [Los Alamos National Laboratory

    2012-04-17

    A nonlocal relativistic variational principle (VP) has recently been proposed as an alternative to the Dirac wave equation of standard quantum mechanics. We apply that principle to the electron two-slit experiment. The detection system is modelled as a screen made of atoms, any one of which can be excited by the incident electron, but we avoid restricting the detection mechanism further. The VP is shown to predict that, at the time the electron reaches the screen, its wavefunction will be localized to the neighborhood of a single atom, resulting in a position-type measurement. In an ensemble of such experiments ('identically prepared' except that the initial phase of the wavefunction - the hidden variable in the VP formulation - is sampled over the expected uniform distribution), the distribution of measured positions will reproduce the interference pattern predicted by the Dirac equation. We also demonstrate that with a detection system designed fundamentally to detect the electron's transverse wavelength rather than its position, the VP predicts that one such mode will be detected, that is, a wavelength measurement will result. Finally, it is shown that these results are unchanged in the 'delayed choice' variant of the experiment.

  13. A Detailed Derivation of Gaussian Orbital-Based Matrix Elements in Electron Structure Calculations

    Science.gov (United States)

    Petersson, T.; Hellsing, B.

    2010-01-01

    A detailed derivation of analytic solutions is presented for overlap, kinetic, nuclear attraction and electron repulsion integrals involving Cartesian Gaussian-type orbitals. It is demonstrated how s-type orbitals can be used to evaluate integrals with higher angular momentum via the properties of Hermite polynomials and differentiation with…

  14. Electronic transport properties of fullerene functionalized carbon nanotubes: Ab initio and tight-binding calculations

    DEFF Research Database (Denmark)

    Fürst, Joachim Alexander; Hashemi, J.; Markussen, Troels;

    2009-01-01

    Fullerene functionalized carbon nanotubes-NanoBuds-form a novel class of hybrid carbon materials, which possesses many advantageous properties as compared to the pristine components. Here, we report a theoretical study of the electronic transport properties of these compounds. We use both ab init...

  15. Calculation of inelastic scattering processes of relativistic electrons in oriented crystals

    Energy Technology Data Exchange (ETDEWEB)

    Hinderks, Dieter; Kohl, Helmut

    2015-04-15

    The inelastic scattering of electrons in oriented crystals has been used to determine the positions of atoms within a crystal, to obtain site-dependent electron energy loss spectra and, more recently, to obtain an energy loss signal corresponding to the circular dichroism in X-ray absorption spectroscopy. The theoretical approaches currently used for the description of these processes are based on the nonrelativistic Schrödinger equation. Nowadays many experiments, however, are conducted with incident energies of 200 or 300 keV. Therefore it is indispensable to use a relativistic description for such processes based on the Dirac equation. Using the Coulomb gauge it is shown, that the fully relativistic cross sections for plane wave scattering are given by the modulus square of a sum of two terms: one describing the electrostatic interactions similar to the nonrelativistic theory plus one additional term describing the interaction of the specimen with the magnetic field produced by the incident electron. In crystals both terms can interfere leading to large deviations from nonrelativistic theory. - Highlights: • Inelastic scattering of relativistic electrons in oriented crystals is described. • We have derived equations for relativistic Bloch waves. • Strong deviations from nonrelativistic theory have been demonstrated.

  16. Krylov subspace method for evaluating the self-energy matrices in electron transport calculations

    DEFF Research Database (Denmark)

    Sørensen, Hans Henrik Brandenborg; Hansen, Per Christian; Petersen, D. E.;

    2008-01-01

    We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...

  17. On the modified Born calculation for the electron-hydrogen ionization collision

    Energy Technology Data Exchange (ETDEWEB)

    Mukherjee, K.K. (Jawahar Navodaya Vidyalaya, Tripura (India)); Choudhury, K.B. (Jadavpur Univ., Calcutta (India). Dept. of Physics); Mazumdar, P.S.; Brajamani, S. (Manipur Univ. (India). Dept. of Physics)

    1991-08-28

    A critical appraisal of the modified Born approach recently proposed by J N Das and P K Bhattacharyya (1990 J. Phys. B. At. Mol. Opt. Phys. 23L 145) to evaluate the triple differential cross sections for the electron impact ionization of atomic hydrogen has been made. (author).

  18. Electron and Ion Conductivity Calculations using the Model of Lee and More

    Energy Technology Data Exchange (ETDEWEB)

    Hayes, John C. [Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

    2016-09-30

    The following notes describe the ARES implementation of the inverse of the electron conduction coefficient, using the model of Lee and More, Physics of Fluids 27, page 1273, 1984. An addendum describing the modifications for analogous ion conduction coeffiecient appears at the bottom.

  19. Contribution of interlayer hybridization to the electronic structure in iron pnictides: a study of EELS and first-principles calculations.

    Science.gov (United States)

    Ma, Chao; Yang, Huaixin; Tian, Huanfang; Shi, Honglong; Wang, Zhiwei; Li, Jianqi

    2013-03-20

    Using electron energy loss spectroscopy (EELS) measurements and first-principles electronic structure calculations, the significant interlayer hybridization between the insulating layers (ReO or Ba) and the conducting FeAs layers was investigated in the layered iron pnictides, which is quite different from the case in the cuprate superconductors. This interlayer hybridization would result in an increase in the bandwidth near the Fermi level and interorbital charge transfer in the Fe 3d orbitals, which subsequently leads to a decrease in the Fe local moment and the modification of the Fermi surface topology. Therefore, a three-dimensional character of the electronic structure due to the interlayer hybridization is expected, as observed in previous experiments. These findings indicate that reduced dimensionality is no longer a necessary condition in the search for high-T(c) superconductors in iron pnictides.

  20. Electronic states in spherical GaN nanocrystals embedded in various dielectric matrices: The k ⋅ p-calculations

    Directory of Open Access Journals (Sweden)

    A. A. Konakov

    2016-01-01

    Full Text Available Using the envelope-function approximation, the single-particle states of electrons and holes in spherical GaN nanocrystals embedded in different amorphous dielectric matrices (SiO2, Al2O3, HfO2 and Si3N4 have been calculated. Ground state energies of electrons and holes in GaN nanocrystals are determined using the isotropic approximation of the k ⋅ p -Hamiltonian. All the ground state energies are found to increase with lowering the nanocrystal size and are proportional to the R−n, where R is the nanocrystal radius, n =1.5-1.9 for electrons and 1.7-2.0 for holes. The optical gap of GaN nanocrystals changes from 3.8 to 5 eV for the nanocrystal radius ranging from 3 to 1 nm.

  1. Electronic structure of ScN and YN:density-functional theory LDA and GW approximation calculations

    Institute of Scientific and Technical Information of China (English)

    Lü Tie-Yu; Huang Mei-Chun

    2007-01-01

    The desirable physical properties of hardness, high temperature stability, and conductivity make the early transition metal nitrides important materials for various technological applications. To learn more about the nature of these materials, the local-density approximation(LDA) and GW approximation i.e. combination of the Green function G and the screened Coulomb interaction W, have been performed. This paper investigates the bulk electronic and physical properties of early transition metal mononitrides, ScN and YN in the rocksalt structure. In this paper, the semicore electrons are regarded as valance electrons. ScN appears to be a semimetal, and YN is semiconductor with band gap of0.142 eV within the LDA, but are in fact semiconductors with indirect band gaps of 1.244 and 0.544 eV respectively, as revealed by calculations performed using GW approximation.

  2. Calculation of Ground State Rotational Populations for Kinetic Gas Homonuclear Diatomic Molecules including Electron-Impact Excitation and Wall Collisions

    Energy Technology Data Exchange (ETDEWEB)

    David R. Farley

    2010-08-19

    A model has been developed to calculate the ground-state rotational populations of homonuclear diatomic molecules in kinetic gases, including the effects of electron-impact excitation, wall collisions, and gas feed rate. The equations are exact within the accuracy of the cross sections used and of the assumed equilibrating effect of wall collisions. It is found that the inflow of feed gas and equilibrating wall collisions can significantly affect the rotational distribution in competition with non-equilibrating electron-impact effects. The resulting steady-state rotational distributions are generally Boltzmann for N≥3, with a rotational temperature between the wall and feed gas temperatures. The N=0,1,2 rotational level populations depend sensitively on the relative rates of electron-impact excitation versus wall collision and gas feed rates.

  3. Electronic states in spherical GaN nanocrystals embedded in various dielectric matrices: The k ⋅ p-calculations

    Energy Technology Data Exchange (ETDEWEB)

    Konakov, A. A., E-mail: anton.a.konakov@gmail.com; Filatov, D. O.; Korolev, D. S.; Belov, A. I.; Mikhaylov, A. N.; Tetelbaum, D. I. [Lobachevsky University, Nizhny Novgorod 603950 (Russian Federation); Kumar, Mahesh [Department of Electrical Engineering, Indian Institute of Technology Jodhpur, Jodhpur 342011 (India)

    2016-01-15

    Using the envelope-function approximation, the single-particle states of electrons and holes in spherical GaN nanocrystals embedded in different amorphous dielectric matrices (SiO{sub 2}, Al{sub 2}O{sub 3}, HfO{sub 2} and Si{sub 3}N{sub 4}) have been calculated. Ground state energies of electrons and holes in GaN nanocrystals are determined using the isotropic approximation of the k ⋅ p -Hamiltonian. All the ground state energies are found to increase with lowering the nanocrystal size and are proportional to the R{sup −n}, where R is the nanocrystal radius, n =1.5-1.9 for electrons and 1.7-2.0 for holes. The optical gap of GaN nanocrystals changes from 3.8 to 5 eV for the nanocrystal radius ranging from 3 to 1 nm.

