WorldWideScience

Sample records for calculated electron affinities

  1. Hyperspherical Calculations on Electron Affinity and Geometry for Li-and Na-

    Institute of Scientific and Technical Information of China (English)

    HAN Hui-Li; ZHANG Xian-zhou; SHI Ting-Yun

    2007-01-01

    Using a model potential to describe the interaction between the core and the valence electron,we perform hyperspherical calculations for electron affinity and geometry of the weakly bound Li-and Na-systems.In ourcalculation.channel functions are expanded in terms of B-splines.Using the special properties of B-splines,we make the knot distributions more precisely,characterizing the behaviour of channel functions.This improves the convergence greatly.Our results are in good agreement with the other theoretical and experimental values.

  2. DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    Adiabatic and vertical ionization potentials (IPs) and valence electron affinities (EAs) of alaninamide in gas phase have been determined using density functional theory (BLYP, B3LYP, B3P86) methods with 6-311++G(d, p) basis set, respectively. IPs and EAs of alaninamide in solutions have been calculated at the B3LYP/6-311++G(d, p) level. Five possible conformers of alaninamide and their charged states have been optimized employing density functional theory B3LYP method with 6-311++(d, p) basis set, respectively.

  3. Electron affinity of (7)Li calculated with the inclusion of nuclear motion and relativistic corrections.

    Science.gov (United States)

    Stanke, Monika; Kedziera, Dariusz; Bubin, Sergiy; Adamowicz, Ludwik

    2007-10-01

    Explicitly correlated Gaussian functions have been used to perform very accurate variational calculations for the ground states of (7)Li and (7)Li(-). The nuclear motion has been explicitly included in the calculations (i.e., they have been done without assuming the Born-Oppenheimer (BO) approximation). An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. This led to a noticeable improvement of the previously determined variational upper bound to the nonrelativistic energy of Li(-). The Li energy obtained in the calculations matches those of the most accurate results obtained with Hylleraas functions. The finite-mass (non-BO) wave functions were used to calculate the alpha(2) relativistic corrections (alpha=1c). With those corrections and the alpha(3) and alpha(4) corrections taken from Pachucki and Komasa [J. Chem. Phys. 125, 204304 (2006)], the electron affinity (EA) of (7)Li was determined. It agrees very well with the most recent experimental EA. PMID:17919011

  4. Core-Polarization and Relativistic Effects in Electron Affinity Calculations for Atoms: A Complex Angular Momentum Investigation

    CERN Document Server

    Felfli, Z

    2015-01-01

    Core-polarization interactions are investigated in low-energy electron elastic scattering from the atoms In,Sn,Eu,Au and At through the calculation of their electron affinities. The complex angular momentum method wherein is embedded the vital electron-electron correlations is used. The core-polarization effects are studied through the well investigated rational function approximation of the Thomas-Fermi potential,which can be analytically continued into the complex plane. The EAs are extracted from the large resonance peaks in the calculated low-energy electron atom scattering total cross sections and compared with those from measurements and sophisticated theoretical methods. It is concluded that when the electron-electron correlation effects and core polarization interactions are accounted for adequately the importance of relativity on the calculation of the electron affinities of atoms can be assessed. For At, relativistic effects are estimated to contribute a maximum of about 3.6 percent to its (non-rela...

  5. 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.

  6. Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations.

    Science.gov (United States)

    Su, Neil Qiang; Xu, Xin

    2016-05-10

    Recently, we have developed an integration approach for the calculations of ionization potentials (IPs) and electron affinities (EAs) of molecular systems at the level of second-order Møller-Plesset (MP2) (Su, N. Q.; Xu, X. J. Chem. Theory Comput. 11, 4677, 2015), where the full MP2 energy gradient with respect to the orbital occupation numbers was derived but only at integer occupations. The theory is completed here to cover the fractional occupation systems, such that Slater's transition state concept can be used to have accurate predictions of IPs and EAs. Antisymmetrized Goldstone diagrams have been employed for interpretations and better understanding of the derived equations, where two additional rules were introduced in the present work specifically for hole or particle lines with fractional occupation numbers.

  7. Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations.

    Science.gov (United States)

    Su, Neil Qiang; Xu, Xin

    2016-05-10

    Recently, we have developed an integration approach for the calculations of ionization potentials (IPs) and electron affinities (EAs) of molecular systems at the level of second-order Møller-Plesset (MP2) (Su, N. Q.; Xu, X. J. Chem. Theory Comput. 11, 4677, 2015), where the full MP2 energy gradient with respect to the orbital occupation numbers was derived but only at integer occupations. The theory is completed here to cover the fractional occupation systems, such that Slater's transition state concept can be used to have accurate predictions of IPs and EAs. Antisymmetrized Goldstone diagrams have been employed for interpretations and better understanding of the derived equations, where two additional rules were introduced in the present work specifically for hole or particle lines with fractional occupation numbers. PMID:27010405

  8. Graded electron affinity electron source

    Energy Technology Data Exchange (ETDEWEB)

    Shaw, J.L.; Gray, H.F.; Jensen, K.L.; Jung, T.M. [Naval Research Laboratory, Washington, DC 20375 (United States)

    1996-05-01

    We describe a new electron source using electric field and low electron affinity semiconductor materials to bring charge to potential energy levels near the vacuum level while still in the solid. The basic idea involves moving some of the potential barrier from the surface to the bulk, and distributing the barrier over a thin layer below the surface. In so doing, the emission physics is changed fundamentally from a quantum mechanical tunneling process largely controlled by surface properties to a classical transport process largely controlled by the band structure of a wide bandgap semiconductor. The composition of the thin layer below the surface would be graded such that the conduction band minimum changes from an energy close to the substrate Fermi level to an energy significantly closer to the vacuum level. Electrons from the substrate would be drawn into the graded composition layer with an electric field produced by a pointed emitter structure and extraction gate similar to that used in field emitter arrays. Relative to a conventional field emitter array, the new source is expected to require lower extraction fields and exhibit improved emission uniformity, stability, and noise. The {ital I}{endash}{ital V} characteristics are not Fowler{endash}Nordheim and may include a saturation effect at high current densities that could be engineered to improve reliability and uniformity. The group III nitrides can be grown with a continuous range of composition that provides the range of electron affinity needed to produce the proposed electronic structure. {copyright} {ital 1996 American Vacuum Society}

  9. 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.

  10. 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,...

  11. Communication: Revised electron affinity of SF6 from kinetic data.

    OpenAIRE

    Troe, J.; Miller, T; Viggiano, A.

    2012-01-01

    Previously determined experimental data for thermal attachment of electrons to SF 6 and thermal detachment from SF 6 − over the range 590–670 K are reevaluated by a third-law analysis. Recent high precision calculations of SF 6 − harmonic frequences and anharmonicities (for several of the modes) lead to considerable changes in modeled vibrational partition functions which then have to be accommodated for by a smaller value of the derived adiabatic electron affinity EA of SF 6 . The previously...

  12. Electron affinities of atoms, molecules, and radicals

    International Nuclear Information System (INIS)

    We review briefly but comprehensively the theoretical, semiempirical and experimental methods employed to determine electron affinities (EAs) of atoms, molecules and radicals, and summarize the EA data obtained by these methods. The detailed processes underlying the principles of the experimental methods are discussed very briefly. It is, nonetheless, instructive to recapitulate the definition of EA and those of the related quantities, namely, the vertical detachment energy, VDE, and the vertical attachment energy, VAE. The EA of an atom is defined as the difference in total energy between the ground state of the neutral atom (plus the electron at rest at infinity) and its negative ion. The EA of a molecule is defined as the difference in energy between the neutral molecule plus an electron at rest at infinity and the molecular negative ion when both, the neutral molecules and the negative ion, are in their ground electronic, vibrational and rotational states. The VDE is defined as the minimum energy required to eject the electron from the negative ion (in its ground electronic and nuclear state) without changing the internuclear separation; since the vertical transition may leave the neutral molecule in an excited vibrational/rotational state, the VDE, although the same as the EA for atoms is, in general, different (larger than), from the EA for molecules. Similarly, the VAE is defined as the difference in energy between the neutral molecule in its ground electronic, vibrational and rotational states plus an electron at rest at infinity and the molecular negative ion formed by addition of an electron to the neutral molecule without allowing a change in the intermolecular separation of the constituent nuclei; it is a quantity appropriate to those cases where the lowest negative ion state lies above the ground states of the neutral species and is less or equal to EA

  13. Two measured completely different electron affinities for atomic Eu?

    Science.gov (United States)

    Msezane, A. Z.; Felfli, Z.

    2016-05-01

    Recently, the electron affinity (EA) of atomic Eu was measured to be 0.116?eV. This value is in outstanding agreement with the theoretically calculated values using the Regge pole and MCDF-RCI methods. Previously, the EA of Eu was measured to be 1.053 eV. In an attempt to resolve the discrepancy between the two measured values, we have adopted the complex angular momentum (CAM) method and investigated in the electron energy range 0.11 eV methane to methanol without CO2 emission. These new results call for immediate experimental and theoretical verification.

  14. Electron Affinities of the Early Lanthanide Monoxide Molecules

    Institute of Scientific and Technical Information of China (English)

    Chao-xian Chi; Hua Xie; Ran Cong; Zi-chao Tang; Ming-fei Zhou

    2011-01-01

    The photoelectron imagings of LaO-,CeO-,PRO-,and NdO- at 1064 nm are reported.The well resolved photoelectron spectra allow the electron affinities to be determined as 0.99(1) eV for LaO,1.00(1) eV for CeO,1.00(1) eV for PrO,and 1.01(1) eV for NdO,respectively.Density functional calculations and natural atomic orbital analyses show that the 4f electrons tend to be localized and suffer little from the charge states of the molecules.The photodetached electron mainly originates from the 6s orbital of the metals.The ligand field theory with the δ=2 assumption is still an effective method to analyze the ground states of the neutral and anionic lanthanide monoxides.

  15. 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.

  16. Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods.

    Science.gov (United States)

    Dolgounitcheva, O; Díaz-Tinoco, Manuel; Zakrzewski, V G; Richard, Ryan M; Marom, Noa; Sherrill, C David; Ortiz, J V

    2016-02-01

    Comparison of ab initio electron-propagator predictions of vertical ionization potentials and electron affinities of organic, acceptor molecules with benchmark calculations based on the basis set-extrapolated, coupled cluster single, double, and perturbative triple substitution method has enabled identification of self-energy approximations with mean, unsigned errors between 0.1 and 0.2 eV. Among the self-energy approximations that neglect off-diagonal elements in the canonical, Hartree-Fock orbital basis, the P3 method for electron affinities, and the P3+ method for ionization potentials provide the best combination of accuracy and computational efficiency. For approximations that consider the full self-energy matrix, the NR2 methods offer the best performance. The P3+ and NR2 methods successfully identify the correct symmetry label of the lowest cationic state in two cases, naphthalenedione and benzoquinone, where some other methods fail. PMID:26730459

  17. 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

  18. Extremely high negative electron affinity of diamond via magnesium adsorption

    OpenAIRE

    O'Donnell, Kane M.; Edmonds, Mark T.; Tadich, Anton; Thomsen, Lars; Stacey, Alastair; Schenk, Alex; Pakes, Chris I.; Ley, Lothar

    2015-01-01

    We report large negative electron affinity (NEA) on diamond (100) using magnesium adsorption on a previously oxygen-terminated surface. The measured NEA is up to $(-2.01\\pm0.05)$ eV, the largest reported negative electron affinity to date. Despite the expected close relationship between the surface chemistry of Mg and Li species on oxygen-terminated diamond, we observe differences in the adsorption properties between the two. Most importantly, a high-temperature annealing step is not required...

  19. 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.

  20. 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

  1. Protein-protein binding affinities calculated using the LIE method

    OpenAIRE

    Andberg, Tor Arne Heim

    2011-01-01

    Absolute binding free energies for the third domain of the turkey ovomucoid inhibitor in complex with Streptomyces griseus proteinase B and porcine pancreatic elastase has been calculated using the linear interaction energy method.

  2. 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

  3. 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.

  4. Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model

    OpenAIRE

    Muddana, Hari S.; Gilson, Michael K.

    2012-01-01

    The prediction of protein-ligand binding affinities is of central interest in computer-aided drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies suggesting that available force fields may be a key source of error motivate the present study, which reports the first mining minima (M2) binding affinity calculations based on a quantum mechanical energy model, rather than an empirical force field. We apply a semi-empirical quantum-mechanical energy functi...

  5. 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.

  6. 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)

  7. 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.

  8. Electron emission from conduction band of heavily phosphorus doped diamond negative electron affinity surface

    Science.gov (United States)

    Yamada, Takatoshi; Masuzawa, Tomoaki; Mimura, Hidenori; Okano, Ken

    2016-02-01

    Hydrogen (H)-terminated surfaces of diamond have attracted significant attention due to their negative electron affinity (NEA), suggesting high-efficiency electron emitters. Combined with n-type doping technique using phosphorus (P) as donors, the unique NEA surface makes diamond a promising candidate for vacuum cold-cathode applications. However, high-electric fields are needed for the electron emission from the n-type doped diamond with NEA. Here we have clarified the electron emission mechanism of field emission from P-doped diamond having NEA utilizing combined ultraviolet photoelectron spectroscopy/field emission spectroscopy (UPS/FES). An UP spectrum has confirmed the NEA of H-terminated (1 1 1) surface of P-doped diamond. Despite the NEA, electron emission occurs only when electric field at the surface exceeds 4.2  ×  106 V cm-1. Further analysis by UPS/FES has revealed that the emitted energy level is shifted, indicating that the electron emission mechanism of n-type diamond having NEA surface does not follow a standard field emission theory, but is dominated by potential barrier formed within the diamond due to upward band bending. The reduction of internal barrier is the key to achieve high-efficiency electron emitters using P-doped diamond with NEA, of which application ranges from high-resolution electron spectroscopy to novel vacuum nanoelectronics devices.

  9. Calculation of electron-helium scattering

    Energy Technology Data Exchange (ETDEWEB)

    Fursa, D.V.; Bray, I.

    1994-11-01

    We present the Convergent Close-Coupling (CCC) theory for the calculation of electron-helium scattering. We demonstrate its applicability at a range of projectile energies of 1.5 to 500 eV to scattering from the ground state to n {<=}3 states. Excellent agreement with experiment is obtained with the available differential, integrated, ionization, and total cross sections, as well as with the electron-impact coherence parameters up to and including the 3{sup 3} D state excitation. Comparison with other theories demonstrates that the CCC theory is the only general reliable method for the calculation of electron helium scattering. (authors). 66 refs., 2 tabs., 24 figs.

  10. Semidirect algorithms in electron propagator calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zakrzewski, V.G.; Ortiz, J.V. [Univ. of New Mexico, Albuquerque, NM (United States)

    1994-12-31

    Electron propagator calculations have been executed with a semi-direct algorithm that generates only a subset of transformed electron repulsion integrals and that takes advantage of Abelian point group symmetry. Diagonal self-energy expressions that are advantageous for large molecules are employed. Illustrative calculations with basis sets in excess of 200 functions include evaluations of the ionization energies of C{sup 2{minus}}{sub 7} and Zn(C{sub 5}H{sub 5}){sub 2}. In the former application, a bound dianion is obtained for a D{sub 3h} structure. In the latter, many final states of the same symmetry are calculated without difficulty.

  11. Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions

    Science.gov (United States)

    Chen, Xiaolin; Luo, Zhihong; Li, Jiaming; Ning, Chuangang

    2016-05-01

    Ionization potential (IP) is defined as the amount of energy required to remove the most loosely bound electron of an atom, while electron affinity (EA) is defined as the amount of energy released when an electron is attached to a neutral atom. Both IP and EA are critical for understanding chemical properties of an element. In contrast to accurate IPs and structures of neutral atoms, EAs and structures of negative ions are relatively unexplored, especially for the transition metal anions. Here, we report the accurate EA value of Fe and fine structures of Fe‑ using the slow electron velocity imaging method. These measurements yield a very accurate EA value of Fe, 1235.93(28) cm‑1 or 153.236(34) meV. The fine structures of Fe‑ were also successfully resolved. The present work provides a reliable benchmark for theoretical calculations, and also paves the way for improving the EA measurements of other transition metal atoms to the sub cm‑1 accuracy.

  12. 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.

  13. 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.

  14. 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.

  15. Calculations of electron screening in muonic atoms

    International Nuclear Information System (INIS)

    The electron screening in mounic atoms (O, Al, Fe, In, Ho, Au, Th) has been calculated for p3/2, d5/2 and f7/2 levels with nμ=3/2, d5/2 and f7/2 muons up to nμ=30. Screening corrections are also given for electron configurations with holes in the K and L3 shell. (orig.)

  16. Calculation of the enthalpies of formation and proton affinities of some isoquinoline derivatives

    Energy Technology Data Exchange (ETDEWEB)

    Namazian, Mansoor [ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra ACT 0200 (Australia)], E-mail: namazian@rsc.anu.edu.au; Coote, Michelle L. [ARC Centre of Excellence for Free-Radical Chemistry and Biotechnology, Research School of Chemistry, Australian National University, Canberra ACT 0200 (Australia)], E-mail: mcoote@rsc.anu.edu.au

    2008-12-15

    Ab initio molecular orbital theory has been used to calculate enthalpies of formation of isoquinoline, 1-hydroxyisoquinoline, 5-hydroxyisoquinoline, and 1,5-dihydroxyisoquinoline as well as some pyridine and quinoline derivatives. The proton affinities of the four isoquinoline derivatives were also obtained. The high-level composite methods G3(MP2), G3(MP2)//B3LYP, G3//B3LYP, and CBS-QB3 have been used for this study, and the results have been compared with available experimental values. For six of the eight studied compounds, the theoretical enthalpies of formation were very close to the experimental values (to within 4.3 kJ . mol{sup -1}); where comparison was possible, the theoretical and experimental proton affinities were also in excellent agreement with one another. However, there is an extraordinary discrepancy between theory and experiment for the enthalpies of formation of 1-hydroxyisoquinoline and 1,5-dihydroxyisoquinoline, suggesting that the experimental values for these two compounds should perhaps be re-examined. We also show that popular low cost computational methods such as B3LYP and MP2 show very large deviations from the benchmark values.

  17. 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.

  18. Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions

    OpenAIRE

    Xiaolin Chen; Zhihong Luo; Jiaming Li; Chuangang Ning

    2016-01-01

    Ionization potential (IP) is defined as the amount of energy required to remove the most loosely bound electron of an atom, while electron affinity (EA) is defined as the amount of energy released when an electron is attached to a neutral atom. Both IP and EA are critical for understanding chemical properties of an element. In contrast to accurate IPs and structures of neutral atoms, EAs and structures of negative ions are relatively unexplored, especially for the transition metal anions. Her...

  19. 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.

  20. Electron propagator calculations on the ground and excited states of C60(-).

    Science.gov (United States)

    Zakrzewski, V G; Dolgounitcheva, O; Ortiz, J V

    2014-09-01

    Electron propagator calculations in two approximations—the third-order algebraic, diagrammatic construction and the outer valence Green’s function (OVGF)—have been performed on the vertical electron affinities of C60 and the vertical electron detachment energies of several states of C60(–) with a variety of basis sets. These calculations predict bound (2)T1u and (2)T1g anions, but fail to produce (2)T2u or (2)Hg anionic states that are more stable than ground-state C60. The electron affinity for the (2)Ag state is close to zero, but no definitive result on its sign has been obtained. This state may be a resonance or marginally bound anion. The OVGF prediction for the vertical electron detachment energy of (2)T1u C60(–), 2.63 eV, is in excellent agreement with recent anion photoelectron spectra. PMID:24813804

  1. Positive electron affinity of interfacial region in Polyethylene-MgO nanocomposite dielectric

    OpenAIRE

    Kubyshkina, Elena; Unge, Mikael; Jonsson, B. L. G.

    2016-01-01

    Polymer-based nanocomposite dielectrics are expected to become essential in future generations of high voltage electrical insulation. However, the physics behind their performance is not yet understood. Here we investigate electronic properties of the interfacial area in magnesium oxide-polyethylene nanocomposite. We use density functional theory to demonstrate positive electron affinity for MgO (100) and hydroxylated MgO (111) interfaces with polyethylene. We evaluate the role of silicon-bas...

  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. METHODS OF CALCULATING THE ELECTRONIC AND ATOMIC STRUCTURES OF INTERFACES

    OpenAIRE

    Sutton, A

    1985-01-01

    Methods of calculating the electronic and atomic structures of interfaces are described. An introduction to pseudopotentials and LCAO methods is given. Methods of calculating the electronic structure of an interface with a given atomic structure are considered. The feasibility of total energy calculations, in which the atomic and electronic structures are calculated simultaneously, is discussed.

  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. 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...

  6. Improving the scoring of protein-ligand binding affinity by including the effects of structural water and electronic polarization.

    Science.gov (United States)

    Liu, Jinfeng; He, Xiao; Zhang, John Z H

    2013-06-24

    Docking programs that use scoring functions to estimate binding affinities of small molecules to biological targets are widely applied in drug design and drug screening with partial success. But accurate and efficient scoring functions for protein-ligand binding affinity still present a grand challenge to computational chemists. In this study, the polarized protein-specific charge model (PPC) is incorporated into the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) method to rescore the binding poses of some protein-ligand complexes, for which docking programs, such as Autodock, could not predict their binding modes correctly. Different sampling techniques (single minimized conformation and multiple molecular dynamics (MD) snapshots) are used to test the performance of MM/PBSA combined with the PPC model. Our results show the availability and effectiveness of this approach in correctly ranking the binding poses. More importantly, the bridging water molecules are found to play an important role in correctly determining the protein-ligand binding modes. Explicitly including these bridging water molecules in MM/PBSA calculations improves the prediction accuracy significantly. Our study sheds light on the importance of both bridging water molecules and the electronic polarization in the development of more reliable scoring functions for predicting molecular docking and protein-ligand binding affinity. PMID:23651068

  7. Use of a high electron-affinity molybdenum dithiolene complex to p-dope hole-transport layers.

    Science.gov (United States)

    Qi, Yabing; Sajoto, Tissa; Barlow, Stephen; Kim, Eung-Gun; Brédas, Jean-Luc; Marder, Seth R; Kahn, Antoine

    2009-09-01

    Experimental and theoretical results are presented on the electronic structure of molybdenum tris[1,2-bis(trifluoromethyl) ethane-1,2-dithiolene] (Mo(tfd)(3)), a high electron-affinity organometallic complex that constitutes a promising candidate as a p-dopant for organic molecular semiconductors. The electron affinity of the compound, determined via inverse photoemission spectroscopy, is 5.6 eV, which is 0.4 eV larger than that of the commonly used p-dopant F(4)-TCNQ. The LUMO level of Mo(tfd)(3) is calculated to be delocalized over the whole molecule, which is expected to lead to low pinning potential. Efficient p-doping of a standard hole transport material (alpha-NPD) is demonstrated via measurements of Fermi level shifts and enhanced conductivity in alpha-NPD:1% Mo(tfd)(3). Rutherford backscattering measurements show good stability of the three-dimensional Mo(tfd)(3) molecule in the host matrix with respect to diffusion. PMID:19678703

  8. 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.

  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. Free energy calculations to estimate ligand-binding affinities in structure-based drug design.

    Science.gov (United States)

    Reddy, M Rami; Reddy, C Ravikumar; Rathore, R S; Erion, Mark D; Aparoy, P; Reddy, R Nageswara; Reddanna, P

    2014-01-01

    Post-genomic era has led to the discovery of several new targets posing challenges for structure-based drug design efforts to identify lead compounds. Multiple computational methodologies exist to predict the high ranking hit/lead compounds. Among them, free energy methods provide the most accurate estimate of predicted binding affinity. Pathway-based Free Energy Perturbation (FEP), Thermodynamic Integration (TI) and Slow Growth (SG) as well as less rigorous end-point methods such as Linear interaction energy (LIE), Molecular Mechanics-Poisson Boltzmann./Generalized Born Surface Area (MM-PBSA/GBSA) and λ-dynamics have been applied to a variety of biologically relevant problems. The recent advances in free energy methods and their applications including the prediction of protein-ligand binding affinity for some of the important drug targets have been elaborated. Results using a recently developed Quantum Mechanics (QM)/Molecular Mechanics (MM) based Free Energy Perturbation (FEP) method, which has the potential to provide a very accurate estimation of binding affinities to date has been discussed. A case study for the optimization of inhibitors for the fructose 1,6- bisphosphatase inhibitors has been described. PMID:23947646

  11. 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),.

  12. 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.

  13. 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.

  14. Electronic stopping cross sections for use in ion range calculation

    International Nuclear Information System (INIS)

    Theoretical and empirical methods of determining the electronic stopping cross sections are discussed. The values used by various authors in ion range calculations are outlined. Recommendations are made for future range calculations. (author)

  15. Calculation of electrons scattering on hydrogenic targets

    Energy Technology Data Exchange (ETDEWEB)

    Bray, I. [Flinders Univ. of South Australia, Adelaide, SA (Australia). Electronic Structure of Materials Centre; Stelbovics, A.T. [Murdoch Univ., Perth, WA (Australia). School of Mathematical and Physical Sciences

    1994-10-01

    This review is structured in the following way. Firstly, it gives an outline of the various electron scattering methods currently in use, then discusses their strengths and weaknesses, and contrast these with the Convergent Close-Coupling (CCC) method. This will be followed by a section devoted to the detailed description of the CCC method. Subsequently, various comparisons of experiment, the CCC method, and those of other available theories will be presented for a number of targets. It concentrates on issues of greatest interest, namely where treatment of the target continuum is of great importance, or where there are unresolved discrepancies with experiment. Lastly, it indicates what is considered to be outstanding problems and suggests future directions for our approach to electron scattering problems. 124 refs., 10 figs.

  16. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    is developed and compared to standard Gaussian elimination, where it is shown to be qualitatively quicker for the task of determining the block tridiagonal portion of the Green’s function matrix. The Sweep algorithm is then parallelized via a straightforward approach in order to enable moderate speedup...... and memory distribution. The well known block cyclic reduction algorithm first developed by Gene Golub is then presented and analyzed for further expanding our parallel options, and finally a new hybrid method that combines block cyclic reduction and a form of Schur complement calculation is introduced...... in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps...

  17. 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

  18. 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

  19. Sneaking Up On The Criegee Intermediate From Below: Predicted Photoelectron Spectrum Of The CH_2OO$^-$ Anion And W3-F12 Electron Affinity Of CH$_2$OO

    CERN Document Server

    Karton, Amir; Wild, Duncan Andrew

    2013-01-01

    High level ab initio calculations were undertaken on the CH$_2$OO anion and neutral species to predict the electron affinity and anion photoelectron spectrum. The electron affinity of CH$_2$OO, \\SI{0.567}{eV}, and barrier height for dissociation of CH$_2$OO$^-$ to O$^-$ and CH$_2$O}, 16.5 kJ mol$^{-1}$, are obtained by means of the W3-F12 thermochemical protocol. Two major geometric differences between the anion and neutral, being the dihedral angle of the terminal hydrogen atoms with respect to C-O-O plane, and the O-O bond length, are reflected in the predicted spectrum as pronounced vibrational progressions.

  20. Coupled-channels-optical calculation of electron-helium scattering

    International Nuclear Information System (INIS)

    Cross sections for electron impact excitation of the singlet n = 1 and 2 states of the helium atom at various energies ranging from 30-200eV are calculated using the coupled-channels optical method with the half-on-shell polarisation potential. The electron impact coherence parameters for the excitation to the 21P state are also calculated. Overall good, semiquantitative agreement with experiment is achieved. 33 refs., 1 tab., 6 figs

  1. Convergent J-matrix calculation of electron-lithium resonances

    International Nuclear Information System (INIS)

    The recently developed convergent J-matrix method is used to calculate resonances in the electron-lithium scattering cross sections (elastic, total, 22p, 32S, 32P and 32D). The positions and widths of the resonances are calculated using the poles of the S-matrix. 23 refs., 3 tabs., 2 figs

  2. Real Space Approach to Electronic-Structure Calculations

    CERN Document Server

    Tsuchida, E; Tsuchida, Eiji; Tsukada, Masaru

    1994-01-01

    We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform mesh is made possible, thus enabling us to deal with localized systems with ease. To illustrate the utility of this method, we perform an all-electron calculation of hydrogen molecule in a supercell with LDA approximation. Our method is also applicable to mesoscopic systems.

  3. 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

  4. Hypoxia-selective radiosensitization of mammalian cells by nitracrine, an electron-affinic DNA intercalator

    International Nuclear Information System (INIS)

    NC (1-nitroacridine nitracine) radiosensitization was evaluated in CHO cultures at 40C. Under hypoxia, submicromolar concentrations resulted in sensitization (SER=1.6 at μ mol dm-3). In aerobic conditions, a concentration more than 10-fold higher was required. In aerobic cultures, NC radiosensitization was independent of time of exposure. Postirradiation sensitization was not observed under hypoxia. Time dependence of NC uptake and development of radiosensitization were similar, suggesting that sensitization is due to unmetabolized drug. NC was about 1700 times more potent than misonidazole, (accounted for by the electron affinity of NC (E(1) value at pH 7 of -275 mV versus NHE)) and by its accumulation in cells to give intracellular concentrations approximately 30 times greater than in the medium. Concentrations of free NC appear to be low in AA8 cells, presumably due to DNA binding. If radioisensitization by NC is due to bound rather than free drug, it is suggested that intercalated NC can interact efficiently with DNA target radicals, despite a binding ratio in the cell, estimated as less than 1 NC molecule/400 base pairs under conditions providing efficient sensitization. (U.K.)

  5. Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

    Science.gov (United States)

    Balabanov, Nikolai B.; Peterson, Kirk A.

    2006-08-01

    Recently developed correlation consistent basis sets for the first row transition metal elements Sc-Zn have been utilized to determine complete basis set (CBS) scalar relativistic electron affinities, ionization potentials, and 4s23dn -2-4s1dn -1 electronic excitation energies with single reference coupled cluster methods [CCSD(T), CCSDT, and CCSDTQ] and multireference configuration interaction with three reference spaces: 3d4s, 3d4s4p, and 3d4s4p3d'. The theoretical values calculated with the highest order coupled cluster techniques at the CBS limit, including extrapolations to full configuration interaction, are well within 1kcal/mol of the corresponding experimental data. For the early transition metal elements (Sc-Mn) the internally contracted multireference averaged coupled pair functional method yielded excellent agreement with experiment; however, the atomic properties for the late transition metals (Mn-Zn) proved to be much more difficult to describe with this level of theory, even with the largest reference function of the present work.

  6. 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)

  7. 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.

  8. Electronic structure of crystalline uranium nitride: LCAO DFT calculations

    International Nuclear Information System (INIS)

    The results of the first LCAO DFT calculations of cohesive energy, band structure and charge distribution in uranium nitride (UN) crystal are presented and discussed. The calculations are made with the uranium atom relativistic effective core potentials, including 60, 78 and 81 electrons in the core. It is demonstrated that the chemical bonding in UN crystal has a metallic-covalent nature. Three 5f-electrons are localized on the U atom and occupy the states near the Fermi level. The metallic nature of the crystal is due to the f-character of both the valence-band top and the conduction-band bottom. The covalent bonds are formed by the interaction of 7s- and 6d-states of the uranium atom with the 2p-states of the nitrogen atom. It is shown that the inclusion of 5f-electrons in the atomic core introduces small changes in the calculated cohesive energy of UN crystal and electron charge distribution. However, the inclusion of 5s-, 5p-, 5d-electrons in the valence shell allows the better agreement with the calculated and experimental cohesive-energy value. (copyright 2008 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. 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.

  10. R-Matrix Calculations of Electron Molecule Collision Data

    International Nuclear Information System (INIS)

    Results for R-matrix calculations performed during the Coordinated Research Project (CRP) on Atomic and Molecular Data for Plasma Modelling are discussed. Electron collision problems studied include collisions with various carbon containing molecules including C2, HCCH, CH4, C2H6 and C3H8. (author)

  11. 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...

  12. Calculation of electron beam source with a variable intensity

    International Nuclear Information System (INIS)

    Calculation on an electron beam source with a variable intensity of the current on the output is presented. Such beams are planned to be used at surface metal treatment (casehardening). The problem of analysis and synthesis of source electromagnetic system is computerized with the use of display. When analysis is performed in calculated electromagnetic fields due to electrodes and solenoid, equation of motion for electron emission was solved. The synthesis (the choice of source optimal parameters) was realized by numerical experiment. The form of electrodes, their potentials, which produce electron beams with a cross section of 3 mm2 on output at 5A current have been found. It is shown that the variation of position of emitting electrode or of deflecting electrode potential could change twice the current on the source output

  13. 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.

  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. 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.

  17. Parallel adaptive mesh refinement for electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.

    1996-12-01

    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradients with multigrid preconditioning. We have parallelized our solver using an object-oriented adaptive mesh refinement framework.

  18. An Emphasis of Electron Energy Calculation in Quantum Wells

    Institute of Scientific and Technical Information of China (English)

    GAO Shao-Wen; CAO Jun-Cheng; FENG Song-Lin

    2004-01-01

    We investigate various methods for the calculation of the electron energy in semiconductor quantum wellsand focus on a matrix algorithm method. The results show better fitness of the factor -h/2 / z 1/m* (z) / z than that ofh2/2 1/m*(z) 2/ z2in the first part of the Schrodinger equation. The effect of nonparabolicity in the conduction band isalso discussed.

  19. Entanglement as Measure of Electron-Electron Correlation in Quantum Chemistry Calculations

    OpenAIRE

    Huang, Zhen; Kais, Sabre

    2005-01-01

    In quantum chemistry calculations, the correlation energy is defined as the difference between the Hartree-Fock limit energy and the exact solution of the nonrelativistic Schrodinger equation. With this definition, the electron correlation effects are not directly observable. In this report, we show that the entanglement can be used as an alternative measure of the electron correlation in quantum chemistry calculations. Entanglement is directly observable and it is one of the most striking pr...

  20. Composite electron propagator methods for calculating ionization energies

    Science.gov (United States)

    Díaz-Tinoco, Manuel; Dolgounitcheva, O.; Zakrzewski, V. G.; Ortiz, J. V.

    2016-06-01

    Accurate ionization energies of molecules may be determined efficiently with composite electron-propagator (CEP) techniques. These methods estimate the results of a calculation with an advanced correlation method and a large basis set by performing a series of more tractable calculations in which large basis sets are used with simpler approximations and small basis sets are paired with more demanding correlation techniques. The performance of several CEP methods, in which diagonal, second-order electron propagator results with large basis sets are combined with higher-order results obtained with smaller basis sets, has been tested for the ionization energies of closed-shell molecules from the G2 set. Useful compromises of accuracy and computational efficiency employ complete-basis-set extrapolation for second-order results and small basis sets in third-order, partial third-order, renormalized partial-third order, or outer valence Green's function calculations. Analysis of results for vertical as well as adiabatic ionization energies leads to specific recommendations on the best use of regular and composite methods. Results for 22 organic molecules of interest in the design of photovoltaic devices, benzo[a]pyrene, Mg-octaethylporphyrin, and C60 illustrate the capabilities of CEP methods for calculations on large molecules.

  1. Composite electron propagator methods for calculating ionization energies.

    Science.gov (United States)

    Díaz-Tinoco, Manuel; Dolgounitcheva, O; Zakrzewski, V G; Ortiz, J V

    2016-06-14

    Accurate ionization energies of molecules may be determined efficiently with composite electron-propagator (CEP) techniques. These methods estimate the results of a calculation with an advanced correlation method and a large basis set by performing a series of more tractable calculations in which large basis sets are used with simpler approximations and small basis sets are paired with more demanding correlation techniques. The performance of several CEP methods, in which diagonal, second-order electron propagator results with large basis sets are combined with higher-order results obtained with smaller basis sets, has been tested for the ionization energies of closed-shell molecules from the G2 set. Useful compromises of accuracy and computational efficiency employ complete-basis-set extrapolation for second-order results and small basis sets in third-order, partial third-order, renormalized partial-third order, or outer valence Green's function calculations. Analysis of results for vertical as well as adiabatic ionization energies leads to specific recommendations on the best use of regular and composite methods. Results for 22 organic molecules of interest in the design of photovoltaic devices, benzo[a]pyrene, Mg-octaethylporphyrin, and C60 illustrate the capabilities of CEP methods for calculations on large molecules. PMID:27305999

  2. 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.

  3. An efficient basis set representation for calculating electrons in molecules

    CERN Document Server

    Jones, Jeremiah R; Lawler, Keith V; Vecharynski, Eugene; Ibrahim, Khaled Z; Williams, Samuel; Abeln, Brant; Yang, Chao; Haxton, Daniel J; McCurdy, C William; Li, Xiaoye S; Rescigno, Thomas N

    2015-01-01

    The method of McCurdy, Baertschy, and Rescigno, J. Phys. B, 37, R137 (2004) is generalized to obtain a straightforward, surprisingly accurate, and scalable numerical representation for calculating the electronic wave functions of molecules. It uses a basis set of product sinc functions arrayed on a Cartesian grid, and yields 1 kcal/mol precision for valence transition energies with a grid resolution of approximately 0.1 bohr. The Coulomb matrix elements are replaced with matrix elements obtained from the kinetic energy operator. A resolution-of-the-identity approximation renders the primitive one- and two-electron matrix elements diagonal; in other words, the Coulomb operator is local with respect to the grid indices. The calculation of contracted two-electron matrix elements among orbitals requires only O(N log(N)) multiplication operations, not O(N^4), where N is the number of basis functions; N = n^3 on cubic grids. The representation not only is numerically expedient, but also produces energies and proper...

  4. Radial Moment Calculations of Coupled Electron-Photon Beams

    Energy Technology Data Exchange (ETDEWEB)

    FRANKE,BRIAN C.; LARSEN,EDWARD W.

    2000-07-19

    The authors consider the steady-state transport of normally incident pencil beams of radiation in slabs of material. A method has been developed for determining the exact radial moments of 3-D beams of radiation as a function of depth into the slab, by solving systems of 1-D transport equations. They implement these radial moment equations in the ONEBFP discrete ordinates code and simulate energy-dependent, coupled electron-photon beams using CEPXS-generated cross sections. Modified P{sub N} synthetic acceleration is employed to speed up the iterative convergence of the 1-D charged particle calculations. For high-energy photon beams, a hybrid Monte Carlo/discrete ordinates method is examined. They demonstrate the efficiency of the calculations and make comparisons with 3-D Monte Carlo calculations. Thus, by solving 1-D transport equations, they obtain realistic multidimensional information concerning the broadening of electron-photon beams. This information is relevant to fields such as industrial radiography, medical imaging, radiation oncology, particle accelerators, and lasers.

  5. Electron propagator calculations on linear and branched carbon cluster dianions

    Energy Technology Data Exchange (ETDEWEB)

    Zakrzewski, V.G.; Ortiz, J.V. [Univ. of New Mexico, Albuquerque, NM (United States)

    1994-12-31

    Electron propagator calculations have been performed on linear carbon cluster dianions from C{sub 7}{sup 2-} to C{sub 10}{sup 2-} and on branched C{sub 7}{sup 2-}, C{sub 9}{sup 2-} and C{sub 11}{sup 2-} structures which have a central, tricoordinate carbon bound to three branches with alternating long and short bonds. The more stable, branched isomer of C{sub 7}{sup 2-} has a positive vertical ionization energy, but the linear form does not. While linear C{sub 10}{sup 2-} is stable with respect to electron loss, it is not possible to decide from these calculations whether linear C{sub 8}{sup 2-} and C{sub 9}{sup 2-} have the same property. There is evidence that better calculations would obtain bound C{sub 8}{sup 2-} and C{sub 9}{sup 2-} species. All branched dianions have positive, vertical ionization energies. Feynman-Dyson amplitudes for dianion ionization energies display delocalized {pi} bonding, with the two terminal carbons of the longest branches making the largest contributions.

  6. Comparison of the photoemission behaviour between negative electron affinity GaAs and GaN photocathodes

    International Nuclear Information System (INIS)

    In view of the important application of GaAs and GaN photocathodes in electron sources, differences in photoemission behaviour, namely the activation process and quantum yield decay, between the two typical types of III—V compound photocathodes have been investigated using a multi-information measurement system. The activation experiment shows that a surface negative electron affinity state for the GaAs photocathode can be achieved by the necessary Cs—O two-step activation and by Cs activation alone for the GaN photocathode. In addition, a quantum yield decay experiment shows that the GaN photocathode exhibits better stability and a longer lifetime in a demountable vacuum system than the GaAs photocathode. The results mean that GaN photocathodes are more promising candidates for electron source emitter use in comparison with GaAs photocathodes. (interdisciplinary physics and related areas of science and technology)

  7. 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.

  8. Calculation of runaway electrons stopping power in ITER

    International Nuclear Information System (INIS)

    The energy loss rate of runaway electrons (RE) was analysed for ITER plasma facing components materials (Be and W). The stopping power, the energy deposition profiles, and the material erosion are estimated by using the codes MEMOS and ENDEP. The latter has been updated by including the effect of the target's polarizability. Our calculations show that this effect is significant for high RE energies and low Z materials such as Be. We also find that the conversion of the RE's magnetic energy into heat can explain the temperature rise on dump plate in JET. In the case of ITER, the calculated heat deposition due to RE is almost two times the melting threshold energy of Be but well below that of W.

  9. Calculation of electron scattering on excited states of sodium

    International Nuclear Information System (INIS)

    The results of electron-sodium scattering for the 3D → 3P transition at the projectile energy of 5 eV calculated using the Convergent Close Coupling method are presented. These include spin-resolved and spin-averaged alignment, orientation, and coherence parameters, as well as differential cross section and spin asymmetry. This calculation simultaneously produces results for the transitions 3P→3P at 6.52 eV and 3S → 3P at 8.62 eV. The three transitions are used to study the nature of the convergence in the close-coupling expansion. The results were found to be in good agreement with the existent experimental data. 15 refs., 9 figs

  10. Relativistic collision rate calculations for electron-air interactions

    International Nuclear Information System (INIS)

    The most recent data available on differential cross sections for electron-air interactions are used to calculate the avalanche, momentum transfer, and energy loss rates that enter into the fluid equations. Data for the important elastic, inelastic, and ionizing processes are generally available out to electron energies of 1--10 kev. Prescriptions for extending these cross sections to the relativistic regime are presented. The angular dependence of the cross sections is included where data is available as is the doubly differential cross section for ionizing collisions. The collision rates are computed by taking moments of the Boltzmann collision integrals with the assumption that the electron momentum distribution function is given by the Juettner distribution function which satisfies the relativistic H- theorem and which reduces to the familiar Maxwellian velocity distribution in the nonrelativistic regime. The distribution function is parameterized in terms of the electron density, mean momentum, and thermal energy and the rates are therefore computed on a two-dimensional grid as a function of mean kinetic energy and thermal energy

  11. 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...... is considered, which can be regarded as the lowest level of the GW approximation. This thesis documents the implementation of the G0W0 approximation in GPAW. It serves two purposes: First, it can be read as a manual by anyone who is interested in doing GW calculations with GPAW. All features and requirements...

  12. Theoretical study of the structures and electron affinities of the dimers and trimers of the group IB metals (Cu, Ag, and Au)

    Science.gov (United States)

    Bauschlicher, Charles W., Jr.; Langhoff, Stephen R.; Partridge, Harry

    1989-01-01

    The molecular structure of both the neutral and negatively charged diatomic and triatomic systems containing the Cu, Ag, and Au metals are determined from ab initio calculations. For the neutral triatomic systems, the lowest energy structure is found to be triangular. The relative stability of the 2A1 and 2B2 structures can be predicted simply by knowing the constituent diatomic bond distances and atomic electron affinities (EAs). The lowest energy structure is linear for all of the negative ions. For anionic clusters containing Au, the Au atom(s) preferentially occupy the terminal position(s). The EAs of the heteronuclear systems can be predicted relatively accurately from a weighted average of the corresponding homonuclear systems. Although the theoretical EAs are systematically too small, accurate predictions for the EAs of the triatomics are obtained by uniformly scaling the ab initio results using the accurate experimental EA values available for the atoms and homonuclear diatomics.

  13. Large scale affinity calculations of cyclodextrin host-guest complexes: Understanding the role of reorganization in the molecular recognition process

    OpenAIRE

    Wickstrom, Lauren; He, Peng; Gallicchio, Emilio; Ronald M Levy

    2013-01-01

    Host-guest inclusion complexes are useful models for understanding the structural and energetic aspects of molecular recognition. Due to their small size relative to much larger protein-ligand complexes, converged results can be obtained rapidly for these systems thus offering the opportunity to more reliably study fundamental aspects of the thermodynamics of binding. In this work, we have performed a large scale binding affinity survey of 57 β-cyclodextrin (CD) host guest systems using the b...

  14. 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. PMID:27477334

  15. 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.

  16. Communication: Vibrationally resolved photoelectron spectroscopy of the tetracyanoquinodimethane (TCNQ) anion and accurate determination of the electron affinity of TCNQ

    Science.gov (United States)

    Zhu, Guo-Zhu; Wang, Lai-Sheng

    2015-12-01

    Tetracyanoquinodimethane (TCNQ) is widely used as an electron acceptor to form highly conducting organic charge-transfer solids. Surprisingly, the electron affinity (EA) of TCNQ is not well known and has never been directly measured. Here, we report vibrationally resolved photoelectron spectroscopy (PES) of the TCNQ- anion produced using electrospray and cooled in a cryogenic ion trap. Photoelectron spectrum taken at 354.7 nm represents the detachment transition from the ground state of TCNQ- to that of neutral TCNQ with a short vibrational progression. The EA of TCNQ is measured accurately to be 3.383 ± 0.001 eV (27 289 ± 8 cm-1), compared to the 2.8 ± 0.1 eV value known in the literature and measured previously using collisional ionization technique. In addition, six vibrational peaks are observed in the photoelectron spectrum, yielding vibrational frequencies for three totally symmetric modes of TCNQ. Two-photon PES via a bound electronic excited state of TCNQ- at 3.100 eV yields a broad low kinetic energy peak due to fast internal conversion to vibrationally excited levels of the anion ground electronic state. The high EA measured for TCNQ underlies its ability as a good electron acceptor.

  17. Communication: Vibrationally resolved photoelectron spectroscopy of the tetracyanoquinodimethane (TCNQ) anion and accurate determination of the electron affinity of TCNQ

    International Nuclear Information System (INIS)

    Tetracyanoquinodimethane (TCNQ) is widely used as an electron acceptor to form highly conducting organic charge-transfer solids. Surprisingly, the electron affinity (EA) of TCNQ is not well known and has never been directly measured. Here, we report vibrationally resolved photoelectron spectroscopy (PES) of the TCNQ− anion produced using electrospray and cooled in a cryogenic ion trap. Photoelectron spectrum taken at 354.7 nm represents the detachment transition from the ground state of TCNQ− to that of neutral TCNQ with a short vibrational progression. The EA of TCNQ is measured accurately to be 3.383 ± 0.001 eV (27 289 ± 8 cm−1), compared to the 2.8 ± 0.1 eV value known in the literature and measured previously using collisional ionization technique. In addition, six vibrational peaks are observed in the photoelectron spectrum, yielding vibrational frequencies for three totally symmetric modes of TCNQ. Two-photon PES via a bound electronic excited state of TCNQ− at 3.100 eV yields a broad low kinetic energy peak due to fast internal conversion to vibrationally excited levels of the anion ground electronic state. The high EA measured for TCNQ underlies its ability as a good electron acceptor

  18. Revealing Dissociative Electron Attachment Dynamics in Polyatomic Molecules Using Momentum Imaging Experiments and Electron Scattering Calculations

    Science.gov (United States)

    Belkacem, Ali; Slaughter, Daniel

    2015-05-01

    Understanding electron-driven chemical reactions is important for improving a variety of technological applications such as materials processing and the important role they play in the radiation damage in bulk matter. Furthermore, dissociative electron attachment often exhibits site-selective bond cleavage, which holds promise for prediction and precise control of electron-driven chemical reactions. Recent dynamical studies of these reactions have demonstrated that an understanding of anion dissociation dynamics beyond simple one-dimensional models is crucial in interpreting the measured fragment angular distributions. We combine ion fragment momentum imaging experiments with electron attachment entrance amplitude calculations to interrogate the non-Born-Oppenheimer dynamics of dissociative electron attachment in polyatomic molecules. We will report recent experimental developments in molecules of technological interest including methanol, methane and uracil. Work supported by Chemical Sciences, Geosciences and Biosciences division of BES/DOE.

  19. 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.

  20. 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...

  1. 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.

  2. An Extensive Database of Electronic Structure Calculations between Transition Metals

    Science.gov (United States)

    Sayed, Shereef; Papaconstantopoulos, Dimitrios

    Density Functional Theory and its derived application methods, such as the Augmented Plane Wave (APW) method, have shown great success in predicting the fundamental properties of materials. In this work, we apply the APW method to explore the properties of diatomic pairs of transition metals in the CsCl structure, for all possible combinations. A total of 435 compounds have been studied. The predicted Density of States, and Band Structures are presented, along with predicted electron-phonon coupling and Stoner Criterion, in order to identify potential new superconducting or ferromagnetic materials. This work is performed to demonstrate the concept of ``high-throughput'' calculations at the crossing-point of ``Big Data'' and materials science. Us Dept of Energy.

  3. 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.

  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. 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.

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

    OpenAIRE

    Bévillon, Emile; Colombier, Jean-Philippe; Recoules, Vanina; Stoian, Razvan

    2015-01-01

    International audience 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...

  7. Calculation of nuclear excitation in an electron transition

    Energy Technology Data Exchange (ETDEWEB)

    Pisk, K. (Institut Rudjer Boskovic, Zagreb (Yugoslavia)); Kaliman, Z. (Rijeka Univ. (Yugoslavia). Faculty of Pedagogics); Logan, B.A. (Ottawa Univ., ON (Canada). Ottawa-Carleton Centre for Physics)

    1989-11-06

    We have made a theoretical investigation of nuclear excitation during an electron transition (NEET). Our approach allows us to express the NEET probabilities in terms of the excited nuclear level width, the energy difference between the nuclear and electron transition, the Coulomb interaction between the initial electron states, and the electron level width. A comparison is made with the available experimental results. (orig.).

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

    International Nuclear Information System (INIS)

    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 ampersand 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

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

    International Nuclear Information System (INIS)

    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 ampersand 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 use, preliminary results are very encouraging and plans for further research are detailed within this document. 22 refs., 13 figs., 1 tab

  10. 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.

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

    CERN Multimedia

    We propose to conduct the first electron anity (EA) measurements of the two elements astatine (At) and polonium (Po). Collinear photodetachment spectroscopy will allow us to measure these quantities with an uncertainty limited only by the spectral linewidth 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 o-line tests by the clear observation of the photodetachment threshold for stable iodine. This proposal is based on our Letter of Intent I-148 [1].

  12. 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

    2013-11-01

    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.

  13. Accounting for both electron--lattice and electron--electron coupling in conjugated polymers: minimum total energy calculations on the Hubbard--Peierls hamiltonian

    OpenAIRE

    Rossi, Giuseppe

    1993-01-01

    Minimum total energy calculations, which account for both electron--lattice and electron--electron interactions in conjugated polymers are performed for chains with up to eight carbon atoms. These calculations are motivated in part by recent experimental results on the spectroscopy of polyenes and conjugated polymers and shed light on the longstanding question of the relative importance of electron--lattice vs. electron--electron interactions in determining the properties of these systems.

  14. 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.

  15. Precision calculations of atoms with few valence electrons

    CERN Document Server

    Kozlov, M G

    2003-01-01

    We discuss the possibility of using pair-equations for the construction of the effective Hamiltonian $H_{\\rm eff}$ for valence electrons of an atom. The low-energy part of atomic spectrum is found by solving the eigenvalue problem for $H_{\\rm eff}$. In this way it is possible to account efficiently for the valence-valence and core-valence correlations. We tested this method on a toy model of a four-electron atom with the core $1s^2$. The spectrum obtained with $H_{\\rm eff}$ for two valence electrons is in a perfect agreement with the full configuration interaction for all four electrons.

  16. Absorption spectroscopic and FTIR studies on EDA complexes between TNT (2,4,6-trinitrotoluene) with amines in DMSO and determination of the vertical electron affinity of TNT

    Science.gov (United States)

    Sharma, S. P.; Lahiri, S. C.

    2008-06-01

    TNT (2,4,6-trinitrotoluene) formed deep red 1:1 CT complexes with chromogenic agents like isopropylamine, ethylenediamine, bis(3-aminopropyl)amine and tetraethylenepentamine in DMSO. The complexes were also observed in solvents like methanol, acetone, etc. when the amines were present in large excess. The isopropylamine, complex showed three absorption peaks (at 378, 532 and 629 nm) whereas higher amines showed four peaks (at 370, 463, 532 and 629 nm). The peak at 463 nm vanished rapidly. The peak of the complexes near 530 nm required about 8-10 min to develop and the complexes were stable for about an hour but the peak slowly shifted towards 500 nm and the complexes were found to be stable for more than 24 h. The evidence of complex formation was obtained from distinct spots in HPTLC plates and from the shifts in frequencies and formation of new peaks in FTIR spectra. The peaks near 460 nm (transient) and 530 nm may be due to Janovsky reaction but could not be established. The extinction coefficients of the complexes were determined directly which enabled the accurate determination of the association constants KDA with TNT and amines in stoichiometric ratios. The results were verified using iterative method. The quantfication of TNT was made using ɛ value of the complex with ethylenediamine. The vertical electron affinity ( EA) of TNT was calculated using the method suggested by Mulliken.

  17. 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.

  18. Variational calculation of electron elastic scattering by atomic helium

    Science.gov (United States)

    Chernek, P. J.

    1982-12-01

    The elastic-scattering of electrons from atomic helium in the ground state is investigated. It is shown that for low energy incident electrons the scattering problem reduced to solving an ordinary integro-differential equation for the scattering wave-function. A method is discussed to obtain approximate solutions to the integro-differential equation by variational principles. The extremum condition of the variational method is formulated into a general N x N matrix equation which reduces to a 2 x 2 eigen-value matrix problem for the phase-shift of the scattering electron. An algorithm is presented to obtain the collisional cross-section for elastic scattering as a function of incident electron energy.

  19. New ultra-high affinity host-guest complexes of cucurbit[7]uril with bicyclo[2.2.2]octane and adamantane guests: Thermodynamic analysis and evaluation of M2 affinity calculations

    OpenAIRE

    Moghaddam, Sarvin; Yang, Cheng; Rekharsky, Mikhail; Ko, Young Ho; Kim, Kimoon; Inoue, Yoshihisa; Gilson, Michael K.

    2011-01-01

    A dicationic ferrocene derivative has previously been shown to bind cucurbit[7]uril (CB[7]) in water with ultra-high affinity (ΔGo= −21 kcal/mol). Here, we describe new compounds that bind aqueous CB[7] equally well, validating our prior suggestion that they, too, would be ultra-high affinity CB[7] guests. The present guests, which are based upon either a bicyclo[2.2.2]octane or adamantane core, have no metal atoms, so these results also confirm that the remarkably high affinities of the ferr...

  20. An electronic environment and contact direction sensitive scoring function for predicting affinities of protein-ligand complexes in Contour(®).

    Science.gov (United States)

    Lindblom, Peter R; Wu, Guosheng; Liu, Zhijie; Jim, Kam-Chuen; Baldwin, John J; Gregg, Richard E; Claremon, David A; Singh, Suresh B

    2014-09-01

    Contour(®) is a computational structure-based drug design technology that grows drug-like molecules by assembling context sensitive fragments in well-defined binding pockets. The grown molecules are scored by a novel empirical scoring function developed using high-resolution crystal structures of diverse classes of protein-ligand complexes and associated experimental binding affinities. An atomic model bearing features of the valence bond and VSEPR theories embodying their molecular electronic environment has been developed for non-covalent intermolecular interactions. On the basis of atomic hybridization and polarization states, each atom is modeled by features representing electron lone pairs, p-orbitals, and polar and non-polar hydrogens. A simple formal charge model was used to differentiate between polar and non-polar atoms. The interaction energy and the desolvation contribution of the protein-ligand association energy is computed as a linear sum of pair-wise interactions and desolvation terms. The pair-wise interaction energy captures short-range positive electrostatic interactions via hydrogen bonds, electrostatic repulsion of like charges, and non-bond contacts. The desolvation energy is estimated by calculating the energy required to desolvate interaction surfaces of the protein and the ligand in the complex. The scoring function predicts binding energies of a diverse set of protein-ligand complexes used for training with a correlation coefficient of 0.61. It also performs equally well in predicting association energies of a diverse validation set of protein-ligand complexes with a correlation coefficient of 0.57, which is equivalent to or better than 12 other scoring functions tested against this set including X-Score, GOLD, and DrugScore. PMID:25123650

  1. Calculation of electron scattering on atoms and ions

    Energy Technology Data Exchange (ETDEWEB)

    Bray, I.