  4. Is C-50 a superaromat? Evidence from electronic structure and ring current calculations

    NARCIS (Netherlands)

    Matias, Ana Sanz; Havenith, Remco W. A.; Alcami, Manuel; Ceulemans, Arnout

    2016-01-01

    The fullerene-50 is a 'magic number' cage according to the 2(N + 1)(2) rule. For the three lowest isomers of C-50 with trigonal and pentagonal symmetries, we calculate the sphericity index, the spherical parentage of the occupied p-orbitals, and the current density in an applied magnetic field. The

  5. Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations

    DEFF Research Database (Denmark)

    Sauer, Stephan P. A.; Paidarová, Ivana; Čársky, Petr

    2016-01-01

    In this paper we present calculations of the static polarizability and its derivatives for the adamantane molecule carried out at the density functional theory level using the B3LYP exchange correlation functional and Sadlej’s polarized valence triple zeta basis set. It is shown that the polariza...

  6. Density-functional calculation of van der Waals forces for free-electron-like surfaces

    DEFF Research Database (Denmark)

    Hult, E.; Hyldgaard, P.; Rossmeisl, Jan;

    2001-01-01

    A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well as for the in......A recently proposed general density functional for asymptotic van der Waals forces is used to calculate van der Waals coefficients and reference-plane positions for realistic low-indexed Al surfaces. Results are given for a number of atoms and molecules outside the surfaces, as well...... as for the interaction between the surfaces themselves. The densities and static image-plane positions that are needed as input in the van der Waals functional are calculated self-consistently within density-functional theory using the generalized-gradient approximation, pseudopotentials, and plane waves. This study...... shows that the van der Waals density functional is applicable to realistic surfaces. The need for physically correct surface models, especially for open surfaces, is also illustrated. Finally the parameters for the anisotropic interaction of O-2 with Al are calculated....

  7. A new fragment-based approach for calculating electronic excitation energies of large systems.

    Science.gov (United States)

    Ma, Yingjin; Liu, Yang; Ma, Haibo

    2012-01-14

    We present a new fragment-based scheme to calculate the excited states of large systems without necessity of a Hartree-Fock (HF) solution of the whole system. This method is based on the implementation of the renormalized excitonic method [M. A. Hajj et al., Phys. Rev. B 72, 224412 (2005)] at ab initio level, which assumes that the excitation of the whole system can be expressed by a linear combination of various local excitations. We decomposed the whole system into several blocks and then constructed the effective Hamiltonians for the intra- and inter-block interactions with block canonical molecular orbitals instead of widely used localized molecular orbitals. Accordingly, we avoided the prerequisite HF solution and the localization procedure of the molecular orbitals in the popular local correlation methods. Test calculations were implemented for hydrogen molecule chains at the full configuration interaction, symmetry adapted cluster/symmetry adapted cluster configuration interaction, HF/configuration interaction singles (CIS) levels and more realistic polyene systems at the HF/CIS level. The calculated vertical excitation energies for lowest excited states are in reasonable accordance with those determined by the calculations of the whole systems with traditional methods, showing that our new fragment-based method can give good estimates for low-lying energy spectra of both weak and moderate interaction systems with economic computational costs.

  8. Ionizing Collisions of Electrons with Radical Species OH, H2 O2 and HO2; Theoretical Calculations

    Science.gov (United States)

    Joshipura, K. N.; Pandya, S. H.; Vaishnav, B. G.; Patel, U. R.

    2016-05-01

    In this paper we present our calculated total ionization cross sections (TICS) of electron impact on radical targets OH, H2 O2 and HO2 at energies from threshold to 2000 eV. Reactive species such as these pose difficulties in measurements of electron scattering cross sections. No measured data have been reported in this regard except an isolated TICS measurement on OH radical, and hence the present work on the title radicals hold significance. These radical species are present in an environment in which water molecules undergo dissociation (neutral or ionic) in interactions with photons or electrons. The embedding environments could be quite diverse, ranging from our atmosphere to membranes of living cells. Ionization of OH, H2 O2 or HO2 can give rise to further chemistry in the relevant bulk medium. Therefore, it is appropriate and meaningful to examine electron impact ionization of these radicals in comparison with that of water molecules, for which accurate da are available. For the OH target single-centre scattering calculations are performed by starting with a 4-term complex potential, that describes simultaneous elastic plus inelastic scattering. TICS are obtained from the total inelastic cross sections in the complex scattering potential - ionization contribution formalism , a well established method. For H2 O2 and HO2 targets, we employ the additivity rule with overlap or screening corrections. Detailed results will be presented in the Conference.

  9. Electronic structure of RScO{sub 3} from x-ray spectroscopies and first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Derks, Christine; Neumann, Manfred [Department of Physics, University of Osnabrueck (Germany); Kuepper, Karsten [Department of Solid State Physics, University of Ulm (Germany); Postnikov, Andree [Laboratoire de Physique des Milieux Denses, Universite Paul Verlaine, Metz (France); Uecker, Reinhard [Institute for Crystal Growth, Berlin (Germany)

    2011-07-01

    Perovskites of the type RScO{sub 3}, where R represents a trivalent rare-earth metal, are high k materials and belong to the best available thin film substrates for the epitaxial growth of high quality thin films. This allows a so called strain tailoring of ferroelectric, ferromagnetic, or multiferroic perovskite thin films by choosing different RScO{sub 3}. With respect to these interesting properties there is up to now only rare knowledge available about the electronic structure of RScO{sub 3}. In a previous work we have already published a work on the electronic structure of SmScO{sub 3}, GdScO{sub 3}, and DyScO{sub 3}. As far as we know, it is the only work combining XPS, XES and XAS with ab initio electronic structure calculations. We are extending these successful investigations to single crystalline PrScO{sub 3}, NdScO{sub 3}, EuScO{sub 3} and TbScO{sub 3}. A complete electronic structure was obtained and the band gaps could be deduced for all these rare-earth scandates. All the results were found to be in good agreement with LDA+U calculations.

  10. Close-coupling calculations of fine-structure excitation of Ne II due to H and electron collisions

    Science.gov (United States)

    Stancil, Phillip C.; Cumbee, Renata; Wang, Qianxia; Loch, Stuart; Pindzola, Michael; Schultz, David R.; Buenker, Robert; McLaughlin, Brendan; Ballance, Connor

    2016-06-01

    Fine-structure transitions within the ground term of ions and neutral atoms dominate the cooling in a variety of molecular regions and also provide important density and temperature diagnostics. While fine-structure rates due to electron collisions have been studied for many systems, data are generally sparse for elements larger than oxygen, at low temperatures, and for collisions due to heavy particles. We provide rate coefficients for H collisions for the first time. The calculations were performed using the quantum molecular-orbital close-coupling approach and the elastic approximation. The heavy-particle collisions use new potential energies for the lowest-lying NeH+ states computed with the MRDCI method. The focus of the electron-impact calculations is to provide fine-structure excitation rate coefficients down to 10 K. We compare with previous calculations at higher temperatures (Griffin et al. 2001), and use a range of calculations to provide an estimate of the uncertainty on our recommended rate coefficients. A brief discussion of astrophysical applications is also provided.Griffin, D.C., et al., 2001, J. Phys. B, 34, 4401This work partially supported by NASA grant No. NNX15AE47G.

  11. Approximate calculation of electronic energy levels of axially symmetric quantum dot and quantum ring by using energy dependent effective mass

    Institute of Scientific and Technical Information of China (English)

    Liu Yu-Min; Yu Zhong-Yuan

    2009-01-01

    Calculations of electronic structures about the semiconductor quantum dot and the semiconductor quantum ring are presented in this paper. To reduce the calculation costs, for the quantum dot and the quantum ring, their simplified axially symmetric shapes are utilized in our analysis. The energy dependent effective mass is taken into account in solving the Schrodinger equations in the single band effective mass approximation. The calculated results show that the energy dependent effective mass should be considered only for relatively small volume quantum dots or small quantum rings. For large size quantum materials, both the energy dependent effective mass and the parabolic effective mass can give the same results. The energy states and the effective masses of the quantum dot and the quantum ring as a function of geometric parameters are also discussed in detail.

  12. Extending the Newns-Anderson model to molecules with floppy degrees of freedom. Validation by electronic structure calculations

    CERN Document Server

    Baldea, Ioan

    2012-01-01

    In cases where reorganization is important, present theoretical studies of molecular transport have inherently to resort to models. The Newns-Anderson model is ubiquitous for this purpose but, to author's knowledge, attempts to validate/challenge this model by microscopic calculations are missing in the literature. In this work, results of electronic structure calculations are presented, which demonstrate that the conventional Newns-Anderson model fails to describe redox-active tunneling junctions of recent experimental interest. For the case considered, the ($4, 4^\\prime$)-bipyridine molecule, the failure traces back to the floppy degree of freedom represented by the relative rotation of the two pyridine rings. Expressions that generalize the Newns-Anderson model are deduced, which include significant anharmonicities. These expressions can be straightforwardly utilized as input information in calculations of the partially coherent transport.