    1995-02-01

    This paper reviews the applications of the convergent close-coupling (CCC) method to electron scattering on light atoms and ions. Particular emphasis is given to those areas where other theories have difficulty, e g. total ionization cross sections and the associated spin asymmetries. It begins with the simplest application to the Temkin-Poet model problem of electron-hydrogen scattering, which is used to validate the CCC approach. Subsequently, results are given for electron impact ionization of various initial states of the targets H(1s,2s), He(1{sup 1}S,2{sup 3.1}S), He{sup +}(1s), Li(2s), O{sup 5+}(2s) and Na(3s). 50 refs., 10 figs.

  2. Calculating drain delay in high electron mobility transistors

    Science.gov (United States)

    Coffie, R.

    2015-12-01

    An expression for the signal delay (drain delay) associated with electrons traveling through the gate-drain depletion region has been obtained for nonuniform electron velocity. Due to the presence of the gate metal, the signal delay through the gate-drain depletion region was shown to be larger than the signal delay in the base-collector depletion region of a bipolar transistor when equal depletion lengths and velocity profiles were assumed. Drain delay is also shown to be larger in transistors with field plates (independent of field plate connection) compared to transistors without field plates when equal depletion lengths and velocity profiles were assumed. For the case of constant velocity, two expressions for the proportionality constant relating drain delay and electron transit time across the depletion were obtained.

  3. Adjoint electron-photon transport Monte Carlo calculations with ITS

    International Nuclear Information System (INIS)

    A general adjoint coupled electron-photon Monte Carlo code for solving the Boltzmann-Fokker-Planck equation has recently been created. It is a modified version of ITS 3.0, a coupled electronphoton Monte Carlo code that has world-wide distribution. The applicability of the new code to radiation-interaction problems of the type found in space environments is demonstrated

  4. Preparation of mathematical model of electronic regulator to calculation researches

    OpenAIRE

    Лисовал, А. А.

    2008-01-01

    The stage of design of microprocessor regulator for a diesel with supercharger is presented: the development of a dynamic mathematical model of an electronic regulator. Adequacy of the created model is confirmed during realization of her in the software environment of MATLAB/Simulink. Il. 6. Bibliogr. 7 names.

  5. Electronic structure calculations on lithium battery electrolyte salts.

    Science.gov (United States)

    Johansson, Patrik

    2007-03-28

    New lithium salts for non-aqueous liquid, gel and polymeric electrolytes are crucial due to the limiting role of the electrolyte in modern lithium batteries. The solvation of any lithium salt to form an electrolyte solution ultimately depends on the strength of the cation-solvent vs. the cation-anion interaction. Here, the latter is probed via HF, B3LYP and G3 theory gas-phase calculations for the dissociation reaction: LiX Li(+) + X(-). Furthermore, a continuum solvation method (C-PCM) has been applied to mimic solvent effects. Anion volumes were also calculated to facilitate a discussion on ion conductivities and cation transport numbers. Judging from the present results, synthesis efforts should target heterocyclic anions with a size of ca. 150 A(3) molecule(-1) to render new highly dissociative lithium salts that result in electrolytes with high cation transport numbers. PMID:17356757

  6. 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.

  7. A NEW APPROACH TO THE CALCULATION OF THE THERMODYNAMIC POTENTIAL OF INHOMOGENEOUS ELECTRON GAS

    Directory of Open Access Journals (Sweden)

    P.P.Kostrobij

    2003-01-01

    Full Text Available A new approach is proposed to calculate the thermodynamic potential, which consists in reducing the relevant non-Gaussian functional integral to its Gaussian form with a renormalized "density-density" correlator. It is shown that the knowledge of the effective potential of electron-electron interaction is sufficient to calculate the thermodynamic potential in this approach.

  8. 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.

  9. 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.

  10. Convergent close-coupling calculations of electron-hydrogen scattering

    International Nuclear Information System (INIS)

    The convergence of the close-coupling formalism is studied by expanding the target states in an orthogonal L2 Laguerre basis. The theory is without approximation and convergence is established by simply increasing the basis size. The convergent elastic, 2s, and 2p differential cross sections, spin asymmetries, and angular correlation parameters for the 2p excitation at 35, 54.4, and 100 eV are calculated. Integrated and total cross sections as well as T-matrix elements for the first five partial waves are also given. 30 refs., 3 tabs., 9 figs

  11. Calculation of Elastic Differential Cross Sections for Electron Scattering by Molecular Hydrogen

    Institute of Scientific and Technical Information of China (English)

    解廷献; 周雅君; 潘守甫; 于俊华

    2001-01-01

    Differential cross sections for the elastic scattering of electrons by H2 at 100 eV and 150 eV have been calculated and compared with experiments. We use the momentum space method in which the electron-molecule system has a single centre and the interaction of electron-nuclei is expanded by a multipole expansion. The static exchange calculation is supplemented by a phenomenological polarization potential. Electron-molecule scattering is reduced to an electronic problem by the Born-Oppenheimer approximation, using closure over the vibrational and rotational states.

  12. 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

    In the present work all electron ab initio multiconfiguration self-consistent-held (CASSCF) and multireference configuration interaction (MRCI) calculations have been carried out to determine the low-lying electronic states of the molecule MoC. The relativistic corrections for the one electron...... Darwin contact term and the relativistic mass-velocity correction have been determined in perturbation calculations. The electronic ground state is predicted as (3) Sigma(-). The spectroscopic constants for the (3) Sigma(-) electronic ground state and eight low-lying excited states have been derived......, and the vibrational frequency as 997 cm(-1). The chemical bond in the (3) Sigma(-) electronic ground state has triple bond character due to the formation of delocalized bonding rr and a orbitals. The chemical bond in the MoC molecule is polar with charge transfer from Mo to C, giving rise to a dipole moment of 6.15 D...

  13. 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.

  14. 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...

  15. Grid-based density functional calculation of many-electron systems

    CERN Document Server

    Roy, Amlan K

    2010-01-01

    Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set, electronic density and the two-body potentials are set up in the 3D cubic box. The classical Hartree potential is calculated accurately and efficiently through a Fourier convolution technique. As a first step, simple local density functionals of homogeneous electron gas are used for the exchange-correlation potential, while Hay-Wadt-type effective core potentials are employed to eliminate the core electrons. No auxiliary basis set is invoked. Preliminary illustrative calculations on total energies, individual energy components, eigenvalues, potential energy curves, ionization energies, atomization energies of a set of 12 molecules show excellent agreement with the corresponding reference values of atom-centered grid as well as the grid-free calculation. Results for 3 atoms are also...

  16. 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.

  17. 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.

  18. 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.

  19. Calculation of vector meson electron widths in QCD using their mass spectrum

    International Nuclear Information System (INIS)

    A QCD sum rules method is discussed which enables one to calculate the electron width of vector mesons from the Γ-, Ψ-, Φ- and ρ-families, using their mass spectrum. The results of the calculation agree with available experimental data. In the obtained formula for electron widths the corrections ∼as play a very essential role, while the contribution from the nonperturbative corrections, related to vacuum condensates of dimension d≤8, is negligible

  20. 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 close...

  1. 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.

  2. Calculations of positions of autoionising levels and their influence on electron impact ionisation

    International Nuclear Information System (INIS)

    In the report, the authors summarize work carried out to calculate positions of autoionising levels and to determine their influence on the electron impact ionization cross-sections for various charge states of nickel. A test calculation for Ti3+ and a literature survey has also been completed. (author)

  3. An efficient k.p method for calculation of total energy and electronic density of states

    CERN Document Server

    Iannuzzi, M; Iannuzzi, Marcella; Parrinello, Michele

    2001-01-01

    An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells.

  4. 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.

  5. Self-consistent electronic-hand-structure calculation for Hg3AsF6

    NARCIS (Netherlands)

    Groot, R.A. de; Buiting, J.J.M.; Weger, M.; Mueller, F.M.

    1985-01-01

    The electronic structure of commensurate Hg3AsF6 is calculated using the self-consistent relativistic augmented-spherical-wave method. The results are compared with earlier pseudopotential calculations. The beat pattern as observed in the de Haas–van Alphen spectrum of Hg3–δAsF6 is interpreted as ar

  6. 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.

  7. 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.

  8. 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 ...

  9. Incorporate elastic and inelastic scattering into image calculation for low-voltage transmission electron microscope

    OpenAIRE

    Lee, Zhongbo

    2014-01-01

    In this work, we have studied the dependence of image contrast on different parameters for low voltage TEM by means of image calculation. For pure elastic scattering, we have utilized a semi-experimental model which calculates the image by averaging over the energy distribution of the elastically scattered imaging electrons, derived from the experimental EELS data. The calculations were performed for graphene under the accelerating voltage of 80 kV and 20 kV. We have investigated the influen...

  10. Electronic structure of oxide fuels from experiment and first principles calculations

    OpenAIRE

    Aguiar, J. A.; Gronbech-Jensen, N.; Perlov, A.; Milman, V.; Gao, S. P.; Pickard, C. J.; Browning, N. D.

    2010-01-01

    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 electron correlation. The calculations are based on both the generalized gradient approach and the local spin dens...

  11. 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.

  12. Ab initio calculations on collisions of low energy electrons with polyatomic molecules

    Energy Technology Data Exchange (ETDEWEB)

    Rescigno, T.N.

    1991-08-01

    The Kohn variational method is one of simplest, and oldest, techniques for performing scattering calculations. Nevertheless, a number of formal problems, as well as practical difficulties associated with the computation of certain required matrix elements, delayed its application to electron--molecule scattering problems for many years. This paper will describe the recent theoretical and computational developments that have made the complex'' Kohn variational method a practical tool for carrying out calculations of low energy electron--molecule scattering. Recent calculations on a number of target molecules will also be summarized. 41 refs., 7 figs.

  13. Linear-response calculations of electron-phonon coupling parameters and free energies of defects

    International Nuclear Information System (INIS)

    Linear-response theory provides an efficient approach for calculating the vibrational properties of solids. Moreover, because the use of supercells is eliminated, points with little or no symmetry in the Brillouin zone can be handled. This allows accurate determinations of quantities such as real-space force constants and electron-phonon coupling parameters. The authors present highly converged calculations of the spectral function α2F(ω) and the average electron-phonon coupling for Al, Pb, and Li. They also present results for the free energy of vacancy formation in Al calculated within the harmonic approximation

  14. 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.

  15. Second-order Born calculation of laser-assisted single ionization of helium by electrons

    International Nuclear Information System (INIS)

    The Born approximation has been extended to second-order Born amplitude in order to describe the laser-assisted single ionization of helium atom by impact of electrons. In this study, we have used a Sturmian basis expansion to perform detailed calculations of the scattering amplitudes. We discuss the influence of varying the incident energy on the angular distribution of the ejected electron. From the analysis of the results, we find that second-order calculation is significantly different from the first-order calculation at low incoming energies. It means that the process of the laser-assisted single ionization of helium by slow incident electron requires a double interaction of this electron with the target. (authors)

  16. 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.

  17. 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...

  18. Determination of equilibrium electron temperature and times using an electron swarm model with BOLSIG+ calculated collision frequencies and rate coefficients

    Science.gov (United States)

    Pusateri, Elise N.; Morris, Heidi E.; Nelson, Eric M.; Ji, Wei

    2015-08-01

    Electromagnetic pulse (EMP) events produce low-energy conduction electrons from Compton electron or photoelectron ionizations with air. It is important to understand how conduction electrons interact with air in order to accurately predict EMP evolution and propagation. An electron swarm model can be used to monitor the time evolution of conduction electrons in an environment characterized by electric field and pressure. Here a swarm model is developed that is based on the coupled ordinary differential equations (ODEs) described by Higgins et al. (1973), hereinafter HLO. The ODEs characterize the swarm electric field, electron temperature, electron number density, and drift velocity. Important swarm parameters, the momentum transfer collision frequency, energy transfer collision frequency, and ionization rate, are calculated and compared to the previously reported fitted functions given in HLO. These swarm parameters are found using BOLSIG+, a two term Boltzmann solver developed by Hagelaar and Pitchford (2005), which utilizes updated cross sections from the LXcat website created by Pancheshnyi et al. (2012). We validate the swarm model by comparing to experimental effective ionization coefficient data in Dutton (1975) and drift velocity data in Ruiz-Vargas et al. (2010). In addition, we report on electron equilibrium temperatures and times for a uniform electric field of 1 StatV/cm for atmospheric heights from 0 to 40 km. It is shown that the equilibrium temperature and time are sensitive to the modifications in the collision frequencies and ionization rate based on the updated electron interaction cross sections.

  19. Determination of equilibrium electron temperature and times using an electron swarm model with BOLSIG+ calculated collision frequencies and rate coefficients

    International Nuclear Information System (INIS)

    Electromagnetic pulse (EMP) events produce low-energy conduction electrons from Compton electron or photoelectron ionizations with air. It is important to understand how conduction electrons interact with air in order to accurately predict EMP evolution and propagation. An electron swarm model can be used to monitor the time evolution of conduction electrons in an environment characterized by electric field and pressure. Here a swarm model is developed that is based on the coupled ordinary differential equations (ODEs) described by Higgins et al. (1973), hereinafter HLO. The ODEs characterize the swarm electric field, electron temperature, electron number density, and drift velocity. Important swarm parameters, the momentum transfer collision frequency, energy transfer collision frequency, and ionization rate, are calculated and compared to the previously reported fitted functions given in HLO. These swarm parameters are found using BOLSIG+, a two term Boltzmann solver developed by Hagelaar and Pitchford (2005), which utilizes updated cross sections from the LXcat website created by Pancheshnyi et al. (2012). We validate the swarm model by comparing to experimental effective ionization coefficient data in Dutton (1975) and drift velocity data in Ruiz-Vargas et al. (2010). In addition, we report on electron equilibrium temperatures and times for a uniform electric field of 1 StatV/cm for atmospheric heights from 0 to 40 km. We show that the equilibrium temperature and time are sensitive to the modifications in the collision frequencies and ionization rate based on the updated electron interaction cross sections

  20. Some problems on a local shield calculation of technological installations with electron accelerators

    International Nuclear Information System (INIS)

    Calculation results are presented of biological protection of radiation units with electron accelerators. The calculation has been performed with competitive line method for a linear isotron source of braking radiation. Ferrum with atomic number 26 has been used as a target material. For this type of accelerator the following calculation technique has been adopted: protection thickness has been selected with respect to some particular material. Then a spacing has been calculated between the source and the external side for which a braking radiation dosage rate upon the protection surface has been maximum permissible

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

    Energy Technology Data Exchange (ETDEWEB)

    Hussain, Altaf [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan); Sikandar Hayat, Sardar, E-mail: sikandariub@yahoo.co [Department of Physics, Hazara University, Mansehra 21300 (Pakistan); Choudhry, M.A. [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63120 (Pakistan)

    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.

  2. 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

  3. Atomic and Electronic Structures of C_60+BN Nanopeapods from ab initio Pseudopotential Calculations

    Science.gov (United States)

    Trave, Andrea; Ribeiro, Filipe; Louie, Steven G.; Cohen, Marvin L.

    2004-03-01

    Nanopeapods are structures of nanometric size consisting of an external carbon nanotube encapsulating a chain or complex array of fullerenes. Recent calculations and experiments have proven that nanopeapods can be obtained assembling fullerenes within boron nitride nanotubes, creating novel materials of possible interest for electronic transport applications. To improve the understanding of the properties of these composite systems, as compared to empty nanotubes and carbon nanopeapods, ab-initio total energy calculations have been performed within the pseudopotential Density Functional Theory in local density approximation. Results of these calculations on the energetics and geometrical deformations involved in the encapsulation will be presented, followed by a discussion of the consequences on the electronic structures of these systems, with particular focus on aspects relevant to electronic transport phenomena. This work is supported by NFS (Grant DMR00-87088) and DOE (Contract DE-AC03-76SF00098), using computational resources at NERSC and NPACI.

  4. 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%.

  5. Comparison between correlation crystal field calculations using extended basis sets and two-electron operators

    International Nuclear Information System (INIS)

    Full text: Faucher and co-workers have carried out several studies of the effect of electron correlation on the crystal-field splitting of 4fN configurations of lanthanide ions in solids. In their approach the 4fN configuration is supplemented by the 4fN-1 6p configuration. On the other hand, Reid, Burdick, and coworkers have carried out many parameter fits using pure 4fN model spaces, with the one-electron crystal field operators supplemented with two-electron correlation crystal field operators. Both approaches lead to better fits to the experimental data, but since the basis sets are different, it is difficult to compare the resulting parameters. In this work we use the matrices generated by Faucher's calculations to calculate the equivalent two-electron correlation crystal field parametrization in the 4fN model space

  6. Calculation of electron transfer in ruthenium-modified derivatives of cytochrome b562

    Science.gov (United States)

    Glukhova, O. E.; Prytkova, T. R.; Shunaev, V. V.

    2016-03-01

    Quantitative theoretical studies of long-range electron transfer are still quite rare and require further development of computational methods for the analysis of such reactions. We considered the electron transfer reaction in rutenium-modified derivatives of cytochrome b562 with advanced modeling techniques. We conducted a series of ab initio calculations of the donor/acceptor interaction in protein fragments and compared the calculated electron velocity with available experimental data. Our approach takes into account the co-factor of the electronic structure and the impact of the solution on a donor-acceptor interaction. This allows us to predict the absolute values of the electron transfer rate unlike other computational methods which provide only qualitative results. Our estimates with good accuracy repeat the experimental values of electron transfer rate. It was found that the electron transfer in certain derivatives of cytochrome b562 is mainly caused by "shortcut" conformations in which the donor/acceptor interactions are mediated by the interaction of Ru-unbound ligands with groups of the protein surface. We argue that a quantitative theoretical analysis is essential for detailed understanding of electron transfer in proteins and mechanisms of biological redox reactions.

  7. Secondary electron emission yield calculation performed using two different Monte Carlo strategies

    Energy Technology Data Exchange (ETDEWEB)

    Dapor, Maurizio, E-mail: dapor@fbk.eu [Interdisciplinary Laboratory for Computational Science (LISC), FBK-CMM and University of Trento, via Sommarive 18, I-38123 Povo, Trento (Italy); Department of Materials Engineering and Industrial Technologies, University of Trento, via Mesiano 77, I-38123 Trento (Italy)

    2011-07-15

    The secondary electron emission yield in Al{sub 2}O{sub 3} and polymethylmethacrylate (PMMA) is calculated using two different Monte Carlo approaches, one based on the energy straggling strategy (ES), the other one on the continuous-slowing-down (CSD) approximation. This work is aimed at comparing the secondary electron emission yields calculated by these two Monte Carlo strategies with the available experimental data. The results of both methods are in good agreement with experimental data. The CSD strategy is about 10 times faster than the ES strategy.

  8. 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.

  9. 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.

  10. 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

  11. Electronic structure of the heavy fermion superconductor Ce2PdIn8: Experiment and calculations

    International Nuclear Information System (INIS)

    The electronic structure of a heavy-fermion superconductor Ce2PdIn8 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 3d9f2 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, Δfs, is ∼120 meV, which is about 30 meV larger than Δfs in isostructural Ce2TIn8 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 Ce2PdIn8. • DFT calculations reproduced XPS spectra measured for Ce2PdIn8. • Crucial role of Pd d electrons in the HF behavior of Ce2PdIn8 was established

  12. Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations.

    Science.gov (United States)

    Flocke, N; Lotrich, V

    2008-12-01

    For the new parallel implementation of electronic structure methods in ACES III (Lotrich et al., in preparation) the present state-of-the-art algorithms for the evaluation of electronic integrals and their generalized derivatives were implemented in new object oriented codes with attention paid to efficient execution on modern processors with a deep hierarchy of data storage including multiple caches and memory banks. Particular attention has been paid to define proper integral blocks as basic building objects. These objects are stand-alone units and are no longer tied to any specific software. They can hence be used by any quantum chemistry code without modification. The integral blocks can be called at any time and in any sequence during the execution of an electronic structure program. Evaluation efficiency of these integral objects has been carefully tested and it compares well with other fast integral programs in the community. Correctness of the objects has been demonstrated by several application runs on real systems using the ACES III program. PMID:18496792

  13. Phenomenological Rashba model for calculating the electron energy spectrum on a cylinder

    Science.gov (United States)

    Savinskiĭ, S. S.; Belosludtsev, A. V.

    2007-05-01

    The energy spectrum of an electron on the surface of a cylinder is calculated using the Pauli equation with an additional term that takes into account the spin-orbit interaction. This term is taken in the approximation of a phenomenological Rashba model, which provides exact expressions for the wave functions and the electron energy spectrum on the cylinder surface in a static magnetic field.

  14. 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...... mechanism. The ultimate load is calculated on the basis of large plastic strain analysis. Analysis of one aluminum and one titanium membrane is shown....

  15. Hydrogen on graphene: Electronic structure, total energy, structural distortions and magnetism from first-principles calculations

    OpenAIRE

    Boukhvalov, D W; Katsnelson, M. I.; Lichtenstein, A. I.

    2008-01-01

    Density functional calculations of electronic structure, total energy, structural distortions, and magnetism for hydrogenated single-layer, bilayer, and multi-layer graphene are performed. It is found that hydrogen-induced magnetism can survives only at very low concentrations of hydrogen (single-atom regime) whereas hydrogen pairs with optimized structure are usually nonmagnetic. Chemisorption energy as a function of hydrogen concentration is calculated, as well as energy barriers for hydrog...

  16. Calculation of energy spectra for the therapeutic electron beams from depth-dose curves

    International Nuclear Information System (INIS)

    In this note the algorithm for calculation of the electron energy spectrum from the depth-dose curve was tested by data on a 4 MeV linear accelerator with scanning beam. A Perspex phantom with cellulose triacetate dosimetric films was irradiated on a conveyor moving perpendicularly to the area of beam scanning, thus simulating irradiation by broad beam. Excellent agreement between measured and calculated spectra is claimed. (U.K.)

  17. 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.

  18. 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.

  19. Electronic structure of Co-phthalocyanine calculated by GGA+U and hybrid functional methods

    International Nuclear Information System (INIS)

    Graphical abstract: Electronic structure of Co-phthalocyanine molecule has been calculated using GGA+U and B3LYP methods. The results are in good agreement with experimental observations. Abstract: Electronic structure calculations have been performed for the Co-phthalocyanine molecule using density functional theory (DFT) within the framework of Generalized Gradient Approximation (GGA). The electronic correlation in Co 3d orbitals is treated in terms of the GGA+U method in the framework of the Hubbard model. We find that for U = 6 eV, the calculated structural parameters as well as the spectral features are in good agreement with the experimental findings. From our calculation both the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are dominated by the pyrrole carbon, with a HOMO-LUMO gap of about 1.4 eV. The GGA+U results obtained with U = 6 eV compare reasonably well with the calculations performed using Gaussian basis set and hybrid functionals in terms of ground state geometry, spin state and spectral features. The calculated valence band photoemission spectrum is in quite good agreement with the recently published experimental results.

  20. 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.

  1. 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.

  2. Optical Potential Calculations of Elastic Collision for Electron Scattering by H2

    Institute of Scientific and Technical Information of China (English)

    刘文旺; 周雅君; 王志刚

    2003-01-01

    Differential cross sections for the elastic scattering of the electrons by H2 at 100 and 150 e V have been calculated and compared with experiments.We use the momentum space method in which the electron-molecule system has a single centre and the effect of higher reaction channels on electron-molecule elastic scattering is approximated by an ab initio equivalent-local potential.It is added to the exact static-exchange potential for e-H2 scattering.

  3. Electron-phonon superconductivity in non-centrosymmetric LaNiC$_2$: first principles calculations

    OpenAIRE

    A. Subedi; Singh, D. J.

    2009-01-01

    We report first principles calculations of the electronic structure and electron-phonon coupling in the non-centrosymmetric superconductor LaNiC$_2$. These show that the material is a conventional electron-phonon superconductor with intermediate coupling. There are large contributions to the coupling by two low frequency C non-bond-stretching modes, one of which has strong Kohn anomalies. Since LaNiC$_2$ lacks inversion symmetry, the pairing is of dominant s-wave type with some mixture of p-w...

  4. Electron-phonon superconductivity in non-centrosymmetric LaNiC2: first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Subedi, Alaska P [ORNL; Singh, David J [ORNL

    2009-01-01

    We report first principles calculations of the electronic structure and electron-phonon coupling in the non-centrosymmetric superconductor LaNiC2. These show that the material is a conventional electron-phonon superconductor with intermediate coupling. There are large contributions to the coupling by two low frequency C non-bond-stretching modes, one of which has strong Kohn anomalies. Since LaNiC2 lacks inversion symmetry, the pairing is of dominant $s$-wave type with some mixture of $p$-wave character. This will give exponential decay in the specific heat and can at the same time break time-reversal symmetry.

  5. Close-coupling R-matrix calculations for electron-ion recombination cross sections

    International Nuclear Information System (INIS)

    Close-coupling (CC) calculations of electron-ion recombination cross sections using the R-matrix method are presented and benchmarked with available experimental measurements. The electron-ion recombination process, including resonant and non-resonant recombination may be unified as a natural extension of the coupled-channel approximation, as traditionally employed for photoionization and electron-ion scattering. Recombination cross sections can be calculated to the same accuracy by employing similar eigenfunction expansions for the target ion. Detailed results are obtained for electron recombination with C V, C VI, O VIII and Fe XXV. Several sets of theoretical calculations are reported and discussed: non-relativistic CC in LS coupling, relativistic CC in the Breit-Pauli approximation, with radiative attenuation and fine structure, and the relativistic distorted-wave approximation. The theoretical results are in very good agreement with highly accurate experimental measurements at the Heidelberg test storage ring for C V, C VI and O VIII, and the electron-ion beam trap at Livermore for Fe XXV. We discuss the overall effect of radiation damping of all resonances on effective cross sections and rates, important for H- and He-like ions. In addition to agreement with experimental data, the validity of the CC calculations is demonstrated by the continuity between the calculated photorecombination, dielectronic recombination and electron impact excitation cross sections. Certain issues related to the works of Badnell et al (1998 J. Phys. B: At. Mol. Opt. Phys. 31 L239) and Robicheaux (1998 J. Phys. B: At. Mol. Opt. Phys. 31 L109) are also addressed. (author)

  6. Relativistic calculation, in quantum electrodynamic, of the Compton diffusion on a bound electron

    International Nuclear Information System (INIS)

    In order to explain Compton-peak displacement and broadening, when the incident photon energy is close to the electron binding energy, it is shown that a realistic calculation must include not only the binding and electron movement, but also the core participation, as a third parameter in the quadri-impulse conservation, in both initial and final states. A general equation giving the variation of the photon wavelength is deduced, taking into account all the variation sources and previous studies as limiting cases. It is shown that all the kinematical variables related to the primary electron must be analyzed in a relativistic way, for the deep atomic layers having high atomic number. An equation giving the mean square value of the atomic-electron momentum, which is true for whatever the electron state, is shown. Among the useful wave functions, a general equation for the radial functions of the atomic electrons is given. The applied propagator can explain the intermediate states describing an electron in a Coulombian field. A complete calculation of the covariant-matrice element and cross sections is accomplished. The final equations do not need any integration, except the ponderations related to an angle that is not experimentally accessible. This equation is shown in a computer program form

  7. 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...

  8. 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).

  9. 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.

  10. 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

  11. 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.

  12. Calculations of electron-impact ionisation of {{Fe}}^{25+} and {{Fe}}^{24+}

    Science.gov (United States)

    Fursa, Dmitry V.; Bostock, Christopher J.; Bray, Igor; Fontes, Christopher J.

    2016-09-01

    Electron-impact ionisation cross sections for the hydrogen- and helium-like ions of iron are calculated. The convergent close-coupling and distorted-wave methods in the relativistic and nonrelativistic formulations are used. The cross sections are in very good agreement with the results of the corresponding methods, with the relativistic formulation establishing the benchmarks to few percent accuracy.

  13. 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.

  14. Three-dimensional dynamic calculation in the low energy region of an electron linac

    International Nuclear Information System (INIS)

    The model of charge discs with variable radius and the model of charge rings are used in the three-dimensional dynamic calculation at the low energy region of an electron linac. The charged particles displacement, rate of displacement and trajectories are computed. The RMS emittance and pictures of beam emittance on different phase planes are also given

  15. Raystation Monte Carlo application: evaluation of electron calculations with entry obliquity.

    Science.gov (United States)

    Archibald-Heeren, Ben; Liu, Guilin

    2016-06-01

    To evaluate the accuracy of Raystation's implementation for Monte Carlo VMC ++ with electrons at varying angles of incidence for low and medium energy electron beams. Thirty-two profile and percentage depth dose scans were taken at 5° incident angle intervals for 6 and 12 MeV and compared to extracted fluences from Raystation calculations using gamma analysis with 2 %/2 mm criteria. Point dose measurements were compared to calculated doses to determine output accuracy. Electron profile and percentage depth dose curves for both energies show good agreement between 0° and 20° with 29/30 scans above 90 % pass rate. Average variation between calculated and measured point doses was -0.73 % with all measurements falling within ±2 % of calculated dose. Raystation's application of VMC ++ Monte Carlo algorithm provides clinically acceptable accuracy for low and medium energy electron dosimetry at incident angles up to 20° for Varian Clinac iX models. PMID:27052438

  16. Theoretical study of the electronic structure with dipole moment calculations of barium monofluoride

    Science.gov (United States)

    Tohme, Samir N.; Korek, Mahmoud

    2015-12-01

    The potential energy curves have been investigated for the 41 lowest doublet and quartet electronic states in the 2s+1Λ± representation below 55,000 cm-1 of the molecule BaF via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Twenty-five electronic states have been studied here theoretically for the first time. The crossing and avoided crossing of 20 doublet electronic states have been studied in the region 30,000-50,000 cm-1. The harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent and transition dipole moments have been calculated in addition to static dipole polarizability of the ground state. By using the canonical functions approach, the eigenvalue Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been calculated for the electronic states up to the vibrational level v=98. The comparison of these values with the theoretical results available in the literature shows a very good agreement.

  17. 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.

  18. 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.

  19. Electronic states and nature of bonding in the molecule YC by all electron ab initio multiconfiguration self-consistent-field calculations and mass spectrometric equilibrium experiments

    DEFF Research Database (Denmark)

    Shim, Irene; Pelino, Mario; Gingerich, Karl A.

    1992-01-01

    In the present work we present results of all electron ab initio multiconfiguration self-consistent-field calculations of eight electronic states of the molecule YC. Also reported are the calculated spectroscopic constants. The predicted electronic ground state is 4PI, but this state is found to ...

  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 properties of tantalum pentoxide polymorphs from first-principles calculations

    Science.gov (United States)

    Lee, J.; Lu, W.; Kioupakis, E.

    2014-11-01

    Tantalum pentoxide (Ta2O5) 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 Ta2O5 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 Ta2O5.

  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. 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 ...

  5. 500-MeV electron beam bench-mark experiments and calculations

    International Nuclear Information System (INIS)

    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

  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. A fast high-order method to calculate wakefields in an electron beam

    International Nuclear Information System (INIS)

    In this paper, we report on a high-order fast method to numerically calculate wakefields 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(h4), 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.

  8. Electronic and optical properties of CuGaS{sub 2}: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Xu Bin, E-mail: hnsqxb@163.co [Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011 (China); Li Xingfu; Qin Zhen; Long Congguo; Yang Dapeng [Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011 (China); Sun Jinfeng [College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007 (China); Yi Lin [Department of Physics, Huazhong University of Science and Technology, Wuhan 430074 (China)

    2011-02-15

    Electronic structure and optical properties of CuGaS{sub 2} are calculated using the full potential linearized augmented plane wave plus local orbitals method. The calculated equilibrium lattice is in reasonable agreement with the experimental data. The electronic structures indicate that CuGaS{sub 2} is a semiconductor with a direct bandgap of 0.81802 eV. Furthermore, other experiments and theory also show that this material has a direct bandgap. It is noted that there is quite strong hybridization between Ga 3d and S 3s orbitals, which belongs to the (GaS{sub 2}){sup -}. The complex dielectric functions are calculated, which are in good agreement with the available experimental results.

  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. 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.

  11. Construction of new skin models and calculation of skin dose coefficients for electron exposures

    Science.gov (United States)

    Yeom, Yeon Soo; Kim, Chan Hyeong; Nguyen, Thang Tat; Choi, Chansoo; Han, Min Cheol; Jeong, Jong Hwi

    2016-08-01

    The voxel-type reference phantoms of the International Commission on Radiological Protection (ICRP), due to their limited voxel resolutions, cannot represent the 50- μm-thick radiosensitive target layer of the skin necessary for skin dose calculations. Alternatively, in ICRP Publication 116, the dose coefficients (DCs) for the skin were calculated approximately, averaging absorbed dose over the entire skin depth of the ICRP phantoms. This approximation is valid for highly-penetrating radiations such as photons and neutrons, but not for weakly penetrating radiations like electrons due to the high gradient in the dose distribution in the skin. To address the limitation, the present study introduces skin polygon-mesh (PM) models, which have been produced by converting the skin models of the ICRP voxel phantoms to a high-quality PM format and adding a 50- μm-thick radiosensitive target layer into the skin models. Then, the constructed skin PM models were implemented in the Geant4 Monte Carlo code to calculate the skin DCs for external exposures of electrons. The calculated values were then compared with the skin DCs of the ICRP Publication 116. The results of the present study show that for high-energy electrons (≥ 1 MeV), the ICRP-116 skin DCs are, indeed, in good agreement with the skin DCs calculated in the present study. For low-energy electrons (energies. Besides, regardless of the small tissue weighting factor of the skin ( w T = 0.01), the discrepancies in the skin dose were found to result in significant discrepancies in the effective dose, demonstarting that the effective DCs in ICRP-116 are not reliable for external exposure to electrons.

  12. The coupling of electron transfer and proton translocation: electrostatic calculations on Paracoccus denitrificans cytochrome c oxidase.

    Science.gov (United States)

    Kannt, A; Lancaster, C R; Michel, H

    1998-02-01

    We have calculated the electrostatic potential and interaction energies of ionizable groups and analyzed the response of the protein environment to redox changes in Paracoccus denitrificans cytochrome c oxidase by using a continuum dielectric model and finite difference technique. Subsequent Monte Carlo sampling of protonation states enabled us to calculate the titration curves of all protonatable groups in the enzyme complex. Inclusion of a model membrane allowed us to restrict the calculations to the functionally essential subunits I and II. Some residues were calculated to have complex titration curves, as a result of strong electrostatic coupling, desolvation, and dipolar interactions. Around the heme a3-CuB binuclear center, we have identified a cluster of 18 strongly interacting residues that account for most of the proton uptake linked to electron transfer. This was calculated to be between 0.7 and 1.1 H+ per electron, depending on the redox transition considered. A hydroxide ion bound to CuB was determined to become protonated to form water upon transfer of the first electron to the binuclear site. The bulk of the protonation changes linked to further reduction of the heme a3-CuB center was calculated to be due to proton uptake by the interacting cluster and Glu(II-78). Upon formation of the three-electron reduced state (P1), His325, modeled in an alternative orientation away from CuB, was determined to become protonated. The agreement of these results with experiment and their relevance in the light of possible mechanisms of redox-coupled proton transfer are discussed. PMID:9533684

  13. Gaussian Affine Feature Detector

    OpenAIRE

    Xu, Xiaopeng; Zhang, Xiaochun

    2011-01-01

    A new method is proposed to get image features' geometric information. Using Gaussian as an input signal, a theoretical optimal solution to calculate feature's affine shape is proposed. Based on analytic result of a feature model, the method is different from conventional iterative approaches. From the model, feature's parameters such as position, orientation, background luminance, contrast, area and aspect ratio can be extracted. Tested with synthesized and benchmark data, the method achieve...

  14. Variational solution of congruent transformed Hamiltonian for many-electron systems using full configuration interaction calculation

    CERN Document Server

    Elward, Jennifer M; Chakraborty, Arindam

    2012-01-01

    The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic Hamiltonian for approximate removal of the Coulomb singularity. The principle difference between the present method and the transcorrelated method of Handy and Boys is that the congruent transformation preserves the Hermitian property of the Hamiltonian. The congruent transformation is carried out using explicitly correlated functions and the optimum correlated transform Hamiltonian is obtained by performing a search over a set of transformation functions. The ansatz of the transformation functions are selected to facilitate analytical evaluation of all the resulting integrals. The ground state energy is obtained variationally by performing a full configuration interaction (FCI) calculation on the congruent transformed Hamiltonian. Computed results on well-studied benchmark syst...

  15. 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.

  16. Calculation of inelastic electron-nucleus scattering form factors of 29Si

    Science.gov (United States)

    Salman, A. D.; Al-Dahan, N.; Sharrad, F. I.; Hossain, I.

    2014-08-01

    Inelastic electron scattering form factors for 29Si nucleus with total angular momentum and positive parity (Jπ) and excited energy (3/2+, 1.273 MeV; 5/2+, 2.028 MeV; 3/2+, 2.425 MeV and 7/2+, 4.079 MeV) have been calculated using higher energy configurations outside the sd-shell. The calculations of inelastic form factors up to the first- and second-order with and without core-polarization (CP) effects were compared with the available experimental data. The calculations of inelastic electron scattering form factors up to the first-order with CP effects are in agreement with the experimental data, excepted for states 3/2+(1.273 MeV) and 5/2+(2.028 MeV) and without this effect are failed for all states. Furthermore, the calculations of inelastic electron scattering form factors up to the second-order with CP effects are in agreement with the experimental data for 3/2+(1.273 MeV) and 5/2+(2.028 MeV).

  17. 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.

  18. 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.

  19. Evaluation of an electron Monte Carlo dose calculation algorithm for treatment planning.

    Science.gov (United States)

    Chamberland, Eve; Beaulieu, Luc; Lachance, Bernard

    2015-01-01

    The purpose of this study is to evaluate the accuracy of the electron Monte Carlo (eMC) dose calculation algorithm included in a commercial treatment planning system and compare its performance against an electron pencil beam algorithm. Several tests were performed to explore the system's behavior in simple geometries and in configurations encountered in clinical practice. The first series of tests were executed in a homogeneous water phantom, where experimental measurements and eMC-calculated dose distributions were compared for various combinations of energy and applicator. More specifically, we compared beam profiles and depth-dose curves at different source-to-surface distances (SSDs) and gantry angles, by using dose difference and distance to agreement. Also, we compared output factors, we studied the effects of algorithm input parameters, which are the random number generator seed, as well as the calculation grid size, and we performed a calculation time evaluation. Three different inhomogeneous solid phantoms were built, using high- and low-density materials inserts, to clinically simulate relevant heterogeneity conditions: a small air cylinder within a homogeneous phantom, a lung phantom, and a chest wall phantom. We also used an anthropomorphic phantom to perform comparison of eMC calculations to measurements. Finally, we proceeded with an evaluation of the eMC algorithm on a clinical case of nose cancer. In all mentioned cases, measurements, carried out by means of XV-2 films, radiographic films or EBT2 Gafchromic films. were used to compare eMC calculations with dose distributions obtained from an electron pencil beam algorithm. eMC calculations in the water phantom were accurate. Discrepancies for depth-dose curves and beam profiles were under 2.5% and 2 mm. Dose calculations with eMC for the small air cylinder and the lung phantom agreed within 2% and 4%, respectively. eMC calculations for the chest wall phantom and the anthropomorphic phantom also

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

    International Nuclear Information System (INIS)

    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

  1. 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.

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

    Science.gov (United States)

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

    2015-07-01

    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. PMID:26798806

  3. 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.

  4. 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.

  5. 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...... analogous to the Goscinskian configurations that we have used previously to study atomic spectra. We show that when the method is applied to diatomic molecules, all of the relevant integrals are pure functions of the parameter s=kR, and therefore they can be evaluated once and for all and stored....

  6. 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 ability to study larger system sizes. Ground-state DFT calculations on∼103 valence electrons using traditional O(N3) algorithms can be routinely performed on present-day supercomputers. The performance characteristics of these massively parallel DFT codes on>104 computer cores are not well understood...

  7. 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}.

  8. 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.

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

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced 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...

  10. 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.

  11. Calculation of the two-electron Darwin term using explicitly correlated wave functions

    Energy Technology Data Exchange (ETDEWEB)

    Middendorf, Nils; Hoefener, Sebastian [Center for Functional Nanostructures and Institute of Physical Chemistry, Karlsruhe Institute of Technology, KIT Campus South, P.O. Box 6980, D-76049 Karlsruhe (Germany); Klopper, Wim, E-mail: klopper@kit.edu [Center for Functional Nanostructures and Institute of Physical Chemistry, Karlsruhe Institute of Technology, KIT Campus South, P.O. Box 6980, D-76049 Karlsruhe (Germany); Helgaker, Trygve [Center for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway)

    2012-06-05

    Graphical abstract: The two-electron Darwin term is computed analytically at the MP2-F12 level of theory using density fitted integrals. Highlights: Black-Right-Pointing-Pointer Two-electron Darwin term computed analytically at the MP2-F12 level. Black-Right-Pointing-Pointer Darwin two-electron integrals computed using density fitting techniques. Black-Right-Pointing-Pointer Two-electron Darwin term dominated by singlet pair contributions. Black-Right-Pointing-Pointer Much improved basis set convergence is achieved with F12 methods. Black-Right-Pointing-Pointer Interference correction works well for the two-electron Darwin term. - Abstract: This article is concerned with the calculation of the two-electron Darwin term (D2). At the level of explicitly correlated second-order perturbation theory (MP2-F12), the D2 term is obtained as an analytic energy derivative; at the level of explicitly correlated coupled-cluster theory, it is obtained from finite differences. To avoid the calculation of four-center integrals, a density-fitting approximation is applied to the D2 two-electron integrals without loss of accuracy, even though the absolute value of the D2 term is typically about 0.1 mE{sub h}. Explicitly correlated methods provide a qualitatively correct description of the short-range region around the Coulomb hole, even for small orbital basis sets. Therefore, explicitly correlated wave functions remedy the otherwise extremely slow convergence of the D2 contribution with respect to the basis-set size, yielding more accurate results than those obtained by two-point basis-set extrapolation. Moreover, we show that the interference correction of Petersson's complete-basis-set model chemistry can be used to compute a D2 basis-set correction at the MP2-F12 level to improve standard coupled-cluster singles-and-doubles results.

  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. 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.

  14. 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.

  15. 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.

  16. 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.

  17. Structural and electronic properties of solid naphthalene under pressure: density functional calculations

    Science.gov (United States)

    Xiao, Ling-Ping; Zeng, Zhi; Chen, Xiao-Jia

    2016-06-01

    The pressure effect on the geometrical and electronic structures of crystalline naphthalene is calculated up to 30 GPa by performing density functional calculations. The lattice parameters a, b, and c, decrease by 1.77 Å (-20.4%), 0.85 Å (-14.1%), and 0.91 Å (-8.2%), respectively, while the monoclinic angle β increases by 3.95° in this pressure region. At the highest pressure of 30 GPa the unit cell volume decreases by 62.7%. The detailed analysis of the molecular arrangement within crystal structure reveals that the molecular motion becomes more and more localized, and hints towards the evolution of intermolecular interaction with pressure. Moreover, the electronic structure of naphthalene under high pressure is also discussed. A pressure induced decrease of the band gap is observed.

  18. 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.

  19. 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 ...

  20. Calculation of Higher Order Effects in Electron-Positron Pair Production in Relativistic Heavy Ion Collisions

    OpenAIRE

    Hencken, Kai; Trautmann, Dirk; Baur, Gerhard

    1998-01-01

    We present a calculation of higher order effects for the impact parameter dependent probability for single and multiple electron-positron pairs in (peripheral) relativistic heavy ion collisions. Also total cross sections are given for SPS and RHIC energies. We make use of the expression derived recently by several groups where the summation of all higher orders can be done analytically in the high energy limit. An astonishing result is that the cross section, that is, integrating over all imp...

  1. 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.

  2. 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 .

  3. 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.

  4. Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Khadraoui, Z.; Horchani-Naifer, K.; Ferhi, M., E-mail: ferhi.mounir@gmail.com; Ferid, M.

    2015-08-18

    Highlights: • Single crystals of YbPO{sub 4} were synthesized and characterized. • Electronic structure and optical properties were investigated by DFT method. • The DFT method is based on a combination of the GGA and the LDA + U approaches. • The calculated values were compared to the phosphate experimental data. - Abstract: YbPO{sub 4} crystals were synthesized by solid-state reaction and characterized by X-ray diffraction, infrared and Raman spectroscopies. The electronic structure and optical properties of YbPO{sub 4} 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.

  5. Atomic and Molecular Complex Resonances from Real Eigenvalues Using Standard (Hermitian) Electronic Structure Calculations.

    Science.gov (United States)

    Landau, Arie; Haritan, Idan; Kaprálová-Žd'ánská, Petra Ruth; Moiseyev, Nimrod

    2016-05-19

    Complex eigenvalues, resonances, play an important role in a large variety of fields in physics and chemistry. For example, in cold molecular collision experiments and electron scattering experiments, autoionizing and predissociative metastable resonances are generated. However, the computation of complex resonance requires modifications of standard electronic structure codes and methods, which are not always straightforward, in addition, application of complex codes requires more computational efforts. 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 Padé). 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, these passages to the complex plane are closed. As illustrative numerical examples we calculated the autoionization Feshbach resonances of helium, hydrogen anion, and hydrogen molecule. We show that our results are in an excellent agreement with the results obtained by other theoretical methods and with available experimental results. PMID:26677725

  6. Calculation of the surface energy of bcc-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    We have used the dangling bond analysis method (DBAM) based on the empirical electron theory (EET) to establish a database of surface energy for low index surfaces of the bcc-metals such as V, Cr, Fe, Nb, Mo, Ta, and W. And a brief introduction of the new surface energy models will be presented in this paper. Under the first-order approximation the calculated results are in agreement with experimental and other theoretical values. And the calculated surface energy shows a strong anisotropy. As we predicted, the surface energy of the close-packed (1 1 0) is the lowest one of all index surfaces. It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces. The new calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) can be generated from EET.

  7. Ab-initio Calculations of Electronic Properties of Calcium Fluoride (CaF2)

    Science.gov (United States)

    Bohara, Bir; Franklin, Lashounda; Malozovsky, Yuriy; Bagayoko, Diola

    We have performed first principle, local density approximation (LDA) calculations of electronic and related properties of cubic calcium fluorite (CaF2) . Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbitals (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). We discuss the electronic energy bands, including the large band gap, total and partial density of states, electron and hole effective masses, and the bulk modulus. Our calculated, indirect (X- Γ) band gap is 12.98 eV; it is 1 eV above an experimental value of 11.8 eV. The calculated bulk modulus (82.89 GPA) is excellent agreement with the experimental result of 82.0 +/-0.7. Our predicted equilibrium lattice constant is 5.42Å. Acknowledgments: This work is funded in part by the National Science Foundation (NSF) and the Louisiana Board of Regents, through LASiGMA [Award Nos. EPS- 1003897, NSF (2010-15)-RII-SUBR], and NSF HRD-1002541, the US Department of Energy, National, Nuclear Security Administration (NNSA) (Award No. DE-NA-0002630), LaSPACE, and LONI-SUBR.

  8. 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.

  9. B -spline R -matrix-with-pseudostates calculations for electron collisions with aluminum

    Science.gov (United States)

    Gedeon, Viktor; Gedeon, Sergej; Lazur, Vladimir; Nagy, Elizabeth; Zatsarinny, Oleg; Bartschat, Klaus

    2015-11-01

    A systematic study of angle-integrated cross sections for electron scattering from neutral aluminum is presented. The calculations cover elastic scattering, excitation of the 14 states (3 s2n p ) P2o (n =3 ,4 ,5 ,6 ) , (3 s2n s ) 2S (n =4 ,5 ,6 ) , (3 s2n d ) 2D (n =3 ,4 ) , (3 s 3 p2)P,24,2D,2S , and (3 s24 f ) F2o , as well as electron impact ionization. The sensitivity of the results to changes in the theoretical model is checked by comparing predictions from a variety of approximations, including a large-scale model with over 500 continuum pseudostates. The current results are believed to be accurate at the few-percent level and should represent a sufficiently extensive set of electron collision data for most modeling applications involving neutral aluminum.

  10. 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.

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

    Science.gov (United States)

    Tikhonov, E. V.; Uspenskii, Yu. A.; Khokhlov, D. R.

    2015-06-01

    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, H2Pc, 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.

  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. 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.

  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. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

    International Nuclear Information System (INIS)

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation

  17. Determination of effective bremsstrahlung spectra and electron contamination for photon dose calculations

    International Nuclear Information System (INIS)

    A method is described for determining an effective, depth dose consistent bremsstrahlung spectra for high-energy photon beams using depth dose curves measured in water. A simple, analytical model with three parameters, together with the nominal accelerating potential is used to characterise the bremsstrahlung spectra. The model is used to compute weights for depth dose curves from monoenergetic photons. These monoenergetic depth doses, calculated with the convolution method from Monte Carlo generated point spread functions (PSF), are added to yield the pure photon depth dose distribution. The parameters of the analytical spectrum model are determined using an iterative technique to minimise the difference between calculated and measured depth dose curves. The influence from contaminant electrons is determined from the difference between the calculated and the measured depth dose. (author)

  18. 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.

  19. 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.

  20. Comparison of electron elastic-scattering cross sections calculated from two commonly used atomic potentials

    International Nuclear Information System (INIS)

    We have analyzed differential cross sections (DCSs) for the elastic scattering of electrons by neutral atoms that have been derived from two commonly used atomic potentials: the Thomas-Fermi-Dirac (TFD) potential and the Dirac-Hartree-Fock (DHF) potential. DCSs from the latter potential are believed to be more accurate. We compared DCSs for six atoms (H, Al, Ni, Ag, Au, and Cm) at four energies (100, 500, 1000, and 10 000 eV) from two databases issued by the National Institute of Standards and Technology in which DCSs had been obtained from the TFD and DHF potentials. While the DCSs from the two potentials had similar shapes and magnitudes, there can be pronounced deviations (up to 70%) for small scattering angles for Al, Ag, Au, and Cm. In addition, there were differences of up to 400% at scattering angles for which there were deep minima in the DCSs; at other angles, the differences were typically less than 20%. The DCS differences decreased with increasing electron energy. DCSs calculated from the two potentials were compared with measured DCSs for six atoms (He, Ne, Ar, Kr, Xe, and Hg) at energies between 50 eV and 3 keV. For Ar, the atom for which experimental data are available over the largest energy range there is good agreement between the measured DCSs and those calculated from the TFD and DHF potentials at 2 and 3 keV, but the experimental DCSs agree better with the DCSs from the DHF potential at lower energies. A similar trend is found for the other atoms. At energies less than about 1 keV, there are increasing differences between the measured DCSs and the DCSs calculated from the DHF potential. These differences were attributed to the neglect of absorption and polarizability effects in the calculations. We compare transport cross sections for H, Al, Ni, Ag, Au, and Cm obtained from the DCSs for each potential. For energies between 200 eV and 1 keV, the largest differences are about 20% (for H, Au, and Cm); at higher energies, the differences are

  1. 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.

  2. 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.

  3. Electronic Transition Dipole Moment and Radiative Lifetime Calculations of Lithium Dimer Ion-Pair States

    Science.gov (United States)

    Sanli, Aydin; Beecher, David; Lyyra, Marjatta; Magnier, Sylvie; Ahmed, Ergin

    2016-05-01

    Lithium dimer molecular electronic states exhibit double wells and shoulders due to the interaction with the Li+ + Li- ion-pair configuration. The double well behavior is predominantly observed for higher lying electronic states of 1Σg+ symmetry at larger internuclear distance. The ion-pair character of these potential energy curves makes their lifetimes also interesting because of the unusual behavior of their transition dipole moments which exhibit rapid changes around potential curve shoulders and double wells. In this work we present a computational study of lifetimes and transition dipole moment matrix elements for the lithium dimer ion-pair states. We report here the ab initio calculated electronic transition dipole moments between the n1Σg+ states and the A1Σu+ state, that vary strongly as a function of internuclear distance. In addition, we have calculated the radiative lifetimes, τ, of these ion-pair states and compare them with experimental results from literature when available.

  4. Calculation of the surface energy of fcc-metals with the empirical electron surface model

    International Nuclear Information System (INIS)

    The empirical electron surface model (EESM) based on the empirical electron theory and the dangling bond analysis method has been used to establish a database of surface energy for low-index surfaces of fcc-metals such as Al, Mn, Co, Ni, Cu, Pd, Ag, Pt, Au, and Pb. A brief introduction of EESM will be presented in this paper. The calculated results are in agreement with experimental and other theoretical values. Comparison of the experimental results and calculation values shows that the average relative error is less than 10% and these values show a strong anisotropy. As we predicted, the surface energy of the close-packed plane (1 1 1) is the lowest one of all index surfaces. For low-index planes, the order of the surface energies is γ(111) (100) (110) (210). It is also found that the dangling bond electron density and the spatial distribution of covalent bonds have a great influence on surface energy of various index surfaces.

  5. 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.

  6. 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. PMID:23345171

  7. Calculations of the electron-damping force on moving-edge dislocations

    International Nuclear Information System (INIS)

    Dynamic effect of a moving dislocation has been recognized as one of essential features of deformation behavior at very low temperatures. Damping mechanisms are the central problems in this field. Based on the free-electron-gas model, the electron-damping force (friction force) on a moving-edge dislocation in a normal state is estimated. By applying classical MacKenzie-Sondheimer's procedures, the electrical resistivity caused by a moving dislocation is first estimated, and the damping force is calculated as a Joule-heat-energy dissipation. The calculated values are 3.63x10-6, 7.62x10-7 and 1.00x10-6 [dyn sec/cm-2] for Al, Cu and Pb, respectively. These values show fairly good agreements as compared with experimental results. Also, numerical calculations are carried out to estimate magnetic effects caused by a moving dislocation. The results are negative and any magnetic effects are not expected. In order to treat deformation behavior at very low temperatures, a unification of three important deformation problems is attempted and a fundamental equation is derived

  8. 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.

  9. Calculation of dose-rate conversion factors for external exposure to photons and electrons

    International Nuclear Information System (INIS)

    Methods are presented for the calculation of dose-rate conversion factors for external exposure to photon and electron radiation from radioactive decay. A dose-rate conversion factor is defined as the dose-equivalent rate per unit radionuclide concentration. Exposure modes considered are immersion in contaminated air, immersion in contaminated water, and irradiation from a contaminated ground surface. For each radiation type and exposure mode, dose-rate conversion factors are derived for tissue-equivalent material at the body surface of an exposed individual. In addition, photon dose-rate conversion factors are estimated for 22 body organs. The calculations are based on the assumption that the exposure medium is infinite in extent and that the radionuclide concentration is uniform. The dose-rate conversion factors for immersion in contaminated air and water then follow from the requirement that all of the energy emitted in the radioactive decay is absorbed in the infinite medium. Dose-rate conversion factors for ground-surface exposure are calculated at a reference location above a smooth, infinite plane using the point-kernel integration method and known specific absorbed fractions for photons and electrons in air

  10. Calculations of the electron-damping force on moving-edge dislocations

    Energy Technology Data Exchange (ETDEWEB)

    Mohri, T.