  13. Calculation of the nonlinear relativistic Thomson scattering fields and Its application to electron distribution function diagnostic

    Science.gov (United States)

    Guasp, J.; Pastor, I.; Álvarez-Estrada, R. F.; Castejón, F.

    2015-02-01

    Analytical results obtained recently of the ab-initio classical incoherent Thomson Scattering (TS) spectrum from a single-electron (Alvarez-Estrada et al 2012 Phys. Plasmas 19 062302) have been numerically implemented in a paralelized code to efficiently compute the TS emission from a given electron distribution function, irrespective of its characteristics and/or the intensity of the incoming radiation. These analytical results display certain differences, when compared with other authors, in the general case of incoming linearly and circularly polarized radiation and electrons with arbitrary initial directions. We regard such discrepancies and the ubiquitous interest in TS as motivations for this work. Here, we implement some analytical advances (like generalized Bessel functions for incoming linearly polarized radiation) in TS. The bulk of this work reports on the efficient computation of TS spectra (based upon our analytical approach), for an electron population having an essentially arbitrary distribution function and for both incoming linearly and circularly polarized radiation. A detailed comparison between the present approach and a previous Monte Carlo one (Pastor et al 2011 Nuclear Fusion 51 043011), dealing with the ab-initio computation of TS spectra, is reported. Both approaches are shown to fully agree with each other. As key computational improvements, the analytical technique yields a × 30 to × 100 gain in computation time and is a very flexible tool to compute the scattered spectrum and eventually the scattered electromagnetic fields in the time domain. The latter are computed explicitly here for the first time, as far as we know. Scaling laws for the power integrated over frequency versus initial kinetic energy are studied for the case of isotropic and monoenergetic electron distribution functions and their potential application as diagnostic tools for high-energy populations is briefly discussed. Finally, we discuss the application of these

  14. Calculation of electronic coupling matrix elements for ground and excited state electron transfer reactions: Comparison of the generalized Mulliken-Hush and block diagonalization methods

    Science.gov (United States)

    Cave, Robert J.; Newton, Marshall D.

    1997-06-01

    Two independent methods are presented for the nonperturbative calculation of the electronic coupling matrix element (Hab) for electron transfer reactions using ab initio electronic structure theory. The first is based on the generalized Mulliken-Hush (GMH) model, a multistate generalization of the Mulliken Hush formalism for the electronic coupling. The second is based on the block diagonalization (BD) approach of Cederbaum, Domcke, and co-workers. Detailed quantitative comparisons of the two methods are carried out based on results for (a) several states of the system Zn2OH2+ and (b) the low-lying states of the benzene-Cl atom complex and its contact ion pair. Generally good agreement between the two methods is obtained over a range of geometries. Either method can be applied at an arbitrary nuclear geometry and, as a result, may be used to test the validity of the Condon approximation. Examples of nonmonotonic behavior of the electronic coupling as a function of nuclear coordinates are observed for Zn2OH2+. Both methods also yield a natural definition of the effective distance (rDA) between donor (D) and acceptor (A) sites, in contrast to earlier approaches which required independent estimates of rDA, generally based on molecular structure data.

  15. Spatially resolved transport data for electrons in gases: Definition, interpretation and calculation

    Energy Technology Data Exchange (ETDEWEB)

    Dujko, S., E-mail: sasa.dujko@ipb.ac.rs [Institute of Physics, University of Belgrade, P.O. Box 68, Pregrevica 118, 11080 Belgrade (Serbia); ARC Centre for Antimatter-Matter Studies, School of Engineering and Physical Sciences, James Cook University, Townsville 4810 (Australia); Centrum Wiskunde and Informatica (CWI), P.O. Box 94079, 1090 GB, Amsterdam (Netherlands); White, R.D. [ARC Centre for Antimatter-Matter Studies, School of Engineering and Physical Sciences, James Cook University, Townsville 4810 (Australia); Raspopovic, Z.M.; Petrovic, Z.Lj. [Institute of Physics, University of Belgrade, P.O. Box 68, Pregrevica 118, 11080 Belgrade (Serbia)

    2012-05-15

    The spatiotemporal evolution of electron swarms in the presence of electric and magnetic fields is investigated to facilitate understanding temporal and spatial non-locality in low-temperature plasmas. Using two independent techniques, a multi-term solution of Boltzmann's equation and a Monte Carlo simulation technique, the synergism of an applied magnetic field and non-conservative collisions (ionization and/or electron attachment) is demonstrated as a means to control the non-locality of relaxation processes. In particular, oscillatory features in the spatial and temporal profiles are demonstrated, and shown to be enhanced or suppressed through the magnetic field strength, the angle between the electric and magnetic fields, and the degree of ionization. Finally we discuss the impact of field configurations and strengths on the transport properties, highlighting the distinctions in the measured transport properties between various experimental configurations when non-conservative processes are present.

  16. Generalized Pipek-Mezey orbital localization method for electronic structure calculations employing periodic boundary conditions

    CERN Document Server

    Jónsson, Elvar Ö; Puska, Martti; Jónsson, Hannes

    2016-01-01

    An implementation of the generalized Pipek-Mezey method [Lehtola, S.; J\\'onsson, H. J. Chem. Theory Comput. 2014, 10, 642] for generating localized orbitals in periodic systems, i.e. Wannier functions, is described. The projector augmented wave (PAW) formalism for the representation of atomic core electrons is included in the implementation, which has been developed within the atomic simulation environment (ASE) software library. The implementation supports several different kinds of representations for the wave function, including real-space grids, plane waves or a linear combination of atomic orbitals. The implementation is tailored to the GPAW program but can easily be adapted to use output from various other electronic structure software packages such as ABINIT, NWChem, or VASP through interfaces in ASE. Generalized Pipek-Mezey Wannier functions (PMWF) are presented for both isolated molecules, as well as systems with periodicity in one, two and three dimensions. The method gives a set of highly localized...

  17. The appropriateness of density-functional theory for the calculation of molecular electronics properties.

    Science.gov (United States)

    Reimers, Jeffrey R; Cai, Zheng-Li; Bilić, Ante; Hush, Noel S

    2003-12-01

    As molecular electronics advances, efficient and reliable computation procedures are required for the simulation of the atomic structures of actual devices, as well as for the prediction of their electronic properties. Density-functional theory (DFT) has had widespread success throughout chemistry and solid-state physics, and it offers the possibility of fulfilling these roles. In its modern form it is an empirically parameterized approach that cannot be extended toward exact solutions in a prescribed way, ab initio. Thus, it is essential that the weaknesses of the method be identified and likely shortcomings anticipated in advance. We consider four known systematic failures of modern DFT: dispersion, charge transfer, extended pi conjugation, and bond cleavage. Their ramifications for molecular electronics applications are outlined and we suggest that great care is required when using modern DFT to partition charge flow across electrode-molecule junctions, screen applied electric fields, position molecular orbitals with respect to electrode Fermi energies, and in evaluating the distance dependence of through-molecule conductivity. The causes of these difficulties are traced to errors inherent in the types of density functionals in common use, associated with their inability to treat very long-range electron correlation effects. Heuristic enhancements of modern DFT designed to eliminate individual problems are outlined, as are three new schemes that each represent significant departures from modern DFT implementations designed to provide a priori improvements in at least one and possible all problem areas. Finally, fully semiempirical schemes based on both Hartree-Fock and Kohn-Sham theory are described that, in the short term, offer the means to avoid the inherent problems of modern DFT and, in the long term, offer competitive accuracy at dramatically reduced computational costs.

  18. Application of Plane Wave Method to the Calculation of Electronic States of Nano-Structures

    Institute of Scientific and Technical Information of China (English)

    LI Shu-Shen; XIA Jian-Bai

    2006-01-01

    @@ The electronic states of nano-structures are studied in the framework of effective-mass envelope-function theory using the plane wave basis. The barrier width and the number of plane waves are proposed to be 2.5 times the effective Bohr radius and 15n, respectively, for n-dimensional nano-structures (n = 1, 2, 3). Our proposals can be widely applied in the design of various nano-structure devices.

  19. Affine Dynamics with Torsion

    CERN Document Server

    Gultekin, Kemal

    2015-01-01

    In this study, we give a thorough analysis of a general affine gravity with torsion. After a brief exposition of the affine gravities considered by Eddington and Schroedinger, we construct and analyze different affine gravities based on determinants of the Ricci tensor, torsion tensor, Riemann tensor and their combinations. In each case we reduce equations of motion to their simplest forms and give a detailed analysis of their solutions. Our analyses lead to construction of the affine connection in terms of curvature and torsion tensors. Our solutions of the dynamical equations show that curvature tensors at different points are correlated via non-local, exponential rescaling factors determined by the torsion tensor.