    1982-11-01

    Dynamic effect of a moving dislocation has been recognized as one of essential features of deformation behavior at very low temperatures. Damping mechanisms are the central problems in this field. Based on the free-electron-gas model, the electron-damping force (friction force) on a moving-edge dislocation in a normal state is estimated. By applying classical MacKenzie-Sondheimer's procedures, the electrical resistivity caused by a moving dislocation is first estimated, and the damping force is calculated as a Joule-heat-energy dissipation. The calculated values are 3.63x10/sup -6/, 7.62x10/sup -7/ and 1.00x10/sup -6/ (dyn sec/cm/sup -2/) for Al, Cu and Pb, respectively. These values show fairly good agreements as compared with experimental results. Also, numerical calculations are carried out to estimate magnetic effects caused by a moving dislocation. The results are negative and any magnetic effects are not expected. In order to treat deformation behavior at very low temperatures, a unification of three important deformation problems is attempted and a fundamental equation is derived.

  11. Theoretical calculations on the atomic and electronic structure of β-SiC(110) surface

    Institute of Scientific and Technical Information of China (English)

    2002-01-01

    We present a theoretical calculation of the atomic and electronic structure of β-SiC and its non-polar (110) surface using the full potential linear augmented plane wave (FPLAPW) approach. The calculated lattice constant and bulk modulus of β-SiC crystal are in excellent agreement with experimental data. The atomic and electronic structure of β-SiC(110) surface has been calculated by employing the slab and supercell model. It is found that the surface is characterized by a top-layer bond-length-contracting rotation relaxation in which the Si-surface atom moves closer towards the substrate while the C-surface atom moves outward. This relaxation is analogous to that of Ⅲ-Ⅴ semi-conductor surface. The driving mechanism for this atomic rearrangement is that the Si atom tends to a planar sp2-like bonding situation with its three N neighbors and the N atom tends to a p3-like bonding with its three Si neighbors. Furthermore, surface relaxation induces the change from metallic to semiconducting characterization.

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

    International Nuclear Information System (INIS)

    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

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

    Science.gov (United States)

    Akdim, Brahim; Pachter, Ruth; Naik, Rajesh R.

    2015-05-01

    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.

  14. 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.)

  15. Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator

    Energy Technology Data Exchange (ETDEWEB)

    Brandt, Sven; Pernpointner, Markus, E-mail: Markus.Pernpointner@pci.uni-heidelberg.de

    2015-07-09

    Highlights: • We perform four-component correlated excitation spectra calculations of the alkaline earth metals. • We stress the relevance of a relativistic treatment in case of heavy systems. • The excellent performance of two-component variants is shown. • The wide applicability of propagators for accurate electronic structure calculations is demonstrated. - Abstract: In this work we use the recently implemented four-component polarization propagator for accurate single excitation calculations of alkaline earth metals and compare our results to experimental data. Various approximations to the Dirac–Coulomb Hamiltonian are additionally tested. In Ca spin–orbit coupling already leads to noticeable zero field splitting, which gradually increases for the heavier homologs finally invalidating the singlet and triplet state characterizations. For all systems we observe a very good agreement with experimental transition energies in the considered energy range. For Sr, Ba and Ra non-relativistic approaches already exhibit unacceptable deviations in the reproduction of transition energies and spectral structure. The obtained excited final states are analyzed in terms of atomic donor and acceptor orbital contributions. Our results stress the necessity to use relativistic implementations of the polarization propagator for an accurate description of both electron correlation and relativistic effects contributing to excitation spectra of heavy systems.

  16. Opportunist combination of electronic technologies for real time calculations in the Tore Supra Tokamak

    International Nuclear Information System (INIS)

    The Tore Supra tokamak real-time plasma control is based on measurements coming from various diagnostics. The complexity of all the events that occur during plasma is at the origin of measurements disturbances which have to be corrected in real time in order to ensure an optimal control. The signal correction does not just mean processing but requires complex algorithms. Electronics does not only need to process and adapt electrical signals, but it has to include corrections by mathematical calculation. The FPGA (field-programmable gate array) technology, with the help of basic adapted electronics, allows integrating the entire real time calculation and digital data transmission on the network. FMC (FPGA Mezzanine Card) coupled with in-house motherboard, which is used both as the interface with Tore Supra specific systems and as the support for other signals processing options, is the perfect answer to this request. The FMC includes a FPGA, memory, Ethernet port and multiple I/O for interfacing with the motherboard and Tore Supra signals. The algorithms are developed in VHDL (Very high speed integrated circuit Hardware Description Language), parallel process management that promotes faster calculation than a common μC (Micro-controller) in one clock pulse. The flexibility, the low cost and the implementation speed allow fitting a large number of various applications in fields where no 'off-theshelf' component can be found. And more specifically, in research and experimentation, algorithms can be continuously improved or modified for new requirements. (authors)

  17. 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...

  18. Evaluation of valence band top and electron affinity of SiO2 and Si-based semiconductors using X-ray photoelectron spectroscopy

    Science.gov (United States)

    Fujimura, Nobuyuki; Ohta, Akio; Makihara, Katsunori; Miyazaki, Seiichi

    2016-08-01

    An evaluation method for the energy level of the valence band (VB) top from the vacuum level (VL) for metals, dielectrics, and semiconductors from the results of X-ray photoelectron spectroscopy (XPS) is presented for the accurate determination of the energy band diagram for materials of interest. In this method, the VB top can be determined by the energy difference between the onset of VB signals and the cut-off energy for secondary photoelectrons by considering the X-ray excitation energy (hν). The energy level of the VB top for three kinds of Si-based materials (H-terminated Si, wet-cleaned 4H-SiC, and thermally grown SiO2) has been investigated by XPS under monochromatized Al Kα radiation (hν = 1486.6 eV). We have also demonstrated the determination of the electron affinity for the samples by this measurement technique in combination with the measured and reported energy bandgaps (E g).

  19. Calculation of total cross sections for electron capture in collisions of Carbon ions with H(D,T)(1s)

    International Nuclear Information System (INIS)

    The calculations of total cross sections of electron capture in collisions of Cq+ with H(1s) are reviewed. At low collision energies, new calculations have been performed, using molecular expansions, to analyze isotope effects. The Classical Trajectory Monte Carlo method have been also applied to discuss the accuracy of previous calculations and to extend the energy range of the available cross sections

  20. Effect of hydrostatic pressure on structural and electronic properties of TGS crystals (first-principle calculations

    Directory of Open Access Journals (Sweden)

    B.Andriyevsky

    2007-01-01

    Full Text Available First principle calculations of the effect of hydrostatic pressure on the structural and electronic parameters of TGS crystals have been carried out within the framework of density functional theory using the CASTEP code. The volume dependence of total electronic energy E(V of the crystal unit cell satisfies the third-order Birch-Murnaghan isothermal equation of state. For the pressure range of -5...5 GPa, the bulk modulus was found to be equal to K=45 ± 5 GPa. The relative pressure changes of the unit cell parameters were found to be linear in the range of -5...5 GPa. Crossing of the pressure dependencies of enthalpy corresponding to the ferroelectric and non-ferroelectric phases at P=7.7 GPa testifies to the probable pressure induced phase transition in TGS crystal.

  1. Electron swarm transport coefficients in H2O - He mixtures: Experiment and calculations

    Science.gov (United States)

    de Urquijo, J.; Juárez, A. M.; Hernández-Ávila, J. L.; Basurto, E. E.; Ness, K. F.; Robson, R. E.; White, Ron; Brunger, M. J.

    2013-09-01

    In this presentation we report recent measurements of electron swarm transport coefficients using the pulsed-Townsend technique for mixtures of water and helium over the range of applied fields E/N from 0-200Td. Comparison is made with transport coefficients calculated using a multi-term Boltzmann equation solution and recently proposed electron-water cross-section sets. This represents a new and more discriminative test on the accuracy and consistency of such sets. Negative differential conductivity is observed for a small window of mixture ratios, even though the pure gases themselves do not demonstrate NDC. Similar interesting effects are observed in the ionization rates as a function of the mixture ratios. The origin of these behaviours will be discussed. Work supported by the Australian Research Council (DP and COE schemes) and by PAPIIT-UNAM IN 116111.

  2. Calculation of total and ionization cross sections for electron scattering by primary benzene compounds

    Science.gov (United States)

    Singh, Suvam; Naghma, Rahla; Kaur, Jaspreet; Antony, Bobby

    2016-07-01

    The total and ionization cross sections for electron scattering by benzene, halobenzenes, toluene, aniline, and phenol are reported over a wide energy domain. The multi-scattering centre spherical complex optical potential method has been employed to find the total elastic and inelastic cross sections. The total ionization cross section is estimated from total inelastic cross section using the complex scattering potential-ionization contribution method. In the present article, the first theoretical calculations for electron impact total and ionization cross section have been performed for most of the targets having numerous practical applications. A reasonable agreement is obtained compared to existing experimental observations for all the targets reported here, especially for the total cross section.

  3. Ab Initio Calculations on Halogen Bond Between N-Br and Electron-donating Groups

    Institute of Scientific and Technical Information of China (English)

    WANG Yan-hua; CHEN Xue-song; ZOU Jian-wei; YU Qing-sen

    2007-01-01

    Ab initio calculations of complexes formed between N-bromosuccinimide and a series of electron-donating groups were performed at the level of MP2/Lanl2DZ* to gain a deeper insight into the nature of the N-Br halogen stronger halogen-bonding complex than the C-Br. A comparison of neutral hydrogen bond complex series reveals that the electron-donating capacities of the atoms decrease in the order, N>O>S; O(sp3)>O(sp2), which is adequate for the C-Br halogen bonding. Interaction energies, in conjunction with the geometrical parameters show that the affinitive capacity of trihalide anions X-3 with N-bromosuccinimide are markedly lower than that of the corresponding X- with N-bromosuccinimide, even lower than those of neutral molecules with N-bromosuccinimide. AIM analyses further confirmed the above results.

  4. Transition radiation from relativistic electrons crossing a perfectly conducting conical surface: Calculation and experiment

    Energy Technology Data Exchange (ETDEWEB)

    Koltsov, A. V., E-mail: koltsov@x4u.lebedev.ru; Serov, A. V., E-mail: serov@x4u.lebedev.ru [Russian Academy of Sciences, Lebedev Physical Institute (Russian Federation)

    2013-05-15

    The angular distributions of the transition radiation intensity when a charged particle passes through the vertex of a perfectly conducting conical surface have been calculated. The radiation generated both when the particle exits the conductor and when it falls on the conductor has been considered. The angular distributions of the intensity of the transition radiation generated by a bunch of relativistic electrons have been measured in the millimeter wavelength range. A microtron with a particle energy of 7.4 MeV was the source of electrons. The influence of the particle injection direction and the conical-surface opening angle on the angular distribution of the radiation intensity has been studied. The measurements have shown that the distribution of the radiation generated by a charge when it enters the horn differs significantly in pattern from the distribution when it exits the horn.

  5. Full two-electron calculations of antiproton collisions with molecular hydrogen

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Saenz, Alejandro

    2010-01-01

    Total cross sections for single ionization and excitation of molecular hydrogen by antiproton impact are presented over a wide range of impact energies from 1 keV to 6.5 MeV. A nonperturbative time-dependent close-coupling method is applied to fully treat the correlated dynamics of the electrons...... is demonstrated. The present findings provide benchmark results which might be useful for the development of molecular models........ Good agreement is obtained between the present calculations and experimental measurements of single-ionization cross sections at high energies, whereas some discrepancies with the experiment are found around the maximum. The importance of the molecular geometry and a full two-electron description...

  6. 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......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...

  7. 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.

  8. 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.

  9. Comparison of optics and electronics for the calculation of matrix-vector products

    Science.gov (United States)

    Gary, C. K.

    1992-01-01

    Optical processors are attractive because of their ability to perform massively parallel operations such as matrix vector products. The inherently analog nature of optical calculations requires that optical processors be based on analog computations. While the speed at which such analog operations can be performed as well as the natural parallelism of optical systems are great advantages of optical processors, the analog representation of values severely limits the achievable accuracy. Furthermore, optical processors are limited by the need to convert information to and from the intensity of light. Digitization can be used to increase the accuracy of optical matrix-vector processors, but causes a severe reduction in speed. This paper compares the throughput and power requirements of optical and electronic processors, showing that optical matrix-vector processors can provide a greater number of operations/Watt than conventional electronics.

  10. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    Science.gov (United States)

    Cao, Jun; Xie, Zhi-Zhong; Yu, Xiaodong

    2016-08-01

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S2 state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the Osbnd C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2sbnd 5 bond formation. The azirine and bicyclic intermediates in the S0 state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T1 state have been proposed for these phototranspositions.

  11. 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.

  12. On an economic prediction of the finer resolution level wavelet coefficients in electron structure calculations

    CERN Document Server

    Nagy, Szilvia

    2015-01-01

    In wavelet based electron structure calculations introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in large matrices to calculate with and a large number of coefficients to be stored. In our previous work we have developed an adaptively refining solution scheme that determines the indices, where refined basis functions are to be included, and later a method for predicting the next, finer resolution coefficients in a very economic way. In the present contribution we would like to determine, whether the method can be applied for predicting not only the first, but also the other, higher resolution level coefficients. Also the energy expectation values of the predicted wave functions are studied, as well as the scaling behaviour of the coefficients in the fine resolution limit.

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

    International Nuclear Information System (INIS)

    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.

  14. 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.

  15. Role of ab-initio calculations in elucidating properties of hydrated and ammoniated electrons

    International Nuclear Information System (INIS)

    The properties of solvated electrons are analyzed in terms of a self-consistent modified continuum model based on the techniques of ab initio molecular quantum mechanics. The model is semiclassical in spirit, employing the quantum mechanical density for the excess charge and the first solvation shell in conjunction with classical electrostatics, and is developed in a general form which can be straightforwardly applied to special cases of interest, such as the solvated mono- and dielectron complexes. The advantages and disadvantages of the technique are discussed in relation to other more empirical approaches. Computational results are presented for excess electrons (mono- and dielectrons) in water and ammonia, and the role of long-range polarization of the medium in localizing the excess charge is analyzed. The variationally determined ground states are characterized in terms of equilibrium solvation shell geometry (appreciable cavities are implied for both water and ammonia), solvation energy, photoionization energy, and charge distribution. The finding of negative spin densities at the first solvent shell protons underscores the importance of a many electron theoretical treatment. Preliminary results for excited states are also reported. The calculated results are compared with experimental and other theoretical data, and the sensitivity of the results to various features of the model is discussed. Particular attention is paid to the number of solvent molecules required to trap the excess electron

  16. Molecule-optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules

    CERN Document Server

    Gidofalvi, Gergely

    2014-01-01

    Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of the anti-Hermitian contracted Schr{\\"o}dinger equation (ACSE) for the one- and two-electron reduced density matrices (RDMs) to generate an approximate set of natural orbitals for strongly correlated quantum systems. The natural-orbital basis set is truncated to generate a molecule-optimized basis set whose rank matches that of a standard correlation-consistent basis set optimized for the atoms. We show that basis-set truncation by approximate natural orbitals can be viewed as a one-electron unitary transformation of the Hamiltonian operator and suggest an extension of approximate natural-orbital truncations through two-electron unitary transformations of the Hamiltonian operator, such as those employed in the solution of the ACSE. The molecule-optimized basis set from the ACS...

  17. Electronic structure calculations of atomic transport properties in uranium dioxide: influence of strong correlations

    International Nuclear Information System (INIS)

    Uranium dioxide UO2 is the standard nuclear fuel used in pressurized water reactors. During in-reactor operation, the fission of uranium atoms yields a wide variety of fission products (FP) which create numerous point defects while slowing down in the material. Point defects and FP govern in turn the evolution of the fuel physical properties under irradiation. In this study, we use electronic structure calculations in order to better understand the fuel behavior under irradiation. In particular, we investigate point defect behavior, as well as the stability of three volatile FP: iodine, krypton and xenon. In order to take into account the strong correlations of uranium 5f electrons in UO2, we use the DFT+U approximation, based on the density functional theory. This approximation, however, creates numerous metastable states which trap the system and induce discrepancies in the results reported in the literature. To solve this issue and to ensure the ground state is systematically approached as much as possible, we use a method based on electronic occupancy control of the correlated orbitals. We show that the DFT+U approximation, when used with electronic occupancy control, can describe accurately point defect and fission product behavior in UO2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

  18. Exact second Born calculations of 1s-1s electron capture in p+H

    International Nuclear Information System (INIS)

    Exact numerical calculations for 1s-1s electron capture by protons on hydrogen show that the second Born approximation is characterised by a peak in the differential cross section at thetasub(cm) = 0.0540 when the projectile energy is above 5 MeV. Below 5 MeV this peak disappears. Between 3 and 1000 MeV the total non-relativistic cross section in the second-order Brinkman-Kramers (BK) approximation lies below the first-order BK total cross section. (author)

  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. 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.

  1. Finite element method and isogeometric analysis in electronic structure calculations: convergence study

    CERN Document Server

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

    2015-01-01

    We compare convergence of isogeometric analysis (IGA), a spline modification of finite element method (FEM), with FEM in the context of our real space code for ab-initio electronic structure calculations of non-periodic systems. The convergence is studied on simple sub-problems that appear within the density functional theory approximation to the Schr\\"odinger equation: the Poisson problem and the generalized eigenvalue problem. We also outline the complete iterative algorithm seeking a fixed point of the charge density of a system of atoms or molecules, and study IGA/FEM convergence on a benchmark problem of nitrogen atom.

  2. Calculating method for confinement time and charge distribution of ions in electron cyclotron resonance sources

    Energy Technology Data Exchange (ETDEWEB)

    Dougar-Jabon, V.D. [Escuela de Fisica, Universidad Industrial de Santander, A.A. 678, Bucaramanga (Colombia); Umnov, A.M. [Russian Friendship University, 117198 Moscow (Russia); Kutner, V.B. [Joint Institute for Nuclear Research, Dubna (Russia)

    1996-03-01

    It is common knowledge that the electrostatic pit in a core plasma of electron cyclotron resonance sources exerts strict control over generation of ions in high charge states. This work is aimed at finding a dependence of the lifetime of ions on their charge states in the core region and to elaborate a numerical model of ion charge dispersion not only for the core plasmas but for extracted beams as well. The calculated data are in good agreement with the experimental results on charge distributions and magnitudes for currents of beams extracted from the 14 GHz DECRIS source. {copyright} {ital 1996 American Institute of Physics.}

  3. 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%.

  4. 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.

  5. Electronic structure calculations of europium chalcogenides EuS and EuSe

    International Nuclear Information System (INIS)

    We have performed ab-initio self-consistent calculations on the full-potential linear muffin-tin orbital method with the local-density approximation and local spin-density approximation to investigate the structural and electronic properties of EuS and EuSe in its stable (NaCl-B1) and high-pressure phases. The magnetic phase stability was determined from the total energy calculations for both the nonmagnetic (NM) and magnetic (M) phases. These theoretical calculations clearly indicate that both at ambient and high pressures, the magnetic phase is more stable than the nonmagnetic phase. The transition pressure at which these compounds undergo the structural phase transition from NaCl-B1 to CsCl-B2 phase is calculated. The elastic constants at equilibrium in both NaCl-B1 and CsCl-B2 structures are also determined. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  6. New methods for quantum mechanical calculations of inelastic atom-molecule collisions and electron scattering

    International Nuclear Information System (INIS)

    New methods for the accurate quantum mechanical treatment of inelastic atom-molecule collisions and electron scattering are considered. The advantages of expanding the system wave function in adiabatic basis functions are emphasized. For a model collinear He-H2 system, the advantages of using vibrationally adiabatic basis functions in close coupling calculations of vibrationally elastic and inelastic transition probabilities are shown. For this system the detailed dynamics of multiquantum transitions is also considered, and the significance of various reactance matrix elements is probed. The close coupling method with conventional, l-dominant, and rotationally and orbitally adiabatic basis functions is applied to rotationally inelastic electron-molecule scattering in the laboratory frame. Electron-N2 scattering is treated in the rigid rotator approximation at total energy E = 30 eV and total angular momentum J = 5. The l-dominant bases afford a useful approximation, but dramatically more accurate results can be obtained with even smaller adiabatic bases. The accuracy and efficiency of close coupling calculations using conventional, l-dominant, adiabatic, and adiabatic l-dominant bases in rotationally inelastic atom-molecule scattering are compared. He-HF is treated in the rigid-rotator approximation at E = 0.05 and 0.017 eV for J = 4, 12, and 20. The effect of various reactance matrix elements on the partial cross sections is shown. S-, p-, and d-wave inelastic e-H scattering is treated in the 1s-2s close coupling approximation. The effects of electron exchange can be successfully approximated by replacing the nonlocal exchange potentials with approximate energy-dependent local potentials

  7. 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.

  8. 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.

  9. 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.

  10. Continuum-atomistic simulation of picosecond laser heating of copper with electron heat capacity from ab initio calculation

    OpenAIRE

    Ji, Pengfei; Zhang, Yuwen

    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 ...

  11. Electronic structures of halogen-doped Cu2O based on DFT calculations

    Science.gov (United States)

    Zhao, Zong-Yan; Yi, Juan; Zhou, Da-Cheng

    2014-01-01

    In order to construct p—n homojunction of Cu2O-based thin film solar cells that may increase its conversion efficiency, to synthesize n-type Cu2O with high conductivity is extremely crucial, and considered as a challenge in the near future. The doping effects of halogen on electronic structure of Cu2O have been investigated by density function theory calculations in the present work. Halogen dopants form donor levels below the bottom of conduction band through gaining or losing electrons, suggesting that halogen doping could make Cu2O have n-type conductivity. The lattice distortion, the impurity formation energy, the position, and the band width of donor level of Cu2O1-xHx (H = F, Cl, Br, I) increase with the halogen atomic number. Based on the calculated results, chlorine doping is an effective n-type dopant for Cu2O, owing to the lower impurity formation energy and suitable donor level.

  12. Calculation of the surface energy of hcp-metals with the empirical electron theory

    International Nuclear Information System (INIS)

    A brief introduction of the surface model based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) is presented in this paper. The anisotropy of spatial distribution of covalent bonds of hexagonal close-packed (hcp) metals such as Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Cd, Hf, and Re, has been analyzed. And under the first-order approximation, the calculated surface energy values for low index surfaces of these hcp-metals are in agreement with experimental and other theoretical values. Correlated analysis showed that the anisotropy of surface energy of hcp-metals was related with the ratio of lattice constants (c/a). The calculation method for the research of surface energy provides a good basis for models of surface science phenomena, and the model may be extended to the surface energy estimation of more metals, alloys, ceramics, and so on, since abundant information about the valence electronic structure (VES) is generated from EET.

  13. 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.

  14. 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).

  15. 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

  16. 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.

  17. 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.

  18. Electronic and optical properties of titanium nitride bulk and surfaces from first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Mehmood, Faisal [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States); General Dynamics Information Technology, Inc., Dayton, Ohio 45433 (United States); Pachter, Ruth, E-mail: ruth.pachter@us.af.mil; Murphy, Neil R.; Johnson, Walter E. [Air Force Research Laboratory, Materials and Manufacturing Directorate, Wright-Patterson Air Force Base, Ohio 45433 (United States)

    2015-11-21

    Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G{sub 0}W{sub 0}, GW{sub 0} to partially self-consistent sc-GW{sub 0}, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW{sub 0}-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

  19. 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.

  20. 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...

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

    Science.gov (United States)

    Roberts, B. M.; Dzuba, V. A.; Flambaum, V. V.; Pospelov, M.; Stadnik, Y. V.

    2016-06-01

    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 could potentially explain the DAMA modulation signal. While we find that the modulation fraction of all events with energy deposition above 2 keV in NaI can be quite significant, reaching ˜50 %, the relevant parts of the parameter space are excluded by the XENON10 and XENON100 experiments.

  2. 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.

  3. 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...

  4. Electron interaction cross sections in Al and Al2O3; calculations of mean free paths, stopping powers, and electron slowing-down spectra

    International Nuclear Information System (INIS)

    An area of concern in the study of slowing-down spectra and interaction cross sections has been the lack of adequate theoretical information on electron interaction probabilities in solids, particularly in the electron energy region below a few keV. By using previously developed models, new calculations of cross sections for ionization by electrons of inner shells in Al and O atoms and a model insulator theory used to describe the valence band in Al2O3 are discussed. These new calculations are combined with earlier work to provide an improved description of electron interactions in Al metal and in the insulator Al2O3. Some examples of mean free path, stopping power, and electron slowing-down flux calculations for these materials are described. (7 figures) (U.S.)

  5. 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

  6. 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

  7. Calculation of water/air stopping-power ratios using EGS4 with explicit treatment of electron-positron differences

    International Nuclear Information System (INIS)

    Using the EGS4 Monte Carlo simulation program, a general purpose code has been written to calculate Bragg--Gray and Spencer--Attix stopping-power ratios for use in radiation dosimetry. The stopping-power ratios can be calculated in any material in any region in a general cylindrical geometry with a large number of source geometries possible. The calculations take into account for the first time the differences between the stopping powers and the inelastic scattering of positrons and electrons. The results show that previous calculations ignoring these effects were accurate. The present results agree, typically within 0.1%, with the Spencer--Attix water-to-air stopping-power ratios for broad parallel beams of electrons given in the AAPM and IAEA protocols except at the surface where the present calculations follow the buildup of secondary electrons in more detail and see a 2% reduction in the stopping-power ratios

  8. Study on the electronic structure of nickel hydroxide by quantum chemical DV-Xα calculation

    Institute of Scientific and Technical Information of China (English)

    2008-01-01

    The electronic structures of atom clusters Ni7O12H122+and Ni7O12H-9 of β-Ni(OH)2 were calculated by quantum chemical DV-Xα method.By analyzing the state densities,orbital populations,net charges and electric charge density differences of the selected clusters,it was indicated that β-Ni(OH)2 was not typical ionic crystal,and the bonds between Ni and O atoms had obvious covalent characteristics.The bonds between H atom and other atoms in the crystal structure were weaker,which ensured that H atoms can easily deintercalate and intercalate into β-Ni(OH)2-The structure of β-Ni(OH)2 was not changed by moderate de-intercalation of H atoms.However,with the excessive de-intercalation of H atoms,the structure of β-Ni(OH)2 changed and the electrochemical active properties were reduced.

  9. Self-Consistent Calculation on the Time-Dependent Electrons Transport Properties of a Quantum Wire

    Directory of Open Access Journals (Sweden)

    J. Chuen

    2015-01-01

    Full Text Available Responses of a quantum wire (QW connected with wide reservoirs to time-dependent external voltages are investigated in self-consistent manner. Distributions of the internal potential and the induced charge density, capacitance, and conductance are calculated. Results indicate that these physical quantities depend strongly on the Fermi energy of systems and the frequency of external voltages. With the increase of the Fermi energy, capacitance and conductance show some resonant peaks due to the open of the next higher quantum channels and the oscillations related to the longitudinal resonant electron states. Frequency-dependent conductance shows two different responses to the external voltages, inductive-like and capacitive-like; and the peaks structure of capacitance is related to the plasmon-like excitation in mesoscopic conductor.

  10. 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.

  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. 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.

  13. Improving the calculation of electron paramagnetic resonance hyperfine coupling tensors for d-block metals

    DEFF Research Database (Denmark)

    Hedegård, Erik Donovan; Kongsted, Jacob; Sauer, Stephan P. A.

    2012-01-01

    Calculation of hyperfine coupling constants (HFCs) of Electron Paramagnetic Resonance from first principles can be a beneficial compliment to experimental data in cases where the molecular structure is unknown. We have recently investigated basis set convergence of HFCs in d-block complexes......-property basis set, CP(PPP). While aug-cc-pVTZ-J provides hyperfine coupling constants that are almost identical to the converged series (aug-cc-pVTZ-Juc), we observe that not only the regular but also the core-valence correlation basis sets provide results far from the converged results. The usage...... and obtained a set of basis functions for the elements Sc–Zn, which were saturated with respect to both the Fermi contact and spin-dipolar components of the hyperfine coupling tensor [Hedeg°ard et al., J. Chem. Theory Comput., 2011, 7, pp. 4077-4087]. Furthermore, a contraction scheme was proposed leading...