  20. Electronic structure calculations for the study of D-π-A organic sensitizers: Exploring polythiophene linkers

    Energy Technology Data Exchange (ETDEWEB)

    Climent, Clàudia [Departament de Química Física, Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franquès, 1-11, 08028 Barcelona (Spain); Casanova, David, E-mail: david.casanova@ehu.es [IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Euskadi, Spain, and Kimika Fakultea, Euskal Herriko Unibertsitatea (UPV/EHU), Donostia, Euskadi, Spain. (Spain)

    2013-09-23

    Highlights: • We study D-π-A dyes with polythiophene (Tn) or polycyclopentadithiophene (Cn) linkers. • Molecular geometry plays a crucial role in the photophysical properties of organic dyes. • Cn linkers induce lower transition energies and larger oscillator strengths than Tn separators. • We discuss a variety of computational tools to quantify the CT nature of electronic transitions. • We compute ground and excited state oxidation potentials with a long-range corrected functional. - Abstract: In this work we present a detailed study of the atomic and electronic structure of a collection of push–pull organic dyes for high-performance sensitized solar cells (DSSCs). We compare the computed photophysical properties of donor-bridge-acceptor (D-π-A) dyes with polythiophene (Tn) or polycyclopentadithiophene (Cn) conjugated linkers with up to four fused thiophene rings. Excitation energies to lowest excited singlet state have been rationalized by means of fragment and molecular orbitals. Vertical and adiabatic excitation energies are systematically lower for the Cn family and become smaller with the length of the molecular conjugation. We discuss a large variety of computational techniques for the characterization of the charge transfer (CT) nature of the electronic excitation. In addition to standard procedures to quantify CT character, we propose and explain several novel interaction based measures of CT. Finally, we have computed ground and excited state oxidation potentials (GSOP and ESOP) with long-range corrected (LRC) functional.

  1. Electron transport in a Pt-CO-Pt nanocontact: Density functional theory calculations

    DEFF Research Database (Denmark)

    Strange, Mikkel; Thygesen, Kristian Sommer; Jacobsen, Karsten Wedel

    2006-01-01

    We have performed first-principles calculations for the mechanic and electric properties of pure Pt nanocontacts and a Pt contact with a single CO molecule adsorbed. For the pure Pt contacts we see a clear difference between point contacts and short chains in good agreement with experiments. We i...... of the transmission function for the Pt-CO-Pt contact, and show that the conductance is largely determined by the local d band at the Pt apex atoms....

  2. Large-scale quantum transport calculations for electronic devices with over ten thousand atoms

    Science.gov (United States)

    Lu, Wenchang; Lu, Yan; Xiao, Zhongcan; Hodak, Miro; Briggs, Emil; Bernholc, Jerry

    The non-equilibrium Green's function method (NEGF) has been implemented in our massively parallel DFT software, the real space multigrid (RMG) code suite. Our implementation employs multi-level parallelization strategies and fully utilizes both multi-core CPUs and GPU accelerators. Since the cost of the calculations increases dramatically with the number of orbitals, an optimal basis set is crucial for including a large number of atoms in the ``active device'' part of the simulations. In our implementation, the localized orbitals are separately optimized for each principal layer of the device region, in order to obtain an accurate and optimal basis set. As a large example, we calculated the transmission characteristics of a Si nanowire p-n junction. The nanowire is along (110) direction in order to minimize the number dangling bonds that are saturated by H atoms. Its diameter is 3 nm. The length of 24 nm is necessary because of the long-range screening length in Si. Our calculations clearly show the I-V characteristics of a diode, i.e., the current increases exponentially with forward bias and is near zero with backward bias. Other examples will also be presented, including three-terminal transistors and large sensor structures.

  3. Relativistic calculations of quasi-one-electron atoms and ions using Laguerre and Slater spinors

    CERN Document Server

    Jiang, Jun; Cheng, Yongjun; Bromley, Michael W J

    2016-01-01

    A relativistic description of the structure of heavy alkali atoms and alkali-like ions using S-spinors and L-spinors has been developed. The core wavefunction is defined by a Dirac-Fock calculation using an S-spinors basis. The S-spinor basis is then supplemented by a large set of L-spinors for the calculation of the valence wavefunction in a frozen-core model. The numerical stability of the L-spinor approach is demonstrated by computing the energies and decay rates of several low-lying hydrogen eigenstates, along with the polarizabilities of a $Z=60$ hydrogenic ion. The approach is then applied to calculate the dynamic polarizabilities of the $5s$, $4d$ and $5p$ states of Sr$^+$. The magic wavelengths at which the Stark shifts between different pairs of transitions are zero are computed. Determination of the magic wavelengths for the $5s \\to 4d_{\\frac32}$ and $5s \\to 4d_{\\frac52}$ transitions near $417$~nm (near the wavelength for the $5s \\to 5p_j$ transitions) would allow a determination of the oscillator s...

  4. The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

    Energy Technology Data Exchange (ETDEWEB)

    Tucker, Jon R.; Magyar, Rudolph J.

    2012-02-01

    High explosives are an important class of energetic materials used in many weapons applications. Even with modern computers, the simulation of the dynamic chemical reactions and energy release is exceedingly challenging. While the scale of the detonation process may be macroscopic, the dynamic bond breaking responsible for the explosive release of energy is fundamentally quantum mechanical. Thus, any method that does not adequately describe bonding is destined to lack predictive capability on some level. Performing quantum mechanics calculations on systems with more than dozens of atoms is a gargantuan task, and severe approximation schemes must be employed in practical calculations. We have developed and tested a divide and conquer (DnC) scheme to obtain total energies, forces, and harmonic frequencies within semi-empirical quantum mechanics. The method is intended as an approximate but faster solution to the full problem and is possible due to the sparsity of the density matrix in many applications. The resulting total energy calculation scales linearly as the number of subsystems, and the method provides a path-forward to quantum mechanical simulations of millions of atoms.

  5. In silico calculated affinity of FVIII-derived peptides for HLA class II alleles predicts inhibitor development in haemophilia A patients with missense mutations in the F8 gene.

    Science.gov (United States)

    Pashov, A D; Calvez, T; Gilardin, L; Maillère, B; Repessé, Y; Oldenburg, J; Pavlova, A; Kaveri, S V; Lacroix-Desmazes, S

    2014-03-01

    Forty per cent of haemophilia A (HA) patients have missense mutations in the F8 gene. Yet, all patients with identical mutations are not at the same risk of developing factor VIII (FVIII) inhibitors. In severe HA patients, human leucocyte antigen (HLA) haplotype was identified as a risk factor for onset of FVIII inhibitors. We hypothesized that missense mutations in endogenous FVIII alter the affinity of the mutated peptides for HLA class II, thus skewing FVIII-specific T-cell tolerance and increasing the risk that the corresponding wild-type FVIII-derived peptides induce an anti-FVIII immune response during replacement therapy. Here, we investigated whether affinity for HLA class II of wild-type FVIII-derived peptides that correspond to missense mutations described in the Haemophilia A Mutation, Structure, Test and Resource database is associated with inhibitor development. We predicted the mean affinity for 10 major HLA class II alleles of wild-type FVIII-derived peptides that corresponded to 1456 reported cases of missense mutations. Linear regression analysis confirmed a significant association between the predicted mean peptide affinity and the mutation inhibitory status (P = 0.006). Significance was lost after adjustment on mutation position on FVIII domains. Although analysis of the A1-A2-A3-C1 domains yielded a positive correlation between predicted HLA-binding affinity and inhibitory status (OR = 0.29 [95% CI: 0.14-0.60] for the high affinity tertile, P = 0.002), the C2 domain-restricted analysis indicated an inverse correlation (OR = 3.56 [1.10-11.52], P = 0.03). Our data validate the importance of the affinity of FVIII peptides for HLA alleles to the immunogenicity of therapeutic FVIII in patients with missense mutations.

  6. Elastic and electronic properties of antiperovskite-type Pd- and Pt-based ternary carbides from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bannikov, V.V.; Ivanovskii, A.L., E-mail: ivanovskii@ihim.uran.ru

    2013-11-15

    Highlights: • 23 Pd- and Pt-based antiperovskite-type ternary carbides are probed from first principles. • Structural, elastic, electronic properties and inter-atomic bonding are evaluated. • A rich variety of mechanical and electronic properties was predicted. -- Abstract: By means of first-principles calculations, the structural, elastic, and electronic properties of a broad series of proposed Pd- and Pt-based antiperovskite-type ternary carbides AC(Pd,Pt){sub 3}, where A are Zn, Ca, Al, Ga, In, Ge, Hg, Sn, Cd, Pb, Ag, Sc, Ti, Y, Nb, Mo, and Ta, have been studied, and their stability, elastic constants, bulk, shear, and Young’s moduli, compressibility, Pugh’s indicator, Poisson’s ratio, indexes of elastic anisotropy, as well as electronic properties have been evaluated. We found that these materials should demonstrate a rich variety of mechanical and electronic properties depending on the type of A sublattices, which can include (unlike the majority of known 3d-metal-based antiperovskites) both sp elements and d atoms. We believe that the presented results will be useful for future synthesis of these phases, as well as for expanding our knowledge of this interesting group of antiperovskite-type materials.