  14. The structural and electronic properties of amorphous HgCdTe from first-principles calculations

    International Nuclear Information System (INIS)

    Amorphous mercury cadmium telluride (a-MCT) model structures, with x being 0.125 and 0.25, are obtained from first-principles calculations. We generate initial structures by computation alchemy method. It is found that most atoms in the network of amorphous structures tend to be fourfold and form tetrahedral structures, implying that the chemical ordered continuous random network with some coordination defects is the ideal structure for a-MCT. The electronic structure is also concerned. The gap is found to be 0.30 and 0.26 eV for a-Hg0.875Cd0.125Te and a-Hg0.75Cd0.25Te model structures, independent of the composition. By comparing with the properties of crystalline MCT with the same composition, we observe a blue-shift of energy band gap. The localization of tail states and its atomic origin are also discussed. (paper)

  15. Synthesis, characterization and DFT calculations of electronic and optical properties of CaMoO4

    Science.gov (United States)

    Bouzidi, Chaker; Horchani-Naifer, Karima; Khadraoui, Zied; Elhouichet, Habib; Ferid, Mokhtar

    2016-09-01

    The electronic and optical properties of calcium molybdate (CaMoO4) have been determined by X-ray diffraction, spectroscopic measurements and calculations of energy-band structures, density of states, and optical response functions by density functional theory. The chemical bonding analysis indicates that Mo-O bonds exhibit more covalent character than the Ca-O bond. The linear photon-energy-dependent dielectric functions, conductivity, refractive index, reflectivity and extinction coefficients were investigated and analyzed. The results are in agreement with previous theoretical works and the experimental data. Reflectivity spectra revealed that the CaMoO4 promises as good coating materials in the energy region of 9.3-11.6 eV with reflectivity larger than 75%.

  16. 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...

  17. Calculation of the lowest electronic excitations of the alkaline earth metals using the relativistic polarization propagator

    Science.gov (United States)

    Brandt, Sven; Pernpointner, Markus

    2015-07-01

    In this work we use the recently implemented four-component polarization propagator for accurate single excitation calculations of alkaline earth metals and compare our results to experimental data. Various approximations to the Dirac-Coulomb Hamiltonian are additionally tested. In Ca spin-orbit coupling already leads to noticeable zero field splitting, which gradually increases for the heavier homologs finally invalidating the singlet and triplet state characterizations. For all systems we observe a very good agreement with experimental transition energies in the considered energy range. For Sr, Ba and Ra non-relativistic approaches already exhibit unacceptable deviations in the reproduction of transition energies and spectral structure. The obtained excited final states are analyzed in terms of atomic donor and acceptor orbital contributions. Our results stress the necessity to use relativistic implementations of the polarization propagator for an accurate description of both electron correlation and relativistic effects contributing to excitation spectra of heavy systems.

  18. 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...

  19. Is C50 a superaromat? Evidence from electronic structure and ring current calculations.

    Science.gov (United States)

    Matías, Ana Sanz; Havenith, Remco W A; Alcamí, Manuel; Ceulemans, Arnout

    2016-04-28

    The fullerene-50 is a 'magic number' cage according to the 2(N + 1)(2) rule. For the three lowest isomers of C50 with trigonal and pentagonal symmetries, we calculate the sphericity index, the spherical parentage of the occupied π-orbitals, and the current density in an applied magnetic field. The minimal energy isomer, with D3 symmetry, comes closest to a spherical aromat or a superaromat. In the D5h bond-stretch isomers the electronic structure shows larger deviations from the ideal spherical shells, with hybridisation or even reversal of spherical parentages. It is shown that relative stabilities of fullerene cages do not correlate well with aromaticity, unlike the magnetic properties which are very sensitive indicators of spherical aromaticity. Superaromatic diamagnetism in the D3 cage is characterized by global diatropic currents, which encircle the whole cage. The breakdown of sphericity in the D5h cages gives rise to local paratropic countercurrents. PMID:26444568

  20. 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.

  1. 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)

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

    International Nuclear Information System (INIS)

    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.)

  3. 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.

  4. 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.)

  5. 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.

  6. 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. PMID:26465580

  7. Calculation of radiation attenuation coefficients, effective atomic numbers and electron densities for some building materials

    International Nuclear Information System (INIS)

    Some building materials, regularly used in Turkey, such as sand, cement, gas concrete (lightweight, aerated concrete), tile and brick, have been investigated in terms of mass attenuation coefficient, effective atomic, numbers (Zeff), effective electron densities (Ne) and photon interaction cross section (σa) at 14 different energies from 81- to 1332-keV gamma-ray energies. The gamma rays were detected by using gamma-ray spectroscopy, a High Purity Germanium (HPGe) detector. The elemental compositions of samples were analysed using an energy dispersive X-ray fluorescence spectrometer. Mass attenuation coefficients of these samples have been compared with tabulations based upon the results of WinXcom. The theoretical mass attenuation coefficients were estimated using the mixture rule and the experimental values of investigated parameters were compared with the calculated values. The agreement of measured values of mass attenuation coefficient, effective atomic numbers, effective electron densities and photon interaction cross section with the theory has been found to be quite satisfactory. (authors)

  8. Calculation of radiation attenuation coefficients, effective atomic numbers and electron densities for some building materials.

    Science.gov (United States)

    Damla, N; Baltas, H; Celik, A; Kiris, E; Cevik, U

    2012-07-01

    Some building materials, regularly used in Turkey, such as sand, cement, gas concrete (lightweight, aerated concrete), tile and brick, have been investigated in terms of mass attenuation coefficient (μ/ρ), effective atomic, numbers (Z(eff)), effective electron densities (N(e)) and photon interaction cross section (σ(a)) at 14 different energies from 81- to 1332-keV gamma-ray energies. The gamma rays were detected by using gamma-ray spectroscopy, a High Purity Germanium (HPGe) detector. The elemental compositions of samples were analysed using an energy dispersive X-ray fluorescence spectrometer. Mass attenuation coefficients of these samples have been compared with tabulations based upon the results of WinXcom. The theoretical mass attenuation coefficients were estimated using the mixture rule and the experimental values of investigated parameters were compared with the calculated values. The agreement of measured values of mass attenuation coefficient, effective atomic numbers, effective electron densities and photon interaction cross section with the theory has been found to be quite satisfactory. PMID:22128356

  9. 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...

  10. 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.

  11. Study on the electronic structure and the optical performance of YB6 by the first-principles calculations

    OpenAIRE

    Lihua Xiao; Yuchang Su; Hongyang Chen; Min Jiang; Sainan Liu; Zexing Hu; Ruifeng Liu; Ping Peng; Yuanlong Mu; Diya Zhu

    2011-01-01

    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.

  12. 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.

  13. Experimentation and Theoretic Calculation of a BODIPY Sensor Based on Photoinduced Electron Transfer for Ions Detection

    Science.gov (United States)

    Lu, Hua; Zhang, Shushu; Liu, Hanzhuang; Wang, Yanwei; Shen, Zhen; Liu, Chungen; You, Xiaozeng

    2009-12-01

    A boron-dipyrromethene (BODIPY)-based fluorescence probe with a N,N'-(pyridine-2, 6-diylbis(methylene))-dianiline substituent (1) has been prepared by condensation of 2,6-pyridinedicarboxaldehyde with 8-(4-amino)-4,4-difluoro-1,3,5,7-tetramethyl-4-bora-3a,4a-diaza-s-indacene and reduction by NaBH4. The sensing properties of compound 1 toward various metal ions are investigated via fluorometric titration in methanol, which show highly selective fluorescent turn-on response in the presence of Hg2+ over the other metal ions, such as Li+, Na+, K+, Ca2+, Mg2+, Pb2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+, Cd2+, Ag+, and Mn2+. Computational approach has been carried out to investigate the mechanism why compound 1 provides different fluorescent signal for Hg2+ and other ions. Theoretic calculations of the energy levels show that the quenching of the bright green fluorescence of boradiazaindacene fluorophore is due to the reductive photoinduced electron transfer (PET) from the aniline subunit to the excited state of BODIPY fluorophore. In metal complexes, the frontier molecular orbital energy levels changes greatly. Binding Zn2+ or Cd2+ ion leads to significant decreasing of both the HOMO and LUMO energy levels of the receptor, thus inhibit the reductive PET process, whereas an oxidative PET from the excited state fluorophore to the receptor occurs, vice versa, which also quenches the fluorescence. However, for 1-Hg2+ complex, both the reductive and oxidative PETs are prohibited; therefore, strong fluorescence emission from the fluorophore can be observed experimentally. The agreement of the experimental results and theoretic calculations suggests that our calculation method can be applicable as guidance for the design of new chemosensors for other metal ions.

  14. A Tensor-product approach for large scale electronic structure calculations using Kohn–Sham density functional theory

    OpenAIRE

    Motamarri, Phani; Gavini, Vikram; Blesgen, Thomas

    2014-01-01

    Quantum-mechanical calculations based on Kohn–Sham density functional theory (DFT) played a significant role in accurately predicting various aspects of materials behavior over the past decade. The Kohn–Sham approach to DFT reduces the many-body Schrodinger (eigen value) problem of interacting electrons into an equivalent problem of noninteracting electrons in an effective mean field that is governed by electron-density. Despite the reduced computational complexity of Kohn–Sham DFT, large-sca...

  15. Full potential calculations on the electron bandstructures of Sphalerite, Pyrite and Chalcopyrite

    Science.gov (United States)

    Edelbro, R.; Sandström, Å.; Paul, J.

    2003-02-01

    The bulk electronic structures of Sphalerite, Pyrite and Chalcopyrite have been calculated within an ab initio, full potential, density functional approach. The exchange term was approximated with the Dirac exchange functional, the Vosko-Wilk-Nusair parameterization of the Cepler-Alder free electron gas was used for correlation and linear combinations of Gaussian type orbitals were used as basis functions. The Sphalerite (zinc blende) band gap was calculated to be direct with a width of 2.23 eV. The Sphalerite valence band was 5.2 eV wide and composed of a mixture of sulfur and zinc orbitals. The band below the valence band located around -6.2 eV was mainly composed of Zn 3d orbitals. The S 3s orbitals gave rise to a band located around -12.3 eV. Pyrite was calculated to be a semiconductor with an indirect band gap of 0.51 eV, and a direct gap of 0.55 eV. The valence band was 1.25 eV wide and mainly composed of non-bonding Fe 3d orbitals. The band below the valence band was 4.9 eV wide and composed of a mixture of sulfur and iron orbitals. Due to the short inter-atomic distance between the sulfur dumbbells, the S 3s orbitals in Pyrite were split into a bonding and an anti-bonding range. Chalcopyrite was predicted to be a conductor, with no band-crossings at the Fermi level. The bands at -13.2 eV originate from the sulfur 3s orbitals and were quite similar to the sulfur 3s bands in Sphalerite, though somewhat shifted to lower energy. The top of the valence band consisted of a mixture of orbitals from all the atoms. The lower part of the same band showed metal character. Computational modeling as a tool for illuminating the flotation and leaching processes of Pyrite and Chalcopyrite, in connection with surface science experiments, is discussed.

  16. 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.

  17. Low-lying electronic structure of EuH, EuOH, and EuO neutrals and anions determined by anion photoelectron spectroscopy and DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kafader, Jared O.; Ray, Manisha; Jarrold, Caroline Chick, E-mail: cjarrold@indiana.edu [Department of Chemistry, Indiana University, Bloomington, Indiana 47405 (United States)

    2015-07-21

    The anion photoelectron (PE) spectra of EuH{sup −} and the PE spectrum of overlapping EuOH{sup −} and EuO{sup −} anions are presented and analyzed with supporting results from density functional theory calculations on the various anions and neutrals. Results point to ionically bound, high-spin species. EuH and EuOH anions and neutrals exhibit analogous electronic structures: Transitions from {sup 8}Σ{sup −} anion ground states arising from the 4f{sup 7}σ{sub 6s}{sup 2} superconfiguration to the close-lying neutral {sup 9}Σ{sup −} and {sup 7}Σ{sup −} states arising from the 4f{sup 7}σ{sub 6s} superconfiguration are observed spaced by an energy interval similar to the free Eu{sup +} [4f{sup 7}6s] {sup 9}S - {sup 7}S splitting. The electron affinities (EAs) of EuH and EuOH are determined to be 0.771 ± 0.009 eV and 0.700 ± 0.011 eV, respectively. Analysis of spectroscopic features attributed to EuO{sup −} photodetachment is complicated by the likely presence of two energetically competitive electronic states of EuO{sup −} populating the ion beam. However, based on the calculated relative energies of the close-lying anion states arising from the 4f{sup 7}σ{sub 6s} and 4f{sup 6}σ{sub 6s}{sup 2} configurations and the relative energies of the one-electron accessible 4f{sup 7} and 4f{sup 6}σ{sub 6s} neutral states based on ligand-field theory [M. Dulick, E. Murad, and R. F. Barrow, J. Chem. Phys. 85, 385 (1986)], the remaining features are consistent with the 4f{sup 6}σ{sub 6s}{sup 2}  {sup 7}Σ{sup −} and 4f{sup 7}σ{sub 6s}{sup 7}Σ{sup −} anion states lying very close in energy (the former was calculated to be 0.15 eV lower in energy than the latter), though the true anion ground state and neutral EA could not be established unambiguously. Calculations on the various EuO anion and neutral states suggest 4f-orbital overlap with 2p orbitals in species with 4f{sup 6} occupancy.

  18. 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.

  19. 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.

  20. 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.

  1. 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.

  2. Exact second Born calculations for electron capture for systems with various projectile and target charges

    International Nuclear Information System (INIS)

    Results of exact numerical calculations of differential and total 1s-1s electron-capture cross sections evaluated in the second Born approximation are presented for targets and projectiles of various charges Z/sub T/ and Z/sub P/ at velocities between 10 and 200 MeV/amu. For symmetric systems with Z/sub P/ = Z/sub T/ = Z the Thomas peak in the differential cross section, characteristic of a free-wave second Born-approximation process, appears at velocities above Z2 x (5 MeV/amu), where Z is the nuclear charge of the target (or projectile). The shape of this Thomas peak contains information about real and virtual intermediate states of the system. For total cross sections at velocities below Z2 x (2 MeV) the second Born-approximation cross section is larger than the first Born-approximation cross section indicating a breakdown of the second Born approximation using the free-wave Green's function. Results using the peaking approximation of Drisko converge to our exact second Born-approximation results only at velocities well above Z2 x (10 MeV/amu). For systems asymmetric in Z/sub P/ and Z/sub T/ no exact scaling is found, although the systematics are qualitatively similar to the symmetric case using Z = 1/2(Z/sub P/+Z/sub T/). For p+Ne at 100 MeV, the exact Born-approximation results lie somewhat above exact impulse-approximation calculations. It is found that the peaking approximation of Briggs and Simony converges to exact second Born-approximation results as the asymmetry of the projectile and target charges increases

  3. Calculated coupling of electron and proton transfer in the photosynthetic reaction center of Rhodopseudomonas viridis.

    Science.gov (United States)

    Lancaster, C R; Michel, H; Honig, B; Gunner, M R

    1996-06-01

    Based on new Rhodopseudomonas (Rp.) viridis reaction center (RC) coordinates with a reliable structure of the secondary acceptor quinone (QB) site, a continuum dielectric model and finite difference technique have been used to identify clusters of electrostatically interacting ionizable residues. Twenty-three residues within a distance of 25 A from QB (QB cluster) have been shown to be strongly electrostatically coupled to QB, either directly or indirectly. An analogous cluster of 24 residues is found to interact with QA (QA cluster). Both clusters extend to the cytoplasmic surface in at least two directions. However, the QB cluster differs from the QA cluster in that it has a surplus of acidic residues, more strong electrostatic interactions, is less solvated, and experiences a strong positive electrostatic field arising from the polypeptide backbone. Consequently, upon reduction of QA or QB, it is the QB cluster, and not the QA cluster, which is responsible for substoichiometric proton uptake at neutral pH. The bulk of the changes in the QB cluster are calculated to be due to the protonation of a tightly coupled cluster of the three Glu residues (L212, H177, and M234) within the QB cluster. If the lifetime of the doubly reduced state QB2- is long enough, Asp M43 and Ser L223 are predicted to also become protonated. The calculated complex titration behavior of the strongly interacting residues of the QB cluster and the resulting electrostatic response to electron transfer may be a common feature in proton-transferring membrane protein complexes. PMID:8744288

  4. Electronic structures, mechanical and thermodynamic properties of cubic alkaline-earth hexaborides from first principles calculations

    International Nuclear Information System (INIS)

    Highlights: • The band gaps for CaB6, SrB6 and BaB6 depend sensitively on the values of lattice constant a and positional parameter z. • The order in elastic anisotropy is CaB6 > SrB6 > BaB6. • There are LO/TO splitting lines in the range of 5–10 THz at G point. - Abstract: The electronic structures, mechanical and thermodynamic properties of alkaline-earth hexaborides MB6 (M = Ca, Sr or Ba) are calculated from first principles using density functional theory combined with the quasi-harmonic approximation. These three alkaline-earth hexaborides are semiconductors with a slightly increased trend for their band gaps as M orders from Ca to Ba. Their band gaps depend sensitively on the values of lattice constant a and internal parameter z. The polycrystalline values of the elastic constants and bulk, shear and Young’s moduli are consistent with those determined experimentally. All alkaline-earth hexaborides have strongly anisotropic elastic properties in the order of CaB6 > SrB6 > BaB6. By using the phonon calculations, the thermodynamic properties are investigated. The obtained phonon dispersion relations for CaB6, SrB6, and BaB6 show similar features and there are LO/TO splitting lines in the range of 5–10 THz. Finally, the thermal conductivities of CaB6, SrB6 and BaB6 are evaluated via Clarke’s model and Cahill’s model

  5. 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.

  6. 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.

  7. 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.

  8. Monte Carlo calculation of electron initiated impact ionization in bulk zinc-blende and wurtzite GaN

    Science.gov (United States)

    Kolník, Ján; Oǧuzman, Ismail H.; Brennan, Kevin F.; Wang, Rongping; Ruden, P. Paul

    1997-01-01

    Calculations of the high-field electronic transport properties of bulk zinc-blende and wurtzite phase gallium nitride are presented focusing particularly on the electron initiated impact ionization rate. The calculations are performed using ensemble Monte Carlo simulations, which include the full details of the band structure derived from an empirical pseudopotential method. The model also includes the numerically generated electron impact ionization transition rate, calculated based on the pseudopotential band structures for both crystallographic phases. The electron initiated impact ionization coefficients are calculated as a function of the applied electric field. The electron distribution is found to be cooler and the ionization coefficients are calculated to be lower in the wurtzite phase as compared to zinc-blende gallium nitride at compatable electric-field strengths. The higher electron energies and the resulting larger impact ionization coefficients in zinc-blende gallium nitride are believed to result from the combined effects of a lower density of states and phonon scattering rate for energies near and below 3 eV above the conduction-band minimum, and a somewhat higher ionization transition rate compared to the wurtzite phase. The nature of the impact ionization threshold in both phases of gallium nitride is predicted to be soft. Although there is considerable uncertainty in the knowledge of the scattering rates and the band structure at high energies which lead to uncertainty in the Monte Carlo calculations, the results presented provide a first estimate of what the electron initiated impact ionization rate in GaN can be expected to be.

  9. Hydrogen trapping in δ-Pu: insights from electronic structure calculations

    International Nuclear Information System (INIS)

    Density functional theory calculations have been performed to provide details of the structural and charge-transfer details related to the solid solution of hydrogen in (δ)-plutonium. We follow the Flanagan model that outlines the process by which hydrogen interacts with a metal to produce hydride phases, via a sequence of surface, interstitial and defect-bound (trapped) states. Due to the complexities of the electronic structure in plutonium solid-state systems, we take the pragmatic approach of adopting the ‘special quasirandom structure’ to disperse the atomic magnetic moments. We find that this approach produces sound structural and thermodynamic properties in agreement with the available experimental data. In δ-Pu, hydrogen has an exothermic binding energy to all of the states relevant in the Flanagan model, and, furthermore, is anionic in all these states. The charge transfer is maximized (i.e. most negative for hydrogen) in the hydride phase. The pathway from surface to hydride is sequentially exothermic, in the order surface < interstitial < grain boundary < vacancy < hydride (hydride being the most exothermic state). Thus, we find that there is no intermediate state that involves an endothermic increase in energy, consistent with the general experimental observations that the hydriding reaction in plutonium metal can proceed with zero apparent activation barrier. (paper)

  10. Unexpected electronic structure of the alloyed and doped arsenene sheets: First-Principles calculations

    Science.gov (United States)

    Liu, Ming-Yang; Huang, Yang; Chen, Qing-Yuan; Cao, Chao; He, Yao

    2016-07-01

    We study the equilibrium geometry and electronic structure of alloyed and doped arsenene sheets based on the density functional theory calculations. AsN, AsP and SbAs alloys possess indirect band gap and BiAs is direct band gap. Although AsP, SbAs and BiAs alloyed arsenene sheets maintain the semiconducting character of pure arsenene, they have indirect-direct and semiconducting-metallic transitions by applying biaxial strain. We find that B- and N-doped arsenene render p-type semiconducting character, while C- and O-doped arsenene are metallic character. Especially, the C-doped arsenene is spin-polarization asymmetric and can be tuned into the bipolar spin-gapless semiconductor by the external electric field. Moreover, the doping concentration can effectively affect the magnetism of the C-doped system. Finally, we briefly study the chemical molecule adsorbed arsenene. Our results may be valuable for alloyed and doped arsenene sheets applications in mechanical sensors and spintronic devices in the future.

  11. 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...

  12. Electronic spectra and DFT calculations of some pyrimido[1,2-a]benzimidazole derivatives

    Science.gov (United States)

    Elshakre, Mohamed E.; Moustafa, H.; Hassaneen, Huwaida. M. E.; Moussa, Abdelrahim. Z.

    2015-06-01

    Ground state properties of 2,4-diphenyl-1,4-dihydrobenzo[4,5]imidazo[1,2-a]pyrimidine, compound 1, and its derivatives are investigated experimentally and theoretically in Dioxane and DMF. The calculations show that all the studied compounds (1-7) are non-planar, resulting in a significant impact on the electronic and structural properties. The ground state properties of compounds 1-7 at B3LYP/6-311G (d, p) show that compound 5 has the lowest EHOMO, ELUMO, and ΔE indicating highest reactivity. Compound 7 is found to have the highest polarity. The observed UV spectra in Dioxane and DMF of compounds 1-4 show 2 bands, while compounds 5-7 show 4 bands in both solvents. Band maxima (λmax) and intensities of the spectra are found to have solvent dependence reflected as blue and red shifts. The theoretical spectra computed at TD-B3LYP/6-311G (d, p) in gas phase, Dioxane and DMF indicate a good agreement with the observed spectra.

  13. 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.

  14. Accelerating the calculation of time-resolved electronic spectra with the cellular dephasing representation

    Science.gov (United States)

    Šulc, Miroslav; Vaníček, Jiří

    2012-05-01

    Dephasing representation of fidelity, also known as the phase averaging method, can be considered as a special case of Miller's linearized semiclassical initial value representation and belongs among the most efficient approximate semiclassical approaches for the calculation of ultrafast time-resolved electronic spectra. Recently it has been shown that the number of trajectories required for convergence of this method is independent of the system's dimensionality. Here we propose a further accelerated version of the dephasing representation in the spirit of Heller's cellular dynamics. The basic idea of the 'cellular dephasing representation' is to decompose the Wigner transform of the initial state into a phase space Gaussian basis and then evaluate the contribution of each Gaussian to the relevant correlation function approximately analytically, using numerically acquired information only along the trajectory of the Gaussian's centre. The approximate nature of the DR classifies it among semiclassical perturbation approximations proposed by Miller and Smith, and suggests its limited accuracy. Yet, the proposed method turns out to be sufficiently accurate whenever the interaction with the environment diminishes the importance of recurrences in the correlation functions of interest. Numerical tests on a collinear NCO molecule indicate that even results based on a single classical trajectory are in a remarkable agreement with the fully converged DR requiring approximately 104 trajectories.

  15. The orbital minimization method for electronic structure calculations with finite-range atomic basis sets

    CERN Document Server

    Corsetti, Fabiano

    2014-01-01

    The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We explore the possibilities for using the OMM as an exact cubic-scaling solver for the KS problem, and compare its performance with that of explicit diagonalization in realistic systems. We analyze the efficiency of the method depending on the choice of line search algorithm and on two free parameters, the scale of the kinetic energy preconditioning and the eigenspectrum shift. The results of several timing tests are then discussed, showing that the OMM can achieve a noticeable speedup with respect to diagonalization even for minimal basis sets for which the number of occupied eigenstates represents a significant fraction of the total basis size (>15%). We investigate the hard and soft parallel scaling of the method on multiple cores, finding a performance equal to or better ...

  16. Electronic and Mechanical Properties of Tetragonal Nb2Al Under High Pressure: First-Principles Calculations

    Science.gov (United States)

    Jiao, Zhen; Liu, Qi-Jun; Liu, Fu-Sheng; Wang, Wen-Peng; Wang, Yi-Gao; Li, Yong; Liu, Zheng-Tang

    2016-04-01

    We have investigated the structure, density of states, mechanical stability, elastic properties, and Debye temperature of tetragonal Nb2Al under high pressure using the generalized gradient approximation WC (GGA-WC) functional within density functional theory (DFT). Our obtained lattice constants were in good agreement with the reported experimental and theoretical data at zero pressure. The volume decreased with the increasing pressure. The effects of pressure on the electronic properties have been discussed. The elastic constants under pressure have been calculated, which all satisfied the stability criterion, meaning that tetragonal Nb2Al was mechanical stability from 0 to 100 GPa. Then, the mechanical properties including bulk modulus B, shear modulus G, Young's modulus E, G/B, and Poisson's ratio ν under pressure were determined using the Voigt-Reuss-Hill method. The G/B value suggested that tetragonal Nb2Al exhibited ductile behavior under pressure. Poisson's ratio indicated that the interatomic forces in tetragonal Nb2Al were mainly central forces. Finally, the transverse, longitudinal, and average sound velocities and Debye temperature of tetragonal Nb2Al under pressure have been estimated.

  17. DFT-Based Electronic Structure Calculations on Hybrid and Massively Parallel Computer Architectures

    Science.gov (United States)

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

    2014-03-01

    The latest generation of supercomputers is capable of multi-petaflop peak performance, achieved by using thousands of multi-core CPU's and often coupled with thousands of GPU's. However, efficient utilization of this computing power for electronic structure calculations presents significant challenges. We describe adaptations of the Real-Space Multigrid (RMG) code that enable it to scale well to thousands of nodes. A hybrid technique that uses one MPI process per node, rather than on per core was adopted with OpenMP and POSIX threads used for intra-node parallelization. This reduces the number of MPI process's by an order of magnitude or more and improves individual node memory utilization. GPU accelerators are also becoming common and are capable of extremely high performance for vector workloads. However, they typically have much lower scalar performance than CPU's, so achieving good performance requires that the workload is carefully partitioned and data transfer between CPU and GPU is optimized. We have used a hybrid approach utilizing MPI/OpenMP/POSIX threads and GPU accelerators to reach excellent scaling to over 100,000 cores on a Cray XE6 platform as well as a factor of three performance improvement when using a Cray XK7 system with CPU-GPU nodes.

  18. Unexpected electronic structure of the alloyed and doped arsenene sheets: First-Principles calculations

    Science.gov (United States)

    Liu, Ming-Yang; Huang, Yang; Chen, Qing-Yuan; Cao, Chao; He, Yao

    2016-01-01

    We study the equilibrium geometry and electronic structure of alloyed and doped arsenene sheets based on the density functional theory calculations. AsN, AsP and SbAs alloys possess indirect band gap and BiAs is direct band gap. Although AsP, SbAs and BiAs alloyed arsenene sheets maintain the semiconducting character of pure arsenene, they have indirect-direct and semiconducting-metallic transitions by applying biaxial strain. We find that B- and N-doped arsenene render p-type semiconducting character, while C- and O-doped arsenene are metallic character. Especially, the C-doped arsenene is spin-polarization asymmetric and can be tuned into the bipolar spin-gapless semiconductor by the external electric field. Moreover, the doping concentration can effectively affect the magnetism of the C-doped system. Finally, we briefly study the chemical molecule adsorbed arsenene. Our results may be valuable for alloyed and doped arsenene sheets applications in mechanical sensors and spintronic devices in the future. PMID:27373712

  19. Development of a GPU-based Monte Carlo dose calculation code for coupled electron-photon transport

    CERN Document Server

    Jia, Xun; Sempau, Josep; Choi, Dongju; Majumdar, Amitava; Jiang, Steve B

    2009-01-01

    Monte Carlo simulation is the most accurate method for absorbed dose calculations in radiotherapy. Its efficiency still requires improvement for routine clinical applications, especially for online adaptive radiotherapy. In this paper, we report our recent development on a GPU-based Monte Carlo dose calculation code for coupled electron-photon transport. We have implemented the Dose Planning Method (DPM) Monte Carlo dose calculation package (Sempau et al, Phys. Med. Biol., 45(2000)2263-2291) on GPU architecture under CUDA platform. The implementation has been tested with respect to the original sequential DPM code on CPU in two cases. Our results demonstrate the adequate accuracy of the GPU implementation for both electron and photon beams in radiotherapy energy range. A speed up factor of 4.5 and 5.5 times have been observed for electron and photon testing cases, respectively, using an NVIDIA Tesla C1060 GPU card against a 2.27GHz Intel Xeon CPU processor .