  7. First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering

    Science.gov (United States)

    Wang, Yan; Lu, Zexi; Ruan, Xiulin

    2016-06-01

    The effect of phonon-electron (p-e) scattering on lattice thermal conductivity is investigated for Cu, Ag, Au, Al, Pt, and Ni. We evaluate both phonon-phonon (p-p) and p-e scattering rates from first principles and calculate the lattice thermal conductivity (κL). It is found that p-e scattering plays an important role in determining the κL of Pt and Ni at room temperature, while it has negligible effect on the κL of Cu, Ag, Au, and Al. Specifically, the room temperature κLs of Cu, Ag, Au, and Al predicted from density-functional theory calculations with the local density approximation are 16.9, 5.2, 2.6, and 5.8 W/m K, respectively, when only p-p scattering is considered, while it is almost unchanged when p-e scattering is also taken into account. However, the κL of Pt and Ni is reduced from 7.1 and 33.2 W/m K to 5.8 and 23.2 W/m K by p-e scattering. Even though Al has quite high electron-phonon coupling constant, a quantity that characterizes the rate of heat transfer from hot electrons to cold phonons in the two-temperature model, p-e scattering is not effective in reducing κL owing to the relatively low p-e scattering rates in Al. The difference in the strength of p-e scattering in different metals can be qualitatively understood by checking the amount of electron density of states that is overlapped with the Fermi window. Moreover, κL is found to be comparable to the electronic thermal conductivity in Ni.

  8. Many-body electronic structure calculations of Eu-doped ZnO

    Science.gov (United States)

    Lorke, M.; Frauenheim, T.; da Rosa, A. L.

    2016-03-01

    The formation energies and electronic structure of europium-doped zinc oxide has been determined using DFT and many-body G W methods. In the absence of intrisic defects, we find that the europium-f states are located in the ZnO band gap with europium possessing a formal charge of 2+. On the other hand, the presence of intrinsic defects in ZnO allows intraband f -f transitions otherwise forbidden in atomic europium. This result corroborates with recently observed photoluminescence in the visible red region S. Geburt et al. [Nano Lett. 14, 4523 (2014), 10.1021/nl5015553].

  9. Kuang's Semi-Classical Formalism for Calculating Electron Capture Cross Sections: A Space- Physics Application

    Science.gov (United States)

    Barghouty, A. F.

    2014-01-01

    Accurate estimates of electroncapture cross sections at energies relevant to the modeling of the transport, acceleration, and interaction of energetic neutral atoms (ENA) in space (approximately few MeV per nucleon) and especially for multi-electron ions must rely on detailed, but computationally expensive, quantum-mechanical description of the collision process. Kuang's semi-classical approach is an elegant and efficient way to arrive at these estimates. Motivated by ENA modeling efforts for apace applications, we shall briefly present this approach along with sample applications and report on current progress.

  10. Ballistic electron transport calculation of strained germanium-tin fin field-effect transistors

    Energy Technology Data Exchange (ETDEWEB)

    Lan, H.-S. [Graduate Institute of Electronics Engineering and Department of Electrical Engineering, National Taiwan University, Taipei, Taiwan (China); Liu, C. W., E-mail: chee@cc.ee.ntu.edu.tw [Graduate Institute of Electronics Engineering and Department of Electrical Engineering, National Taiwan University, Taipei, Taiwan (China); Graduate Institute of Photonics and Optoelectronics, National Taiwan University, Taipei, Taiwan (China)

    2014-05-12

    The dependence of ballistic electron current on Sn content, sidewall orientations, fin width, and uniaxial stress is theoretically studied for the GeSn fin field-effect transistors. Alloying Sn increases the direct Γ valley occupancy and enhances the injection velocity at virtual source node. (112{sup ¯}) sidewall gives the highest current enhancement due to the rapidly increasing Γ valley occupancy. The non-parabolicity of the Γ valley affects the occupancy significantly. However, uniaxial tensile stress and the shrinkage of fin width reduce the Γ valley occupancy, and the currents are enhanced by increasing occupancy of specific indirect L valleys with high injection velocity.

  11. Microscopic Calculation of the Inclusive Electron Scattering Structure Function in 16O

    Science.gov (United States)

    Mihaila, Bogdan; Heisenberg, Jochen H.

    2000-02-01

    We calculate the charge form factor and the longitudinal structure function for 16O and compare with the available experimental data, up to a momentum transfer of 4 fm-1. The ground-state correlations are generated using the coupled-cluster [ exp\\(S\\)] method, together with the realistic v18 NN interaction and the Urbana IX three-nucleon interaction. Center-of-mass corrections are dealt with by adding a center-of-mass Hamiltonian to the usual internal Hamiltonian, and by means of a many-body expansion for the computation of the observables measured in the center-of-mass system.

  12. Microscopic calculation of the inclusive electron scattering structure function in O-16

    CERN Document Server

    Mihaila, B; Mihaila, Bogdan; Heisenberg, Jochen

    2000-01-01

    We calculate the charge form factor and the longitudinal structure function for $^{16}$O and compare with the available experimental data, up to a momentum transfer of 4 fm$^{-1}$. The ground state correlations are generated using the coupled cluster [exp(S}] method, together with the realistic v-18 NN interaction and the Urbana IX three-nucleon interaction. Center-of-mass corrections are dealt with by adding a center-of-mass Hamiltonian to the usual internal Hamiltonian, and by means of a many-body expansion for the computation of the observables measured in the center-of-mass system.

  13. Binding Energy Calculation of Electrons in Statistical Potentials for Arbitrary Temperature and Matter Density

    Institute of Scientific and Technical Information of China (English)

    SunYongsheng; MengXujun

    1990-01-01

    Schroedinger's wave equation is solved in Thomas-Fermi potential including the self-interaction modification of elctrons for arbitrary matter density and temperature,In order to describe relativistic effects,the mass-velocity correction,the Darwin correction and the spin-orbit coupling terms are included in the wave equation.Calculations are presented for the Fe26 and Rb37 atoms at a few temperatures and matter densities.Comparisons of present results with other more accurate one[9] are given in Table.The data obtained by the present method are not bad.

  14. A survey of the parallel performance and the accuracy of Poisson solvers for electronic structure calculations

    CERN Document Server

    García-Risueño, Pablo; Oliveira, Micael J T; Andrade, Xavier; Pippig, Michael; Muguerza, Javier; Arruabarrena, Agustin; Rubio, Angel

    2012-01-01

    We present an analysis of different methods to calculate the classical electrostatic Hartree potential created by charge distributions. Our goal is to provide the reader with an estimation on the performance ---in terms of both numerical complexity and accuracy--- of popular Poisson solvers, and to give an intuitive idea on the way these solvers operate. Highly parallelisable routines have been implemented in the first-principle simulation code Octopus to be used in our tests, so that reliable conclusions about the capability of methods to tackle large systems in cluster computing can be obtained from our work.

  15. Beam line shielding calculations for an Electron Accelerator Mo-99 production facility

    Energy Technology Data Exchange (ETDEWEB)

    Mocko, Michal [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-05-03

    The purpose of this study is to evaluate the photon and neutron fields in and around the latest beam line design for the Mo-99 production facility. The radiation dose to the beam line components (quadrupoles, dipoles, beam stops and the linear accelerator) are calculated in the present report. The beam line design assumes placement of two cameras: infra red (IR) and optical transition radiation (OTR) for continuous monitoring of the beam spot on target during irradiation. The cameras will be placed off the beam axis offset in vertical direction. We explored typical shielding arrangements for the cameras and report the resulting neutron and photon dose fields.

  16. Electron transport calculations in warm dense matter using scattering cross sections

    CERN Document Server

    Burrill, D J; Charest, M R J; Starrett, C E

    2015-01-01

    The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested through a comparison to accurate but expensive Kohn-Sham density functional theory molecular dynamics (KS-DFT-MD) calculations. The comparison is made for several elements and mixtures and for a wide range of temperatures and densities, and reveals a preferred method that generally gives very good agreement with the KSDFT-MD results, but at a fraction of the computational cost.

  17. First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties

    DEFF Research Database (Denmark)

    Vanin, Marco; Gath, Jesper; Thygesen, Kristian Sommer;

    2010-01-01

    The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density-functional theory. We calculate the edge formation free energy of five different edge configurations passivated by H, H-2, O, O-2, N-2, CO, CO2, and H2O......, respectively. In addition to the well known hydrogen passivated armchair and zigzag edges, we find the edges saturated by oxygen atoms to be particularly stable under atmospheric conditions. Saturation of the zigzag edge by oxygen leads to the formation of metallic states strictly localized on the oxygen atoms...

  18. Structural, electronic and optical properties of ilmenite and perovskite CdSnO{sub 3} from DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Sesion Jr, P D [Escola de Ciencias e Tecnologia, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Henriques, J M [Departamento de Fisica Teorica e Experimental, Universidade Federal do Rio Grande do Norte, 59072-970 Natal, Rio Grande do Norte (Brazil); Barboza, C A; Albuquerque, E L [Departamento de Biofisica e Farmacologia, Universidade Federal do Rio Grande do Norte, 59072-900 Natal, Rio Grande do Norte (Brazil); Freire, V N [Departamento de Fisica, Universidade Federal do Ceara, 60455-970 Fortaleza, Ceara (Brazil); Caetano, E W S, E-mail: ewcaetano@gmail.co [Instituto Federal de Educacao, Ciencia e Tecnologia do Ceara, Avenida 13 de Maio, 2081, Benfica, 60040-531 Fortaleza, Ceara (Brazil)

    2010-11-03

    CdSnO{sub 3} ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and reflectivity spectra related to electronic transitions were obtained, as well as the infrared absorption spectra after computing the vibrational modes of the crystals at q = 0. Dielectric optical permittivities and polarizabilities at {omega} = 0 and {infinity} were also calculated. The results show that GGA-optimized geometries are more accurate than LDA ones, and the Kohn-Sham band structures obtained for the CdSnO{sub 3} polymorphs confirm that ilmenite has an indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective masses for both crystals are obtained for the first time, being highly isotropic for electrons and anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both crystals with respect to different polarization planes of incident light. The phonon calculation at q = 0 for perovskite CdSnO{sub 3} does not show any imaginary frequencies, in contrast to a previous report suggesting the existence of a more stable crystal of perovskite CdSnO{sub 3} with ferroelectric properties.