  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

    2012-09-01

    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. Fan affinity laws from a collision model

    International Nuclear Information System (INIS)

    The performance of a fan is usually estimated using hydrodynamical considerations. The calculations are long and involved and the results are expressed in terms of three affinity laws. In this paper 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. (paper)

  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. 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.

  4. All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures

    OpenAIRE

    Olovsson, W.; Tanaka, I.; Mizoguchi, T.; Puschnig, P.; Ambrosch-Draxl, C.

    2009-01-01

    X-ray absorption near-edge structure spectra are calculated by fully solving the electron/core-hole Bethe-Salpeter equation (BSE) in an all-electron framework. We study transitions from shallow core states, including the Mg L2,3 edge in MgO, the Li K edge in the Li halides LiF, LiCl, LiBr, and LiI, as well as Li2O. We illustrate the advantage of the many-body approach over a core-hole supercell calculation. Both schemes lead to strongly bound excitons, but the nonlocal treatment of the electr...

  5. 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.

  6. Electronic structure alpha '-NaV2O5 : Wave-function-based embedded-cluster calculations

    NARCIS (Netherlands)

    Hozoi, L; Presura, C; de Graaf, C; Broer, R

    2003-01-01

    Results of ab initio embedded-cluster calculations indicate that the doublet ground state of the V-O-R-V rung originates from a V 3d(xy)(1)-O(R)2p(y)(1)-V 3d(xy)(1) configuration. In the high temperature undistorted geometry the unpaired electron on oxygen is low-spin coupled to the 3d electrons and

  7. 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...

  8. Calculated electronic energy loss of swift proton and helium ion beams in liquid water

    OpenAIRE

    Abril Sánchez, Isabel; García Molina, Rafael; Denton Zanello, Cristian D.; Emfietzoglou, Dimitris

    2008-01-01

    The electronic energy loss of swift proton and helium beams in liquid water is theoretically evaluated. Our model is based in the dielectric formalism, taking into account the charge exchange of the projectile during its travel through the target. The electronic properties of liquid water are described by the MELF-GOS model, where the outer electron excitations are represented by a sum of Mermin functions fitted to the experimental data in the optical limit, whereas the inner-shell electron e...

  9. Calculations of stopping powers of 100 eV-30 keV electrons in 31 elemental solids

    International Nuclear Information System (INIS)

    We present calculated electron stopping powers (SPs) for 31 elemental solids (Li, Be, glassy C, graphite, diamond, Na, Mg, K, Sc, Ti, V, Fe, Y, Zr, Nb, Mo, Ru, Rh, In, Sn, Cs, Gd, Tb, Dy, Hf, Ta, W, Re, Os, Ir, and Bi). These SPs were determined with an algorithm previously used for the calculation of electron inelastic mean free paths and from energy-loss functions (ELFs) derived from experimental optical data. The SP calculations were made for electron energies between 100 eV and 30 keV and supplement our earlier SP calculations for ten additional solids (Al, Si, Cr, Ni, Cu, Ge, Pd, Ag, Pt, and Au). Plots of SP versus atomic number for the group of 41 solids show clear trends. Multiple peaks and shoulders are seen that result from the contributions of valence-electron and various inner-shell excitations. Satisfactory agreement was found between the calculated SPs and values from the relativistic Bethe SP equation with recommended values of the mean excitation energy (MEE) for energies above 10 keV. We determined effective MEEs versus maximum excitation energy from the ELFs for each solid. Plots of effective MEE versus atomic number showed the relative contributions of valence-electron and different core-electron excitations to the MEE. For a maximum excitation energy of 30 keV, our effective MEEs agreed well for Be, graphite, Na, Al, and Si with recommended MEEs; a difference for Li was attributed to sample oxidation in the SP measurements for the recommended MEE. Substantially different effective MEEs were found for the three carbon allotropes (graphite, diamond, and glassy C)

  10. Validation of XiO Electron Monte Carlo-based calculations by measurements in a homogeneous phantom and by EGSnrc calculations in a heterogeneous phantom.

    Science.gov (United States)

    Edimo, P; Kwato Njock, M G; Vynckier, S

    2013-11-01

    The purpose of the present study is to perform a clinical validation of a new commercial Monte Carlo (MC) based treatment planning system (TPS) for electron beams, i.e. the XiO 4.60 electron MC (XiO eMC). Firstly, MC models for electron beams (4, 8, 12 and 18 MeV) have been simulated using BEAMnrc user code and validated by measurements in a homogeneous water phantom. Secondly, these BEAMnrc models have been set as the reference tool to evaluate the ability of XiO eMC to reproduce dose perturbations in the heterogeneous phantom. In the homogeneous phantom calculations, differences between MC computations (BEAMnrc, XiO eMC) and measurements are less than 2% in the homogeneous dose regions and less than 1 mm shifting in the high dose gradient regions. As for the heterogeneous phantom, the accuracy of XiO eMC has been benchmarked with predicted BEAMnrc models. In the lung tissue, the overall agreement between the two schemes lies under 2.5% for the most tested dose distributions at 8, 12 and 18 MeV and is better than the 4 MeV one. In the non-lung tissue, a good agreement has been found between BEAMnrc simulation and XiO eMC computation for 8, 12 and 18 MeV. Results are worse in the case of 4 MeV calculations (discrepancies ≈ 4%). XiO eMC can predict dose perturbation induced by high-density heterogeneities for 8, 12 and 18 MeV. However, significant deviations found in the case of 4 MeV demonstrate that caution is necessary in using XiO eMC at lower electron energies. PMID:23010450

  11. On the feasibility of ab initio electronic structure calculations for Cu using a single s orbital basis

    Energy Technology Data Exchange (ETDEWEB)

    Hegde, Ganesh, E-mail: ganesh.h@ssi.samsung.com; Bowen, R. Chris [Advanced Logic Lab, Samsung Semiconductor Inc., Austin, TX 78754 (United States)

    2015-10-15

    The accuracy of a single s-orbital representation of Cu towards enabling multi-thousand atom ab initio calculations of electronic structure is evaluated in this work. If an electrostatic compensation charge of 0.3 electron per atom is used in this basis representation, the electronic transmission in bulk and nanocrystalline Cu can be made to compare accurately to that obtained with a Double Zeta Polarized basis set. The use of this representation is analogous to the use of single band effective mass representation for semiconductor electronic structure. With a basis of just one s-orbital per Cu atom, the representation is extremely computationally efficient and can be used to provide much needed ab initio insight into electronic transport in nanocrystalline Cu interconnects at realistic dimensions of several thousand atoms.

  12. 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.

  13. Electronic structure and bonding in the RhC molecule by all-electron ab initio HF–Cl calculations and mass spectrometric measurements

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, K. A.

    1984-01-01

    In the present study we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of the 2Sigma+ ground state as well as of 16 excited states of the RhC molecule. The calculated spectroscopic constants of the lowest lying states are in good agreement...... with the experimental data. The chemical bond in the electronic ground state is mainly due to interaction of the 4d orbitals of Rh with the 2s and 2p orbitals of C. The bond is a triple bond composed of two pi bonds and one sigma bond. The 5s electron of Rh hardly participates in the bond formation. It is located...

  14. 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

  15. 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.

  16. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    Energy Technology Data Exchange (ETDEWEB)

    Tohme, Samir N.; Korek, Mahmoud, E-mail: mahmoud.korek@bau.edu.lb, E-mail: fkorek@yahoo.com; Awad, Ramadan [Faculty of Science, Beirut Arab University, P.O. Box 11-5020 Riad El Solh, Beirut 1107 2809 (Lebanon)

    2015-03-21

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born–Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ω{sub e}, R{sub e}, B{sub e}, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, E{sub v}, the rotational constant, B{sub v}, the centrifugal distortion constant, D{sub v}, and the abscissas of the turning points, R{sub min} and R{sub max}, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  17. Electronic structure and rovibrational calculation of the low-lying states of the RbYb molecule

    Energy Technology Data Exchange (ETDEWEB)

    Tohme, S.N. [Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut 1107 2809 (Lebanon); Korek, M., E-mail: fkorek@yahoo.com [Faculty of Science, Beirut Arab University, P.O. Box 11-5020, Riad El Solh, Beirut 1107 2809 (Lebanon)

    2013-01-02

    Highlights: Black-Right-Pointing-Pointer Potential energy curves of 29 electronic states of YbRb molecule are calculated. Black-Right-Pointing-Pointer We investigated the spectroscopic constants T{sub e}, R{sub e}, {omega}{sub e}, B{sub e}. Black-Right-Pointing-Pointer The rovibrational constants E{sub v}, B{sub v}, D{sub v}, R{sub min}, and R{sub max} have been calculated. Black-Right-Pointing-Pointer We studied 26 new electronic states for the first time. -- Abstract: Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction (MRCI) calculations is used to investigate the potential energy curves of the low-lying 29 electronic states in the representation {sup 2s+1}{Lambda}{sup (+/-)} of the RbYb molecule (single and double excitations with Davidson corrections). The harmonic frequency {omega}{sub e}, the internuclear distance R{sub e} and the electronic energy with respect to the ground state T{sub e} have been calculated. The eigenvalues E{sub v}, the rotational constant B{sub v}, and the abscissas of the turning points R{sub min} and R{sub max} have been investigated using the canonical functions approach. The comparison between the values of the present work and those available in the literature for several states shows a very good agreement. Twenty-six new states have been studied here for the first time.

  18. Ab initio calculations of the electronic structure of the low-lying states for the ultracold LiYb molecule

    Science.gov (United States)

    Tohme, Samir N.; Korek, Mahmoud; Awad, Ramadan

    2015-03-01

    Ab initio techniques have been applied to investigate the electronic structure of the LiYb molecule. The potential energy curves have been computed in the Born-Oppenheimer approximation for the ground and 29 low-lying doublet and quartet excited electronic states. Complete active space self-consistent field, multi-reference configuration interaction, and Rayleigh Schrödinger perturbation theory to second order calculations have been utilized to investigate these states. The spectroscopic constants, ωe, Re, Be, …, and the static dipole moment, μ, have been investigated by using the two different techniques of calculation with five different types of basis. The eigenvalues, Ev, the rotational constant, Bv, the centrifugal distortion constant, Dv, and the abscissas of the turning points, Rmin and Rmax, have been calculated by using the canonical functions approach. The comparison between the values of the present work, calculated by different techniques, and those available in the literature for several electronic states shows a very good agreement. Twenty-one new electronic states have been studied here for the first time.

  19. 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...

  20. Relativistic many-body calculations of excitation energy and radiative transition probabilities for many-electron ions

    International Nuclear Information System (INIS)

    Energy levels, line strengths, oscillator strengths, and transition rates are calculated for electric dipole nl1nl2[LSJ]-nl3nl4[L'S'J'] transition in Be- (n=2), Mg- (n=3), Zn- (n=4) and Sm- (n=5) like ions with nuclear charges ranging from Z=N to 100 where N is number of electron in system. (author)

  1. 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.

  2. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

    DEFF Research Database (Denmark)

    Enkovaara, J.; Rostgaard, Carsten; Mortensen, Jens Jørgen;

    2010-01-01

    Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical...

  3. 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.

  4. 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...

  5. FP-APW+lo calculations of the electronic and optical properties of alkali metal sulfides under pressure

    International Nuclear Information System (INIS)

    The electronic and optical properties of M2S (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure have been calculated, using a full relativistic version of the full-potential augmented plane-wave plus local orbitals method based on density functional theory, within both the local density approximation (LDA) and the generalized gradient approximation (GGA). Moreover, the Engel-Vosko GGA formalism (EV-GGA) is applied so as to optimize the corresponding potential for band structure calculations. The calculated equilibrium lattices and bulk moduli are in good agreement with the available data. Band structure, density of states, electron charge density and pressure coefficients of energy gaps are given. Results obtained for band structure using EV-GGA are larger than those with LDA and GGA. It is found that the spin-orbit coupling lifts the triple degeneracy at the Γ point and the double degeneracy at the X point. The analysis of the electron charge density shows that the M-S bonds have a significant ionic character. The complex dielectric functions ε2(ω) for alkali metal sulfides were calculated for radiation up to 30 eV and the assignment of the critical points to the band structure energy differences at various points of the Brillouin zone was made. The pressure and volume dependence of the static dielectric constant and the refractive index are calculated.

  6. Interaction of protons with the C60 molecule: calculation of deposited energies and electronic stopping cross sections (v≤5 au)

    International Nuclear Information System (INIS)

    The energy deposited by a proton in a C60 molecule is calculated over a broad collision velocity range from 0.1 to 5 au, using the free-electron gas model of Lindhard and Winther (1964 Mat. Fys. Medd. K Dan. Vidensk. Selsk. 34) and the C60 electron density distribution calculated by Puska and Nieminen. The energy lost by the proton is maximum near 1.8 au collision velocity in contrast with the saturation found in the low-velocity regime, in the 0.25-0.5 au velocity range, by Kunert and Schmidt. From the impact parameter dependence we deduce the distributions of deposited energies, the averaged energy losses and the C60 electronic stopping cross sections. It is found that the C60 molecule behaves as a carbon foil giving very similar absolute stopping cross sections per atom. (author). Letter-to-the-editor

  7. 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...

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. Affine Grassmann codes

    DEFF Research Database (Denmark)

    Høholdt, Tom; Beelen, Peter; Ghorpade, Sudhir Ramakant

    2010-01-01

    We consider a new class of linear codes, called affine Grassmann codes. These can be viewed as a variant of generalized Reed-Muller codes and are closely related to Grassmann codes.We determine the length, dimension, and the minimum distance of any affine Grassmann code. Moreover, we show that...... affine Grassmann codes have a large automorphism group and determine the number of minimum weight codewords....

  13. Monitor unit calculations for external photon and electron beams: Report of the AAPM Therapy Physics Committee Task Group No. 71

    International Nuclear Information System (INIS)

    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, D0′, 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 D0′ = 1 cGy/MU. For photon beams, this task group recommends that a normalization depth of 10 cm be selected, where an energy-dependent D0′ ≤ 1 cGy/MU is required. This recommendation differs from the more common approach of a normalization depth of dm, with D0′ = 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

  14. 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.

  15. Electronic structure and optical properties of B/P-doped amorphous Si calculated by first-principles

    International Nuclear Information System (INIS)

    Highlights: • Short-range order in a-Si lead to the similar electronic structure and optical properties with c-Si. • Long-range disorder of a-Si lead to the different electronic structure and optical properties. • Localized states predominately determine the optical properties in visible-light region of a-Si. • B/P-doping have no obvious effects for the electronic structure and optical properties of a-Si. - Abstract: In order to understand the electronic structures, optical properties, and explain the experimental observations of B/P-doped amorphous Si, the relevant micro-structure and properties have been calculated by simulated annealing and DFT+U methods. Based on the calculated results, the short-range order features of micro-structure in amorphous Si lead to the similar electronic structure and optical properties with crystalline Si, owing to the short-range order reflects the nature of atomic chemical bonding and plays a major role in the decision of fundamental characteristics of amorphous Si. What is important, the long-range disorder features of micro-structure lead to the different electronic structure and optical properties of amorphous Si, in compared with crystalline Si. Especially, the localized states caused by structural defects predominately determined the optical properties in visible-light region. The findings in the present work could well explain the experimental observations in literatures, and are helpful for the development of amorphous Si based functional materials

  16. 123I: Calculation of the Auger electron spectrum and assessment of the strand breakage efficiency

    International Nuclear Information System (INIS)

    Auger cascades induced by electron capture in 123I have been simulated by the Monte Carlo technique with special emphasis on the determination of the electron kinetic energies. By using an approach which considers the individual electron population of all electronic shells before and after a transition, errors in the electron energy normally introduced when applying the so-called (Z+1)-approximation are avoided. Thus, the energy of the electrons released in transitions between higher shells were found to be about half the value mentioned in the literature. An average total number of 7.6 electrons (6.4 Auger-, and 1.2 shake-off electrons) has been determined to be emitted per decay, a number which is considerably lower than those reported in similar studies. The efficiency of strand break induction has been assessed to be 0.4 DSB and 1.1 additional SSB per decay of DNA bound 123I. A comparison with the corresponding DSB values of 125I reveals that 125I is 2.5 times more effective than 123I. This is about the same ratio as that determined by Makrigiorgos on the basis of cell killing experiments

  17. Electron and proton absorption calculations for a graphite/epoxy composite model. [large space structures

    Science.gov (United States)

    Long, E. R., Jr.

    1979-01-01

    The Bethe-Bloch stopping power relations for inelastic collisions were used to determine the absorption of electron and proton energy in cured neat epoxy resin and the absorption of electron energy in a graphite/epoxy composite. Absorption of electron energy due to bremsstrahlung was determined. Electron energies from 0.2 to 4.0 MeV and proton energies from 0.3 to 1.75 MeV were used. Monoenergetic electron energy absorption profiles for models of pure graphite, cured neat epoxy resin, and graphite/epoxy composites are reported. A relation is determined for depth of uniform energy absorption in a composite as a function of fiber volume fraction and initial electron energy. Monoenergetic proton energy absorption profiles are reported for the neat resin model. A relation for total proton penetration in the epoxy resin as a function of initial proton energy is determined. Electron energy absorption in the composite due to bremsstrahlung is reported. Electron and proton energy absorption profiles in cured neat epoxy resin are reported for environments approximating geosynchronous earth orbit.

  18. Structural determination of vanillin, isovanillin and ethylvanillin by means of gas electron diffraction and theoretical calculations

    Science.gov (United States)

    Egawa, Toru; Kameyama, Akiyo; Takeuchi, Hiroshi

    2006-08-01

    The molecular structures of vanillin (4-hydroxy-3-methoxybenzaldehyde), isovanillin (3-hydroxy-4-methoxybenzaldehyde) and ethylvanillin (3-ethoxy-4-hydroxybenzaldehyde) were determined by means of gas electron diffraction. Among them, vanillin and ethylvanillin have a vanilla odor but isovanillin smells differently. The nozzle temperatures were 125, 173 and 146 °C, for vanillin, isovanillin and ethylvanillin, respectively. The results of MP2 and B3LYP calculations with the 6-31G** basis set were used as supporting information. The MP2 calculations predicted that vanillin and isovanillin have two stable conformers and ethylvanillin has four stable conformers. The electron diffraction data were found to be consistent with these conformational compositions. The determined structural parameters ( rg and ∠ α) of vanillin are as follows: =1.397(4) Å; r(C 1-C aldehyde)=1.471(←) Å; r(C 3-O Me)=1.374(9) Å; r(C 4-O H)=1.361(←) Å; r(O-C Me)=1.428(←) Å; r(C dbnd6 O)=1.214(8) Å; =1.110(11) Å; r(O-H)=0.991(←) Å; ∠C 6-C 1-C 2=120.6(2)°; ∠C 1-C 2-C 3=118.8(←)°; ∠C 1-C 6-C 5=120.1(←)°; ∠C 2-C 1-C aldehyde=122.7(18)°; ∠C 1-C dbnd6 O=119.4(16)°; ∠C 4-C 3-O Me=112.2(12)°; ∠C 3-C 4-O H=119.1(←)°; ∠C 3-O-C=121.7(29)°. Those of isovanillin are as follows: =1.402(4) Å; r(C 1-C aldehyde)=1.479(←) Å; r(C 4-O Me)=1.369(9) Å; r(C 3-O H)=1.357(←) Å; r(O-C Me)=1.422(←) Å; r(C dbnd6 O)=1.221(9) Å; =1.114(14) Å; r(O-H)=0.995(←) Å; ∠C 6-C 1-C 2=120.2(3)°; ∠C 1-C 2-C 3=119.0(←)°; ∠C 1-C 6-C 5=119.9(←)°; ∠C 2-C 1-C aldehyde=124.6(25)°; ∠C 1-C dbnd6 O=121.3(24)°; ∠C 3-C 4-O Me=114.4(12)°; ∠C 4-C 3-O H=121.2(←)°; ∠C 4-O-C=123.8(26)°. Those of ethylvanillin are as follows: =1.397(6) Å; r(C 1-C aldehyde)=1.471(←) Å; r(C 3-O Et)=1.365(13) Å; r(C 4-O H)=1.352(←) Å; r(O-C Et)=1.427(←) Å; r(C-C Et)=1.494(21) Å; r(C dbnd6 O)=1.206(9) Å; =1.109(10) Å; r(O-H)=0.990(←) Å; ∠C 6-C 1-C 2=120.2(3)°;

  19. Distorted wave calculations for electron loss process induced by bare ion impact on biological targets

    International Nuclear Information System (INIS)

    Distorted wave models are employed to investigate the electron loss process induced by bare ions on biological targets. The two main reactions which contribute to this process, namely, the single electron ionization as well as the single electron capture are here studied. In order to further assess the validity of the theoretical descriptions used, the influence of particular mechanisms are studied, like dynamic screening for the case of electron ionization and energy deposition on the target by the impacting projectile for the electron capture one. Results are compared with existing experimental data. - Highlights: ► Distorted wave models are used to investigate ion-molecule collisions. ► Differential and total cross-sections for capture and ionization are evaluated. ► The influence of dynamic screening is determined. ► Capture reaction dominates the mean energy deposited by the projectile on the target

  20. Electrons

    International Nuclear Information System (INIS)

    Fast electrons are used to produce isotopes for studying the cooper metabolism: Cu-64 in a cyclotron and Cu-67 in a linear accelerator. Localized electrons are responsible for the chemical and physiological characteristics of the trace elements. Studied are I, Cu, Co, Zn, Mo, Mn, Fe, Se, Mg. The Cu/Mo and Cu/Zn interactions are investigated. The levels of molybdenum, sulfate and zinc in the food are analysed. The role of the electrons in free radicals is discussed. The protection action of peroxidases and super oxidases against electron dangerous effect on normal physiology is also considered. Calculation of radiation damage and radiation protection is made. (author)

  1. 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.

  2. 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...

  3. First-principle calculations on the structural and electronic properties of hard C{sub 11}N{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dongxu, E-mail: lidongxu@hqu.edu.cn [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Shi, Jiancheng; Lai, Mengling; Li, Rongkai [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Yu, Dongli [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)

    2014-09-15

    A graphite-like C{sub 11}N{sub 4} model was built by stacking graphene and a C{sub 3}N{sub 4} triazine layer and simulated by first principle calculations, which transfers to a diamond-like structure under high pressure. The structural, mechanical, and electronic properties of both materials were calculated. The elastic constants of both materials satisfy the Born-criterion. Furthermore, no imaginary frequencies were observed in phonon calculations. The diamond-like C{sub 11}N{sub 4} is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C{sub 11}N{sub 4} was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C{sub 11}N{sub 4} is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy.

  4. 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 ...

  5. Electron-molecule scattering calculations in a 3D finite element R-matrix approach

    CERN Document Server

    Tonzani, S; Tonzani, Stefano; Greene, Chris H.

    2004-01-01

    We have implemented a three-dimensional finite element approach, based on tricubic polynomials in spherical coordinates, which solves the Schrodinger equation for scattering of a low energy electron from a molecule, approximating the electron exchange as a local potential. The potential is treated as a sum of three terms: electrostatic, exchange and polarization. The electrostatic term can be extracted directly from ab initio codes (GAUSSIAN 98 in the work described here), while the exchange term is approximated using different local density functionals. A local polarization potential approximately describes the long range attraction to the molecular target induced by the scattering electron.

  6. Electronic and magnetic structures of GdS layers investigated by first principle and series expansions calculations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco)

    2014-04-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full Potential Linear Augmented Plane Wave (FLAPW) method within GGA+U approximation, are performed to investigate both electronic and magnetic properties of the GdS layers. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Gd layers. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the High Temperature Series Expansions (HTSEs) calculations to compute other magnetic parameters. Using the Heisenberg model, the exchange interactions between the magnetic atoms Gd–Gd in the same layer and between the magnetic atoms in the adjacent bilayers are estimated. This estimate is obtained using the antiferromagnetic and ferromagnetic energies computed by abinitio calculations for GdS layers. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility of GdS with antiferromagnetic moment (m{sub Gd}) is given up to sixth order series versus of (J{sub 11}(Gd–Gd)/k{sub B}T). The Néel temperature T{sub N} is obtained by mean field theory and by HTSEs of the magnetic susceptibility series using the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is calculated for GdS layers. - Highlights: • Electronic and magnetic properties of GdS are investigated using the ab initio calculations. • Obtained data from abinitio calculations are used as input for HTSEs to compute other magnetic parameters. • Néel temperature and critical exponent are deduced using HTSE method.

  7. 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.

  8. Ab initio multiconfiguration Dirac-Fock calculation of 7Be to determine the electron density at the nucleus for different electronic configurations and its relation with the electron capture decay rate measurements

    International Nuclear Information System (INIS)

    In this work, ab-initio, relativistic state dependent multi-configuration Dirac-Fock (MCDF) calculations have been done for determining the charge density at the nucleus of 7Be using MCDF program of Grant et al. and observed variations in electron density with the configurations considered which reflect different electronic environmental condition in a medium

  9. 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.

  10. 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.

  11. 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.

  12. 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...

  13. 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.

  14. Acceleration Schemes for Ab-Initio Molecular Dynamics and Electronic Structure Calculations

    OpenAIRE

    Tassone, Francesco; Mauri, Francesco; Car, Roberto

    1994-01-01

    We study the convergence and the stability of fictitious dynamical methods for electrons. First, we show that a particular damped second-order dynamics has a much faster rate of convergence to the ground-state than first-order steepest descent algorithms while retaining their numerical cost per time step. Our damped dynamics has efficiency comparable to that of conjugate gradient methods in typical electronic minimization problems. Then, we analyse the factors that limit the size of the integ...

  15. Fully self-consistent calculations of momentum distributions of annihilating electron-positron pairs in SiC

    Science.gov (United States)

    Wiktor, Julia; Jomard, Gérald; Torrent, Marc; Barthe, Marie-France; Bertolus, Marjorie

    2016-05-01

    We performed calculations of momentum distributions of annihilating electron-positron pairs in various fully relaxed vacancy defects in SiC. We used self-consistent two-component density functional theory schemes to find the electronic and positronic densities and wave functions in the considered systems. Using the one-dimensional momentum distributions (Doppler-broadened annihilation radiation line shapes) we calculated the line-shape parameters S and W . We emphasize the effect of the experimental resolution and the choice of the integration ranges for the S and W parameters on the distributions of the points corresponding to different defects in the S (W ) plot. We performed calculation for two polytypes of SiC, 3 C , and 6 H and showed that for silicon vacancies and clusters containing this defect there were no significant differences between the Doppler spectra. The results of the Doppler spectra calculations were compared with experimental data obtained for n -type 6 H -SiC samples irradiated with 4-MeV Au ions. We observed a good general agreement between the measured and calculated points.

  16. Electron swarm transport coefficients in mixtures of H2O with He and Ar: Experiment and Boltzmann equation calculations

    Science.gov (United States)

    de Urquijo, Jaime; Basurto, E.; Juarez, A. M.; Ness, Kevin; Robson, Robert; Brunger, Michael; White, Ron

    2014-10-01

    The drift velocity of electrons in mixtures of gaseous water with helium and argon are measured over the range of reduced electric fields from 0--300 Td using a pulsed-Townsend technique. Small admixtures of water to both helium and argon are found to produce negative differential conductivity (NDC), despite NDC being absent from the pure gases. Comparison of the measured drift velocities with those calculated from a multi-term solution of Boltzmann's equation provides a further discriminative assessment on the accuracy and completeness of electron water vapour cross-sections. Funding acknowledgements: ARC, Mexican govt (PAPIIT IN 111014).