  19. Structural, electronic and optical properties of ilmenite and perovskite CdSnO3 from DFT calculations.

    Science.gov (United States)

    Sesion, P D; Henriques, J M; Barboza, C A; Albuquerque, E L; Freire, V N; Caetano, E W S

    2010-11-03

    CdSnO(3) ilmenite and perovskite crystals were investigated using both the local density and generalized gradient approximations, LDA and GGA, respectively, of the density functional theory (DFT). The electronic band structures, densities of states, dielectric functions, optical absorption and reflectivity spectra related to electronic transitions were obtained, as well as the infrared absorption spectra after computing the vibrational modes of the crystals at q = 0. Dielectric optical permittivities and polarizabilities at ω = 0 and ∞ were also calculated. The results show that GGA-optimized geometries are more accurate than LDA ones, and the Kohn-Sham band structures obtained for the CdSnO(3) polymorphs confirm that ilmenite has an indirect band gap, while perovskite has a direct band gap, both being semiconductors. Effective masses for both crystals are obtained for the first time, being highly isotropic for electrons and anisotropic for holes. The optical properties reveal a very small degree of anisotropy of both crystals with respect to different polarization planes of incident light. The phonon calculation at q = 0 for perovskite CdSnO(3) does not show any imaginary frequencies, in contrast to a previous report suggesting the existence of a more stable crystal of perovskite CdSnO(3) with ferroelectric properties.

  20. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Yang, Chao; Lu, Jiangfeng; Ying, Lexing; E, Weinan

    2009-09-25

    We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \\cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \\citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of $(H-z_i I)^-1$ for a small number of poles $z_i$ is much faster, especially when the quantum dot contains many electrons.

  1. Ab initio molecular orbital calculations of electronic couplings in the LH2 bacterial light-harvesting complex of Rps. acidophila

    Energy Technology Data Exchange (ETDEWEB)

    Scholes, G.D.; Fleming, G.R. [Univ. of California, Berkeley, CA (United States). Dept. of Chemistry]|[Lawrence Berkeley National Lab., CA (United States). Physical Biosciences Div.; Gould, I.R. [Imperial Coll. of Science, Technology and Medicine, London (United Kingdom). Dept. of Chemistry; Cogdell, R.J. [Univ. of Glasgow (United Kingdom). Div. of Biochemistry and Molecular Biology

    1999-04-01

    The results of ab initio molecular orbital calculations of excited states and electronic couplings (for energy transfer) between the B800 and B850 bacteriochlorophyll a (Bchl) chromophores in the peripheral light-harvesting complex (LH2) of the purple photosynthetic bacterium Rhodopseudomonas acidophila are reported. Electronic couplings are estimated from supermolecule calculations of Bchl dimers using the Ci-singles methodology and 3-21G{sup *} or 6-31G{sup *} basis sets. A scheme for dissecting the coupling into contributions from the Coulombic coupling and the short-range coupling (i.e., dependent on interchromophore orbital overlap) is reported. B850 couplings are calculated to be [total (Coulombic + short)]: intrapolypeptide dimer 320 (265 + 55) cm{sup {minus}1} and interpolypeptide dimer 255 (195 + 60) cm{sup {minus}1} at the CIS/6-31G{sup *} level. These results differ significantly from those estimated using the point dipole approximation. The effect of including Mg ligands (His residues) and H-bonding residues (Trp and Tyr) is also investigated. The consequences for superradiance and energy transfer dynamics and mechanism are discussed.

  2. Evaluation of PENFAST - A fast Monte Carlo code for dose calculations in photon and electron radiotherapy treatment planning

    Energy Technology Data Exchange (ETDEWEB)

    Habib, B.; Poumarede, B.; Tola, F.; Barthe, J. [CEA, LIST, Dept Technol Capteur et Signal, F-91191 Gif Sur Yvette, (France)

    2010-07-01

    The aim of the present study is to demonstrate the potential of accelerated dose calculations, using the fast Monte Carlo (MC) code referred to as PENFAST, rather than the conventional MC code PENELOPE, without losing accuracy in the computed dose. For this purpose, experimental measurements of dose distributions in homogeneous and inhomogeneous phantoms were compared with simulated results using both PENELOPE and PENFAST. The simulations and experiments were performed using a Saturne 43 linac operated at 12 MV (photons), and at 18 MeV (electrons). Pre-calculated phase space files (PSFs) were used as input data to both the PENELOPE and PENFAST dose simulations. Since depth-dose and dose profile comparisons between simulations and measurements in water were found to be in good agreement (within {+-} 1% to 1 mm), the PSF calculation is considered to have been validated. In addition, measured dose distributions were compared to simulated results in a set of clinically relevant, inhomogeneous phantoms, consisting of lung and bone heterogeneities in a water tank. In general, the PENFAST results agree to within a 1% to 1 mm difference with those produced by PENELOPE, and to within a 2% to 2 mm difference with measured values. Our study thus provides a pre-clinical validation of the PENFAST code. It also demonstrates that PENFAST provides accurate results for both photon and electron beams, equivalent to those obtained with PENELOPE. CPU time comparisons between both MC codes show that PENFAST is generally about 9-21 times faster than PENELOPE. (authors)

  3. Calculation of electron and isotopes dose point kernels with FLUKA Monte Carlo code for dosimetry in nuclear medicine therapy

    CERN Document Server

    Mairani, A; Valente, M; Battistoni, G; Botta, F; Pedroli, G; Ferrari, A; Cremonesi, M; Di Dia, A; Ferrari, M; Fasso, A

    2011-01-01

    Purpose: The calculation of patient-specific dose distribution can be achieved by Monte Carlo simulations or by analytical methods. In this study, FLUKA Monte Carlo code has been considered for use in nuclear medicine dosimetry. Up to now, FLUKA has mainly been dedicated to other fields, namely high energy physics, radiation protection, and hadrontherapy. When first employing a Monte Carlo code for nuclear medicine dosimetry, its results concerning electron transport at energies typical of nuclear medicine applications need to be verified. This is commonly achieved by means of calculation of a representative parameter and comparison with reference data. Dose point kernel (DPK), quantifying the energy deposition all around a point isotropic source, is often the one. Methods: FLUKA DPKS have been calculated in both water and compact bone for monoenergetic electrons (10-3 MeV) and for beta emitting isotopes commonly used for therapy ((89)Sr, (90)Y, (131)I, (153)Sm, (177)Lu, (186)Re, and (188)Re). Point isotropic...

  4. CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

    Directory of Open Access Journals (Sweden)

    G. R. Berdiyorov

    2016-12-01

    Full Text Available Decoration of graphene with metals and metal-oxides is known to be one of the effective methods to enhance gas sensing and catalytic properties of graphene. We use density functional theory in combination with the nonequilibrium Green’s function formalism to study the conductance response of Fe-doped graphene nanoribbons to CO2 gas adsorption. A single Fe atom is either adsorbed on graphene’s surface (aFe-graphene or it substitutes the carbon atom (sFe-graphene. Metal atom doping reduces the electronic transmission of pristine graphene due to the localization of electronic states near the impurities. The reduction in the transmission is more pronounced in the case of aFe-graphene. In addition, the aFe-graphene is found to be less sensitive to the CO2 molecule attachment as compared to the sFe-graphene system. Pristine graphene is also found to be less sensitive to the molecular adsorption. Since the change in the conductivity is one of the main outputs of sensors, our findings will be useful in developing graphene-based solid-state gas sensors.

  5. Benchmark calculations for electron-impact excitation and ionization of beryllium

    Science.gov (United States)

    Zatsarinny, Oleg; Bartschat, Klaus; Fursa, Dmitry V.; Bray, Igor

    2016-09-01

    The B-spline R-matrix and the convergent close-coupling methods are used to study electron collisions with neutral beryllium for energies from threshold to 100 eV. Coupling to the target continuum significantly affects the results for transitions from the ground state, but to a lesser extent the strong transitions between excited states. Cross sections are presented for selected transitions between low-lying physical bound states of beryllium, as well as for elastic scattering, momentum transfer, and ionization. The present cross sections for transitions from the ground state from the two methods are in excellent agreement with each other, and also with previous results based on nonperturbative convergent pseudostate and time-dependent close-coupling models. The elastic cross section at low energies is dominated by a shape resonance. The ionization from the (2 s 2 p) 3 P and (2 s 2 p) 1 P states strongly depends on the respective term. The current predictions represent an extensive set of electron scattering data for neutral beryllium, which should be sufficient for most modeling applications. This work was supported by the United States National Science Foundation (OZ and KB) and the Australian Research Council (DVF and IB).

  6. CO2 adsorption on Fe-doped graphene nanoribbons: First principles electronic transport calculations

    Science.gov (United States)

    Berdiyorov, G. R.; Abdullah, H.; Al Ezzi, M.; Rakhmatullaeva, G. V.; Bahlouli, H.; Tit, N.

    2016-12-01

    Decoration of graphene with metals and metal-oxides is known to be one of the effective methods to enhance gas sensing and catalytic properties of graphene. We use density functional theory in combination with the nonequilibrium Green's function formalism to study the conductance response of Fe-doped graphene nanoribbons to CO2 gas adsorption. A single Fe atom is either adsorbed on graphene's surface (aFe-graphene) or it substitutes the carbon atom (sFe-graphene). Metal atom doping reduces the electronic transmission of pristine graphene due to the localization of electronic states near the impurities. The reduction in the transmission is more pronounced in the case of aFe-graphene. In addition, the aFe-graphene is found to be less sensitive to the CO2 molecule attachment as compared to the sFe-graphene system. Pristine graphene is also found to be less sensitive to the molecular adsorption. Since the change in the conductivity is one of the main outputs of sensors, our findings will be useful in developing graphene-based solid-state gas sensors.

  7. R-matrix with Pseudo-States Calculations for Electron Impact Excitation of Helium.

    Science.gov (United States)

    Bartschat, Klaus

    1998-05-01

    We have extended our previous R-matrix with pseudo-states work on electron impact excitation of the n=2 states of helium [1] to include transitions to the physical n=3 states. The predictions for total cross sections from both the ground state and the metastable (1s2s)^1,3S states agree very well with the convergent-close-coupling results of Fursa and Bray [2], while some disagreement remains with the recent experimental data of Lagus et al. [3]. However, excellent agreement between theory and experiment [2,4] is obtained for various electron impact coherence parameters, particularly for excitation of the 3^1,3D states. 1. K. Bartschat, E.T. Hudson, M.P. Scott, P.G. Burke, and V.M. Burke, 1. Phys. Rev. A 54 (1996), R998-1001; J. Phys. B29 (1996), 2875 & 5513 2. D.V. Fursa and I. Bray, J. Phys. B 30 (1997), 757-785 3. M.E. Lagus, J.B. Boffard, L.W. Anderson, and C.C. Lin, Phys. Rev. 3. A 53 (1996), 1505-18 4. A. Crowe (1997), private communication

  8. Quantum chemical calculations of bond dissociation energies for COOH scission and electronic structure in some acids

    Institute of Scientific and Technical Information of China (English)

    Zeng Hui; Zhao Jun; Xiao Xun

    2013-01-01

    Quantum chemical calculations are performed to investigate the equilibrium C-COOH bond distances and the bond dissociation energies (BDEs) for 15 acids.These compounds are studied by utilizing the hybrid density functional theory (DFT) (B3LYP,B3PW91,B3P86,PBE1PBE) and the complete basis set (CBS-Q) method in conjunction with the 6-31 lG** basis as DFT methods have been found to have low basis sets sensitivity for small and medium molecules in our previous work.Comparisons between the computational results and the experimental values reveal that CBS-Q method,which can produce reasonable BDEs for some systems in our previous work,seems unable to predict accurate BDEs here.However,the B3P86 calculated results accord very well with the experimental values,within an average absolute error of 2.3 kcal/mol.Thus,B3P86 method is suitable for computing the reliable BDEs of C-COOH bond for carboxylic acid compounds.In addition,the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of studied compounds are estimated,based on which the relative thermal stabilities of the studied acids are also discussed.

  9. Effects of d-electrons in pseudopotential screened-exchange density functional calculations

    Science.gov (United States)

    Lee, Byounghak; Wang, Lin-Wang; Canning, Andrew

    2008-06-01

    We report a theoretical study on the role of shallow d states in the screened-exchange local density approximation (sX-LDA) band structure of binary semiconductor systems. We found that inaccurate pseudo-wave functions can lead to (1) an overestimation of the screened-exchange interaction between the localized d states and the delocalized higher energy s and p states, and (2) an underestimation of the screened-exchange interaction between the d states. The resulting sX-LDA band structures have substantially smaller band gaps compared with experiments. We correct the pseudo-wave functions of d states by including the semicore s and p states of the same shell in the valence states. The correction of pseudo-wave functions yields band gaps and d-state binding energies in good agreement with experiments and the full potential linearized augmented plane wave sX-LDA calculations. Compared with the quasiparticle GW method, our sX-LDA results shows not only similar quality on the band gaps but also much better d-state binding energies. Combined with its capability of ground-state structure calculation, the sX-LDA is expected to be a valuable theoretical tool for the II-VI and III-V (especially the III-N) bulk semiconductors and nanostructure studies.

  10. Accurate spectroscopic calculations of 21 electronic states of ClO radical including transition properties

    Science.gov (United States)

    Wang, Xinxin; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2016-08-01

    The potential energy curves were calculated for the 21 states (X2Π, A2Π, 32Π, 42Π, 52Π, 12Σ+, 22Σ+, 32Σ+, 12Σ-, 22Σ-, 32Σ-, 12Δ, 22Δ, 32Δ, 12Φ, 14Σ+, a4Σ-, 24Σ-, 14Π, 24Π and 14Δ), which originated from the two lowest dissociation channels of ClO radical. The calculations were done for internuclear separations approximately from 0.08 to 1.10 nm using the CASSCF method, which was followed by the icMRCI approach with the aug-cc-pV5Z basis set. Of these 21 states, the 14Π, 24Π, 32Δ, 42Π, 52Π, 12Φ, 32Σ+, 14Δ and 24Σ- states are repulsive. The 12Δ, 12Σ-, 14Σ+, 22Σ-, 12Σ+, 22Σ+, 22Δ and 32Σ- states are very weakly bound. Only the A2Π state has one barrier. The avoided crossing exists between the A2Π and the 32Π state. However, the avoided crossing does not generate any double wells. Core- valence correlation correction was accounted for at the level of an aug-cc-pCVQZ basis set. Scalar relativistic correction was included by the third-order Douglas-Kroll Hamiltonian approximation at the level of an aug-cc-pVQZ basis set. All the potential energy curves were extrapolated to the complete basis set limit. The spectroscopic parameters were determined. The 12Σ-, 22Σ-, 32Σ- and 14Σ+ states may be very difficult to be detected in an experiment, since each of these Λ-S states has only one or two vibrational states. The Franck-Condon factors and radiative lifetimes were calculated for several low vibrational levels of the A2Π - X2Π, 32Π - a4Σ-, 22Δ - a4Σ- and 32Σ- - 12Σ- transitions. The spin-orbit coupling effect on the spectroscopic parameters of the X2Π, A2Π, 32Π, a4Σ- and 22Σ+ states were discussed. The spectroscopic properties reported here can be expected to be reliably predicted ones.

  11. Ab initio effective core potentials including relativistic effects and their application to the electronic structure calculations of heavy atoms and molecules

    Energy Technology Data Exchange (ETDEWEB)

    Lee, Y.S.

    1977-11-01

    The effects of the 4f shell of electrons and the relativity of valence electrons are compared. The effect of 4f shell (lanthanide contraction) is estimated from the numerical Hartree-Fock (HF) calculations of pseudo-atoms corresponding to Hf, Re, Au, Hg, Tl, Pb and Bi without 4f electrons and with atomic numbers reduced by 14. The relativistic effect estimated from the numerical Dirac-Hartree-Fock (DHF) calculations of those atoms is comparable in the magnitude with that of the 4f shell of electrons. Both are larger for 6s than for 5d or 6p electrons. The various relativistic effects on valence electrons are discussed in detail to determine the proper level of the approximation for the valence electron calculations of systems with heavy elements. An effective core potential system has been developed for heavy atoms in which relativistic effects are included in the effective potentials.

  12. Effects of carbon doping on the electronic properties of boron nitride nanotubes: Tight binding calculation

    Science.gov (United States)

    Chegel, Raad

    2016-10-01

    The electronic properties of pure and carbon doped zigzag and armchair Boron Nitride Nanotubes (BNNTs) have been investigated based on tight binding formalism. It was found that the band gap is reduced due to substitution of Boron or Nitrogen atoms by carbon atoms and the doping effects of B- and N-substituted BNNTs are different. The applied electric field converts the carbon doped BNNTs from semiconductor to metal. The gap energy reduction shows an identical dependence to electric field and doping for both armchair and zigzag carbon doped BNNTs. Our results indicate that the band gap of carbon doped BNNTs is a function of the Impurity concentration, electric field strength and the direction between the electric field and dopant location. The band gap for C-doped BNNTs with four carbon atoms decreases linearly but for two carbon atoms, it is constant at first then decreases linearly.