  17. 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.

  18. 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.

  19. Many-electron relativistic calculation and interpretation of atomic processes in time dependent heavy-ion scattering

    Science.gov (United States)

    Thies, B.; Sepp, W.-D.; Fricke, B.

    1989-07-01

    The time dependence of a heavy-ion-atom collision system is solved via a set of coupled channel equations using energy eigen-values and matrix elements from a self-consistent field relativistic molecular many-electron Dirac-Fock-Slater calculation. Within this independent particle model we give a full many-particle interpretation by performing a small number of single-particle calculations. First results for the P( b) curves for the Ne K-hole excitation for the systems F 8+-Ne and F 6+-Ne as examples are discussed.

  20. Relative Binding Affinities of Monolignols to Horseradish Peroxidase.

    Science.gov (United States)

    Sangha, Amandeep K; Petridis, Loukas; Cheng, Xiaolin; Smith, Jeremy C

    2016-08-11

    Monolignol binding to the peroxidase active site is the first step in lignin polymerization in plant cell walls. Using molecular dynamics, docking, and free energy perturbation calculations, we investigate the binding of monolignols to horseradish peroxidase C. Our results suggest that p-coumaryl alcohol has the strongest binding affinity followed by sinapyl and coniferyl alcohol. Stacking interactions between the monolignol aromatic rings and nearby phenylalanine residues play an important role in determining the calculated relative binding affinities. p-Coumaryl and coniferyl alcohols bind in a pose productive for reaction in which a direct H-bond is formed between the phenolic -OH group and a water molecule (W2) that may facilitate proton transfer during oxidation. In contrast, in the case of sinapyl alcohol there is no such direct interaction, the phenolic -OH group instead interacting with Pro139. Since proton and electron transfer is the rate-limiting step in monolignol oxidation by peroxidase, the binding pose (and thus the formation of near attack conformation) appears to play a more important role than the overall binding affinity in determining the oxidation rate. PMID:27447548

  1. Accuracy of pencil-beam redefinition algorithm dose calculations in patient-like cylindrical phantoms for bolus electron conformal therapy

    International Nuclear Information System (INIS)

    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® (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 Pinnacle3 (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 ±1σ 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 dose calculations had an average

  2. The all particle method: Coupled neutron, photon, electron, charged particle Monte Carlo calculations

    International Nuclear Information System (INIS)

    At the present time a Monte Carlo transport computer code is being designed and implemented at Lawrence Livermore National Laboratory to include the transport of: neutrons, photons, electrons and light charged particles as well as the coupling between all species of particles, e.g., photon induced electron emission. Since this code is being designed to handle all particles this approach is called the ''All Particle Method''. The code is designed as a test bed code to include as many different methods as possible (e.g., electron single or multiple scattering) and will be data driven to minimize the number of methods and models ''hard wired'' into the code. This approach will allow changes in the Livermore nuclear and atomic data bases, used to described the interaction and production of particles, to be used to directly control the execution of the program. In addition this approach will allow the code to be used at various levels of complexity to balance computer running time against the accuracy requirements of specific applications. This paper describes the current design philosophy and status of the code. Since the treatment of neutrons and photons used by the All Particle Method code is more or less conventional, emphasis in this paper is placed on the treatment of electron, and to a lesser degree charged particle, transport. An example is presented in order to illustrate an application in which the ability to accurately transport electrons is important. 21 refs., 1 fig

  3. 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.

  4. 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.

  5. 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)

  6. Electronic structure and rovibrational calculation of the low-lying states of the RbYb molecule

    Science.gov (United States)

    Tohme, S. N.; Korek, M.

    2013-01-01

    Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction (MRCI) calculations is used to investigate the potential energy curves of the low-lying 29 electronic states in the representation 2s+1Λ(+/-) of the RbYb molecule (single and double excitations with Davidson corrections). The harmonic frequency ωe, the internuclear distance Re and the electronic energy with respect to the ground state Te have been calculated. The eigenvalues Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been investigated using the canonical functions approach. The comparison between the values of the present work and those available in the literature for several states shows a very good agreement. Twenty-six new states have been studied here for the first time.

  7. Calculating the neutron yield from thick targets irradiated by electrons with the energy upto 500 MeV

    International Nuclear Information System (INIS)

    The mathematical simulation technique used for calculating the photoneutron yield from thick targets made of different Materials is suggested. Cascade-evaporative nucleus model being a part of the IMITATOR program complex is used for calculations. Three groups of materials are investigated: light-oxygen and aluminium, medium- iron and nickel, heavy,tungsten and lead. Maximum thickness of targets consistuting 10 radiation length is determined on the basis of the experiment and represents the thickness at which in the investigated energy range secondary neutron flux ''saturation'' arises. The dependences of total neutron yield on electron beam energy and target material are obtained. The values of fast neutrons yield from thick targets, their spatial distribution and dependences on the energy of primary electrons and target thickness are determined. Anomalies of photoneutrons yield near magic and double magic nuclei are pointed out. A considerable drop of total yield of fast neutrons with increase of atomic number of target material is noted

  8. 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.

  9. 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.

  10. 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.

  11. 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.

  12. Ignition calculations using a reduced coupled-mode electron- ion energy exchange model*

    Science.gov (United States)

    Garbett, W. J.; Chapman, D. A.

    2016-03-01

    Coupled-mode models for electron-ion energy exchange can predict large deviations from standard binary collision models in some regimes. A recently developed reduced coupled-mode model for electron-ion energy exchange, which accurately reproduces full numerical results over a wide range of density and temperature space, has been implemented in the Nym hydrocode and used to assess the impact on ICF capsule fuel assembly and performance. Simulations show a lack of sensitivity to the model, consistent with results from a range of simpler alternative models. Since the coupled-mode model is conceptually distinct to models based on binary collision theory, this result provides increased confidence that uncertainty in electron-ion energy exchange will not impact ignition attempts.

  13. 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.

  14. Relativistic many-body calculations of excitation energy and radiative transition probabilities for many-electron ions

    Energy Technology Data Exchange (ETDEWEB)

    Safronova, U.I.; Johnson, W.R. [Dept. of Physics, Univ. of Notre Dame, IN (United States)

    2000-01-01

    Energy levels, line strengths, oscillator strengths, and transition rates are calculated for electric dipole nl{sub 1}nl{sub 2}[LSJ]-nl{sub 3}nl{sub 4}[L'S'J'] transition in Be- (n=2), Mg- (n=3), Zn- (n=4) and Sm- (n=5) like ions with nuclear charges ranging from Z=N to 100 where N is number of electron in system. (author)

  15. 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.

  16. Relativistic all-electron Dirac-Fock-Breit calculations on xenon fluorides (XeFn, n=1, 2, 4, 6)

    NARCIS (Netherlands)

    Styszynski, J; Cao, XP; Malli, GL; Visscher, L

    1997-01-01

    The MOLFDIR package of programs is used to perform fully relativistic all-electron Dirac-Fock and Dirac-Fock-Breit calculations for the the XeFn (n = 1, 2, 4, 6) molecules assuming experimental symmetries. The Xe-F bound length for XeF2, XeF4, and XeF6 is optimized and the total ground-state energie

  17. 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.

  18. 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...... layered systems of the electrodes. One complex and two real shift-and-invert transformations are adopted to select interior eigenpairs with complex eigenvalues on or in the vicinity of the unit circle that correspond to the propagating and evanescent modes of most influence in electron transport...

  19. Progress on electron cloud effects calculations for the FNAL main injector

    International Nuclear Information System (INIS)

    We have studied the response of the beam to an electron cloud for the Fermilab Main Injector using the Quasistatic Model [1] implemented into the particle-in-cell code Warp [2]. Specifically, we have addressed the effects due to varying the beam intensity, electron cloud density and chromaticity. In addition, we have estimated the contribution to emittance evolution due to beam space-charge effects. We have carried out a comparison between how the beam responds at injection energy and at top energy. We also present some results on the validation of the computational model, and report on progress towards improving the computational model

  20. The calculation of the electronic structure of deep traps in silicon

    International Nuclear Information System (INIS)

    In the present thesis the LMTO-ASA Green's function method is applied to a real system (Silicon crystal with trap) for the first time. The electronic structure of the point defects for H and He on the tetrahedral (Tp) sites in Si shows agreement with experimental results. Moreover, the theory can distinguish the two Tp sites for S, Se and Te. Then the diffusion of the chalcogen atoms in Si is investigated and the electronic structure of the 3d-transition element ions in Silicon is examined. (BHO)

  1. 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.

  2. Exploring phase stability, electronic and mechanical properties of Ce-Pb intermetallic compounds using first-principles calculations

    Science.gov (United States)

    Tao, Xiaoma; Wang, Ziru; Lan, Chunxiang; Xu, Guanglong; Ouyang, Yifang; Du, Yong

    2016-05-01

    The phase stability, electronic and mechanical properties of Ce-Pb intermetallics have been investigated by using first-principles calculations. Five stable and four metastable phases of Ce-Pb intermetallics were verified. Among them, CePb2 has been confirmed as HfGa2-type structure. For Ce5Pb3, the high pressure phase transformation from D8m to D88 with trivalent Ce has been predicted to occur at P=1.2 GPa and a high temperature phase transformation has been predicted from D8m to D88 with tetravalent Ce at 531.5 K. The calculated lattice constants of the five stable phases are in good agreement with experimental values. The electronic density of states, charge density and electron localization function of Ce3Pb have been calculated, which indicated that the Ce and Pb show ionic behavior. The polycrystalline bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are also estimated from the calculated single crystalline elastic constants. All of the calculated elastic constants satisfy mechanical stability criteria. The microhardness and mechanical anisotropy are predicted. The anisotropic nature of the Ce-Pb intermetallic compounds are demonstrated by the three-dimensional orientation dependent surfaces of Young's moduli and linear compressibility are also demonstrated. The longitudinal, transverse and average sound velocities and the Debye temperatures are also obtained in this work. The Ce3Pb has the largest Debye temperature of 192.6 K, which means the Ce3Pb has a highest melting point and high thermal conductivity than other compounds.

  3. 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.

  4. 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.

  5. Structural, electronic, optical, elastic properties and Born effective charges of monoclinic HfO2 from first-principles calculations

    International Nuclear Information System (INIS)

    First-principles calculations of structural, electronic, optical, elastic, mechanical properties, and Born effective charges of monoclinic HfO2 are performed with the plane-wave pseudopotential technique based on the density-functional theory. The calculated structural properties are consistent with the previous theoretical and experimental results. The electronic structure reveals that monoclinic HfO2 has an indirect band gap. The analyses of density of states and Mulliken charges show mainly covalent nature in Hf-O bonds. Optical properties, including the dielectric function, refractive index, extinction coefficient, reflectivity, absorption coefficient, loss function, and optical conductivity each as a function of photon energy are calculated and show an optical anisotropy. Moreover, the independent elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, compressibility, Lamé constant, sound velocity, Debye temperature, and Born effective charges of monoclinic HfO2 are obtained, which may help to understand monoclinic HfO2 for future work. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  6. 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.

  7. Electron and ion cyclotron heating calculations in the tandem-mirror modeling code MERTH

    International Nuclear Information System (INIS)

    To better understand and predict tandem-mirror experiments, we are building a comprehensive Mirror Equilibrium Radial Transport and Heating (MERTH) code. In this paper we first describe our method for developing the code. Then we report our plans for the installation of physics packages for electron- and ion-cyclotron heating of the plasma

  8. 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.

  9. 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.

  10. Graphene allotropes: stability, structural and electronic properties from DF-TB calculations

    OpenAIRE

    ENYASHIN A.N.; Ivanovskii, A. L.

    2010-01-01

    Using the density-functional-based tight-binding method we performed a systematic comparative study of stability, structural and electronic properties for 12 various types of graphene allotropes, which are likely candidates for engineering of novel graphene-like materials.

  11. 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...

  12. Measurement and calculation of excitation cross sections and level ionization by electron impact

    International Nuclear Information System (INIS)

    The experimental and theoretical study of the atomic structure in neutral noble gases is studied in this work. It mainly deals with the determination of total cross sections by electron impact and transition probabilities, including: Chapter 1: Theoretical introduction and the intermediate coupling description obtained for 420 levels of s, p and d configurations in neutral noble gases. Chapter 2: Experimental and theoretical values for electron collision cross sections are obtained for several levels of He, Ne, Ar and Kr. Our results as well as those available from existing bibliography are sumarized and compared. By means of an intermediate coupling treatment a number of regularities is found that provides us with some useful approximate semi empirical expressions. Chapter 3: Determination of lifetime and transition probabilities. Lifetime measurements are carried out by means of laser excitation and multichannel delayed coincidences technique. The experimental setup and electronics are also described. Chapter 4: Details the experimental setup developed for electron cross sections measurement by the optical method. The difficulties of this method and their treatment are also shown. (Author)

  13. 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....

  14. 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...

  15. 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.

  16. 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.

  17. 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.

  18. 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.

  19. Calculation of electron structure by density function theory and electrochemical process of surface (100) of FeS2

    Institute of Scientific and Technical Information of China (English)

    2007-01-01

    The electron structure of FeS2 surface (100) was computed by DFT (density function theory) and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show that the interaction between xanthate and FeS2 is controlled by the energy of valence band. The products and degree of the reaction depend on the density of state of valence band and concentration of positive hole in valence band. Interaction between xanthate and pyrite can be changed by modifying the election structure of the surface of pyrite. Xanthate is adsorbed on the surface of intrinsic pyrite. But the amount of xanthate adsorbed on the surface of the pyrite with sulfur vacancy is more than that on the surface of the intrinsic pyrite due to the higher electron and vacancy density. Xanthate is not adsorbed on the surface of pyrite with Fe vacancy because of its high Fermi energy.

  20. 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.

  1. 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.

  2. Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

    Science.gov (United States)

    Song, Xiaowei; Fagiani, Matias R.; Gewinner, Sandy; Schöllkopf, Wieland; Asmis, Knut R.; Bischoff, Florian A.; Berger, Fabian; Sauer, Joachim

    2016-06-01

    We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono- and dialuminum oxide anions. The infrared photodissociation spectra of D2-tagged AlO1-4- and Al2O3-6- are measured in the region from 400 to 1200 cm-1. Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al2O3-6- anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO3-. Terminal Al-O stretching modes are found between 1140 and 960 cm-1. Superoxo and peroxo stretching modes are found at higher (1120-1010 cm-1) and lower energies (850-570 cm-1), respectively. Four modes in-between 910 and 530 cm-1 represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al-(O)2-Al ring.

  3. First-principles calculations of structural, elastic and electronic properties of Li2B12H12

    International Nuclear Information System (INIS)

    Highlights: • The fundamental structural parameters and density of states of Li2B12H12 are calculated. • Elastic constants are obtained by the strain energy–strain curves method. • Polycrystalline elastic moduli, Debye temperature and the average elastic wave velocity are determined. • The mechanical stability and elastic anisotropy are analyzed. - Abstract: We investigate the structural, elastic and electronic properties of Li2B12H12 using the first-principles method. Our calculations show that the lowest energy structure of Li2B12H12 is monoclinic C2/m type. We take the monoclinic C2/m Li2B12H12 as a representative to carry out the corresponding theoretical studies. The independent elastic constants are successfully obtained from the strain energy–strain curve calculations. The Shear and Young‘s moduli, as well as Poisson‘s ratio for ideal polycrystalline Li2B12H12 are calculated. The shear anisotropic factors and elastic anisotropy of Li2B12H12 are analyzed. The Debye temperature and the average elastic wave velocity are derived from theoretical elastic constants. According to the obtained results, the monoclinic C2/m Li2B12H12 is found to be mechanically stable and brittle at zero temperature and zero pressure. Furthermore, the density of states and electron charge density distributions are studied. The insulator Li2B12H12 is a technologically interesting indirect hydrogen storage material for further studies

  4. Relativistic Distorted-Wave Calculations of Electron Impact Excitation Cross Sections of Be- Like C2+ Ions

    Institute of Scientific and Technical Information of China (English)

    JIANG Jun; DONG Chen-Zhong; XIE Lu-You; WANG Jian-Guo; YAN Jun; Stephan Fritzsche

    2007-01-01

    A fully relativistic distorted-wave program is developed based on the Grasp92 and Ratip packages to calculate electron impact excitation (EIE) cross sections. As a first application of the program, the EIE cross sections of Be-like C2+ ions from the metastable ls22s2p 3P to 1s22p2 3P excitation and the inner-shell excitations are calculated systematically. Meanwhile, the correlation effects of target states are discussed. It is found that the correlation effects play an important role in the iow energy EIE cross sections. An excellent agreement is found when the results are compared with previous calculations and recent measurements.

  5. First-Principles Calculations of Structural, Elastic and Electronic Properties of Tetragonal HfO2 under Pressure

    Institute of Scientific and Technical Information of China (English)

    刘其军; 刘正堂; 冯丽萍

    2011-01-01

    Structural, elastic and electronic properties of tetragonal Hf02 at applied hydrostatic pressure up to 50 GPa have been investigated using the plane-wave ultrasoft pseudopotential technique based on the first-principles density- functional theory (DFT). The calculated ground-state properties are in good agreement with previous theoretical and experimental data. Six independent elastic constants of tetragonal Hf02 have been calculated at zero pressure and high pressure. From the obtained elastic constants, the bulk, shear and Young's modulus, Poisson's coefficients, acoustic velocity and Debye temperature have been calculated at the applied pressure. Band structure shows that tetragonal Hf02 is an indirect band gap. The variation of the gap versus pressure is well fitted to a quadratic function.

  6. 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.

  7. First macro Monte Carlo based commercial dose calculation module for electron beam treatment planning—new issues for clinical consideration

    Science.gov (United States)

    Ding, George X.; Duggan, Dennis M.; Coffey, Charles W.; Shokrani, Parvaneh; Cygler, Joanna E.

    2006-06-01

    The purpose of this study is to present our experience of commissioning, testing and use of the first commercial macro Monte Carlo based dose calculation algorithm for electron beam treatment planning and to investigate new issues regarding dose reporting (dose-to-water versus dose-to-medium) as well as statistical uncertainties for the calculations arising when Monte Carlo based systems are used in patient dose calculations. All phantoms studied were obtained by CT scan. The calculated dose distributions and monitor units were validated against measurements with film and ionization chambers in phantoms containing two-dimensional (2D) and three-dimensional (3D) type low- and high-density inhomogeneities at different source-to-surface distances. Beam energies ranged from 6 to 18 MeV. New required experimental input data for commissioning are presented. The result of validation shows an excellent agreement between calculated and measured dose distributions. The calculated monitor units were within 2% of measured values except in the case of a 6 MeV beam and small cutout fields at extended SSDs (>110 cm). The investigation on the new issue of dose reporting demonstrates the differences up to 4% for lung and 12% for bone when 'dose-to-medium' is calculated and reported instead of 'dose-to-water' as done in a conventional system. The accuracy of the Monte Carlo calculation is shown to be clinically acceptable even for very complex 3D-type inhomogeneities. As Monte Carlo based treatment planning systems begin to enter clinical practice, new issues, such as dose reporting and statistical variations, may be clinically significant. Therefore it is imperative that a consistent approach to dose reporting is used.

  8. 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.

  9. A Monte Carlo simulation framework for electron beam dose calculations using Varian phase space files for TrueBeam Linacs

    International Nuclear Information System (INIS)

    Purpose: To develop a framework for accurate electron Monte Carlo dose calculation. In this study, comprehensive validations of vendor provided electron beam phase space files for Varian TrueBeam Linacs against measurement data are presented. Methods: In this framework, the Monte Carlo generated phase space files were provided by the vendor and used as input to the downstream plan-specific simulations including jaws, electron applicators, and water phantom computed in the EGSnrc environment. The phase space files were generated based on open field commissioning data. A subset of electron energies of 6, 9, 12, 16, and 20 MeV and open and collimated field sizes 3 × 3, 4 × 4, 5 × 5, 6 × 6, 10 × 10, 15 × 15, 20 × 20, and 25 × 25 cm2 were evaluated. Measurements acquired with a CC13 cylindrical ionization chamber and electron diode detector and simulations from this framework were compared for a water phantom geometry. The evaluation metrics include percent depth dose, orthogonal and diagonal profiles at depths R100, R50, Rp, and Rp+ for standard and extended source-to-surface distances (SSD), as well as cone and cut-out output factors. Results: Agreement for the percent depth dose and orthogonal profiles between measurement and Monte Carlo was generally within 2% or 1 mm. The largest discrepancies were observed within depths of 5 mm from phantom surface. Differences in field size, penumbra, and flatness for the orthogonal profiles at depths R100, R50, and Rp were within 1 mm, 1 mm, and 2%, respectively. Orthogonal profiles at SSDs of 100 and 120 cm showed the same level of agreement. Cone and cut-out output factors agreed well with maximum differences within 2.5% for 6 MeV and 1% for all other energies. Cone output factors at extended SSDs of 105, 110, 115, and 120 cm exhibited similar levels of agreement. Conclusions: We have presented a Monte Carlo simulation framework for electron beam dose calculations for Varian TrueBeam Linacs. Electron beam energies of 6

  10. A Monte Carlo simulation framework for electron beam dose calculations using Varian phase space files for TrueBeam Linacs

    Energy Technology Data Exchange (ETDEWEB)

    Rodrigues, Anna; Yin, Fang-Fang; Wu, Qiuwen, E-mail: Qiuwen.Wu@Duke.edu [Department of Radiation Oncology, Duke University Medical Center, Durham, North Carolina 27710 and Medical Physics Graduate Program, Duke University Medical Center, Durham, North Carolina 27705 (United States); Sawkey, Daren [Varian Medical Systems, Palo Alto, California 94304 (United States)

    2015-05-15

    Purpose: To develop a framework for accurate electron Monte Carlo dose calculation. In this study, comprehensive validations of vendor provided electron beam phase space files for Varian TrueBeam Linacs against measurement data are presented. Methods: In this framework, the Monte Carlo generated phase space files were provided by the vendor and used as input to the downstream plan-specific simulations including jaws, electron applicators, and water phantom computed in the EGSnrc environment. The phase space files were generated based on open field commissioning data. A subset of electron energies of 6, 9, 12, 16, and 20 MeV and open and collimated field sizes 3 × 3, 4 × 4, 5 × 5, 6 × 6, 10 × 10, 15 × 15, 20 × 20, and 25 × 25 cm{sup 2} were evaluated. Measurements acquired with a CC13 cylindrical ionization chamber and electron diode detector and simulations from this framework were compared for a water phantom geometry. The evaluation metrics include percent depth dose, orthogonal and diagonal profiles at depths R{sub 100}, R{sub 50}, R{sub p}, and R{sub p+} for standard and extended source-to-surface distances (SSD), as well as cone and cut-out output factors. Results: Agreement for the percent depth dose and orthogonal profiles between measurement and Monte Carlo was generally within 2% or 1 mm. The largest discrepancies were observed within depths of 5 mm from phantom surface. Differences in field size, penumbra, and flatness for the orthogonal profiles at depths R{sub 100}, R{sub 50}, and R{sub p} were within 1 mm, 1 mm, and 2%, respectively. Orthogonal profiles at SSDs of 100 and 120 cm showed the same level of agreement. Cone and cut-out output factors agreed well with maximum differences within 2.5% for 6 MeV and 1% for all other energies. Cone output factors at extended SSDs of 105, 110, 115, and 120 cm exhibited similar levels of agreement. Conclusions: We have presented a Monte Carlo simulation framework for electron beam dose calculations for

  11. 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.

  12. One approach to calculating the solvent reorganization energy of intramolecular electron transfer

    Institute of Scientific and Technical Information of China (English)

    2003-01-01

    On the basis of the electromagnetic field theory and the spherical cavity approximation, the expressions of Gibbs free energies under equilibrium and non-equilibrium solvation conditions are obtained by solving the electrostatic potential equations with boundary conditions. The surface charges produced by the orientational polarization of equilibrium solvation are taken fixed in the case of non-equilib- rium situation, for the slow-response of the orientational polarization to electron transfer of the solvent molecules. A new expression of solvent reorganization energy has been obtained and this method is applied to the electron transfer systems, NO+/NO, NO2+/NO2, and NO2+/NO. The solvent reorganization energies have been evaluated.

  13. 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...

  14. First principle calculations of structural phase transition and electronic properties in AmTe

    Energy Technology Data Exchange (ETDEWEB)

    Pataiya, Jagdeesh, E-mail: jagdish-pet@yahoo.co.in; Makode, C. [Sagar Institute of Research & Technology, Bhopal, 462041 (India); Aynyas, Mahendra [Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India); Singh, A.; Sanyal, S. P. [Department of Physics, Barkatullah University, Bhopal, 462026 (India)

    2015-06-24

    The tight-binding linear muffin-tin orbital (TB-LMTO) with in the local density approximation is used to calculate total energy, lattice parameters, bulk modulus, density of states and energy band structure of americium telluride at ambient as well as at high pressure. It is found that AmTe is stable in NaCl – type structure under ambient pressure. The phase transition pressure was found to be 15.0 GPa from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure for this compound. From energy band diagram it is observed that AmTe exhibit metallic behaviour. The calculated ground state properties such as lattice parameters and bulk modulus are in general good agreement with the available results.

  15. 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.

  16. An Automated Approach to Calculating the Daily Dose of Tacrolimus in Electronic Health Records

    OpenAIRE

    Xu, Hua; Doan, Son; Birdwell, Kelly A.; Cowan, James D; Vincz, Andrew J.; Haas, David W.; Basford, Melissa A; Denny, Joshua C.

    2010-01-01

    Clinical research often requires extracting detailed drug information, such as medication names and dosages, from Electronic Health Records (EHR). Since medication information is often recorded as both structured and unstructured formats in the EHR, extracting all the relevant drug mentions and determining the daily dose of a medication for a selected patient at a given date can be a challenging and time-consuming task. In this paper, we present an automated approach using natural language pr...

  17. LIMITS OF THE QUASI-STATIC APPROACH FOR CALCULATING RADIATED EMISSION FROM POWER ELECTRONICS CONVERTERS

    OpenAIRE

    Moez, Youssef; Yousef, Ibrahim

    2015-01-01

    With the increase of switching frequencies in power electronics converters, the range validity of circuit models must be more and more larger. A useful method for interconnect modeling is the Partial Element Equivalent Circuit technique. The model given by this technique can be combined with other circuit models (like transistors) into an input circuit for a circuit simulator. This technique can be used when the quasi-static hypothesis is verified. In the other case, this technique can be ext...

  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

    Energy Technology Data Exchange (ETDEWEB)

    Gueltekin, Kemal [Izmir Institute of Technology, Department of Physics, Izmir (Turkey)

    2016-03-15

    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 the determinants of the Ricci tensor, the torsion tensor, the 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 the construction of the affine connection in terms of the curvature and torsion tensors. Our solutions of the dynamical equations show that the curvature tensors at different points are correlated via non-local, exponential rescaling factors determined by the torsion tensor. (orig.)

  20. Experimental confirmation of calculated phases and electron density profile for wet native collagen.

    Science.gov (United States)

    Stinson, R H; Bartlett, M W; Kurg, T; Sweeny, P R; Hendricks, R W

    1979-01-01

    An experimental procedure is developed to phase the reflections obtained in x-ray diffraction investigations of collagen in native wet tendons. Phosphotungstic acid was used for isomorphous addition in phase determination and was located by electron microscopy. Structure factors (with phases) were obtained from the electron microscopy data for the heavy metal. Structure-factor magnitudes for collagen with and without the heavy metal were obtained from the x-ray diffraction data. The first 10 orders were investigated. Standard Argand diagrams provided two solutions for each of these, except the weak sixth order. In each case, one of the two possible solutions agrees well with the phases proposed on theoretical grounds by Hulmes et al. The present results suggest that their other proposed phases are probably correct. An electron density profile along the unit cell of the fibril is presented that shows a distinct step, as expected on the basis of the hole-overlap model. The overlap region is 48% of the length of the unit cell. Images FIGURE 2 PMID:262416