  13. First-Principles Calculations of Structures and Electronic Properties of Solid Pentaerythritol under Pressure

    Institute of Scientific and Technical Information of China (English)

    LU Lai-Yu; WEI Dong-Qing; CHEN Xiang-Rong; JI Guang-Fu

    2008-01-01

    Structures and electronic properties of the pentaerythritol (PE) crystal under volume compression up to 0.85Vo are studied by E - V fitting method using density functional theory (DFT). The compression dependences of the cell volumes, lattice constants, and molecular geometries of solid PE are presented and discussed. It is found that the solid PE presents anisotropy along a- and c-axes, and the c axis is the most compressible. Decreasing anisotropy ratio (c/a) with elevating compression suggests an enhancement of the vdW interaction with increasing compression. The C-C and C-H bonds are significantly reduced under compression, which may be related to the sensitivity. The solid PE has indirect band gap (X - C) in the range of the researched compression and the band gap is decreased with compression.

  14. Singlet oxygen generation in PUVA therapy studied using electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Serrano-Perez, Juan Jose; Olaso-Gonzalez, Gloria; Merchan, Manuela [Instituto de Ciencia Molecular, Universitat de Valencia, Apartado 22085, ES-46071 Valencia (Spain); Serrano-Andres, Luis, E-mail: Luis.Serrano@uv.es [Instituto de Ciencia Molecular, Universitat de Valencia, Apartado 22085, ES-46071 Valencia (Spain)

    2009-06-12

    The ability of furocoumarins to participate in the PUVA (Psoralen + UV-A) therapy against skin disorders and some types of cancer, is analyzed on quantum chemical grounds. The efficiency of the process relies on its capability to populate its lowest triplet excited state, and then either form adducts with thymine which interfere DNA replication or transfer its energy, generating singlet molecular oxygen damaging the cell membrane in photoactivated tissues. By determining the spin-orbit couplings, shown to be the key property, in the intersystem crossing yielding the triplet state of the furocoumarin, the electronic couplings in the triplet-triplet energy transfer process producing the singlet oxygen, and the reaction rates and lifetimes, the efficiency in the phototherapeutic action of the furocoumarin family is predicted as: khellin < 5-methoxypsoralen (5-MOP) < 8-methoxypsoralen (8-MOP) < psoralen < 4,5',8-trimethylpsoralen (TMP) < 3-carbethoxypsoralen (3-CPS), the latter being the most efficient photosensitizer and singlet oxygen generator.

  15. GPAW - massively parallel electronic structure calculations with Python-based software

    DEFF Research Database (Denmark)

    Enkovaara, Jussi; Romero, Nichols A.; Shende, Sameer

    2011-01-01

    popular choice. While dynamic, interpreted languages, such as Python, can increase the effciency of programmer, they cannot compete directly with the raw performance of compiled languages. However, by using an interpreted language together with a compiled language, it is possible to have most...... of the productivity enhancing features together with a good numerical performance. We have used this approach in implementing an electronic structure simulation software GPAW using the combination of Python and C programming languages. While the chosen approach works well in standard workstations and Unix...... environments, massively parallel supercomputing systems can present some challenges in porting, debugging and profiling the software. In this paper we describe some details of the implementation and discuss the advantages and challenges of the combined Python/C approach. We show that despite the challenges...

  16. First-principles calculations for electronic,optical and thermodynamic properties of ZnS

    Institute of Scientific and Technical Information of China (English)

    Hu CuiE; Zeng Zhao-Yi; Cheng Yan; Chen Xiang-Rong; Cai Ling-Cang

    2008-01-01

    The electronic,optical and thermodynamic properties of ZnS in the zinc-blende(ZB)and wurtzite(WZ)structures are investigated by using the plane-wave pseudopotential density functional theory(DFT).The results obtained are consistent with other theoretical results and the available experimental data.When the pressures are above 20.5 and 27 GPa,the ZB-ZnS and the WZ-ZnS are converted into indirect gap semiconductors,respectively.The critical point structure of the frequency-dependent complex dielectric function is investigated and analysed to identify the optical transitions.Moreover,the values of heat capacity Cv and Debye temperature ⊙ at different pressures and different temperatures are also obtained successfully.

  17. Electronic Structure and Elastic Properties of Ti3AlC from First-Principles Calculations

    Institute of Scientific and Technical Information of China (English)

    DU Yu-Lei

    2009-01-01

    We perform a first-principles study on the electronic structure and elastic properties of Ti3AlC with an antiper-ovskite structure. The absence of band gap at the Fermi level and the finite value of the density of states at the Fermi energy reveal the metallic behavior of this compound. The elastic constants of Ti_3AlC are derived yielding c_(11)=356 GPa, c_(12)= 55 GPa, c_(44)=157 GPa. The bulk modulus B, shear modulus G and Young's modulus E are determined to be 156, 151 and 342 GPa, respectively. These properties are compared with those of Ti_3AlC_2 and Ti_2AlC with a layered structure in the Ti-Al-C system and Fe_3AlC with the same antiperovskite structure.

  18. Vibrational, structural and electronic study of a pyridinium salt assisted by SXRD studies and DFT calculations

    Science.gov (United States)

    Labra-Vázquez, Pablo; Palma-Contreras, Miguel; Santillan, Rosa; Farfán, Norberto

    2017-03-01

    The molecular structure of 1-[2-oxo-2-(2-pyridinyl)ethyl]pyridinium iodide (C12H11IN2O) is discussed using an experimental (FT-IR/ATR, NMR, SXRD) and theoretical (DFT, B3LYP/6-311G**) approach. Compound 2 crystallized in the monoclinic P21/c space group with 4 molecules per unit cell and unit cell dimensions a = 7.5629 Å (3), b = 21.5694 Å (7), c = 7.8166 Å (3). The crystal packing is governed by ion-dipole contacts and π-π stacking. High electrostatic potential at the ethanone hydrogens was derived from DFT calculations, further explaining the acidity and reactivity of the molecule as a Michael donor.

  19. Electronic structure of interstitial hydrogen in lutetium oxide from DFT+U calculations and comparison study with μ SR spectroscopy

    Science.gov (United States)

    da Silva, E. Lora; Marinopoulos, A. G.; Vieira, R. B. L.; Vilão, R. C.; Alberto, H. V.; Gil, J. M.; Lichti, R. L.; Mengyan, P. W.; Baker, B. B.

    2016-07-01

    The electronic structure of hydrogen impurity in Lu2O3 was studied by first-principles calculations and muonium spectroscopy. The computational scheme was based on two methods which are well suited to treat defect calculations in f -electron systems: first, a semilocal functional of conventional density-functional theory (DFT) and secondly a DFT+U approach which accounts for the on-site correlation of the 4 f electrons via an effective Hubbard-type interaction. Three different types of stable configurations were found for hydrogen depending upon its charge state. In its negatively charged and neutral states, hydrogen favors interstitial configurations residing either at the unoccupied sites of the oxygen sublattice or at the empty cube centers surrounded by the lanthanide ions. In contrast, the positively charged state stabilized only as a bond configuration, where hydrogen binds to oxygen ions. Overall, the results between the two methods agree in the ordering of the formation energies of the different impurity configurations, though within DFT+U the charge-transition (electrical) levels are found at Fermi-level positions with higher energies. Both methods predict that hydrogen is an amphoteric defect in Lu2O3 if the lowest-energy configurations are used to obtain the charge-transition, thermodynamic levels. The calculations of hyperfine constants for the neutral interstitial configurations show a predominantly isotropic hyperfine interaction with two distinct values of 926 MHz and 1061 MHz for the Fermi-contact term originating from the two corresponding interstitial positions of hydrogen in the lattice. These high values are consistent with the muonium spectroscopy measurements which also reveal a strongly isotropic hyperfine signature for the neutral muonium fraction with a magnitude slightly larger (1130 MHz) from the ab initio results (after scaling with the magnetic moments of the respective nuclei).

  20. Comparison of equilibrium ohmic and nonequilibrium swarm models for monitoring conduction electron evolution in high-altitude EMP calculations

    Science.gov (United States)

    Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric; Ji, Wei

    2016-10-01

    Atmospheric electromagnetic pulse (EMP) events are important physical phenomena that occur through both man-made and natural processes. Radiation-induced currents and voltages in EMP can couple with electrical systems, such as those found in satellites, and cause significant damage. Due to the disruptive nature of EMP, it is important to accurately predict EMP evolution and propagation with computational models. CHAP-LA (Compton High Altitude Pulse-Los Alamos) is a state-of-the-art EMP code that solves Maxwell's equations for gamma source-induced electromagnetic fields in the atmosphere. In EMP, low-energy, conduction electrons constitute a conduction current that limits the EMP by opposing the Compton current. CHAP-LA calculates the conduction current using an equilibrium ohmic model. The equilibrium model works well at low altitudes, where the electron energy equilibration time is short compared to the rise time or duration of the EMP. At high altitudes, the equilibration time increases beyond the EMP rise time and the predicted equilibrium ionization rate becomes very large. The ohmic model predicts an unphysically large production of conduction electrons which prematurely and abruptly shorts the EMP in the simulation code. An electron swarm model, which implicitly accounts for the time evolution of the conduction electron energy distribution, can be used to overcome the limitations exhibited by the equilibrium ohmic model. We have developed and validated an electron swarm model previously in Pusateri et al. (2015). Here we demonstrate EMP damping behavior caused by the ohmic model at high altitudes and show improvements on high-altitude, upward EMP modeling obtained by integrating a swarm model into CHAP-LA.