Electron Affinity Calculations for Atoms: Sensitive Probe of Many-Body Effects
Felfli, Z.; Msezane, A. Z.
2016-05-01
Electron-electron correlations and core-polarization interactions are crucial for the existence and stability of most negative ions. Therefore, they can be used as a sensitive probe of many-body effects in the calculation of the electron affinities (EAs) of atoms. The importance of relativistic effects in the calculation of the EAs of atoms has recently been assessed to be insignificant up to Z of 85. Here we use the complex angular momentum (CAM) methodology wherein is embedded fully the electron-electron correlations, to investigate core-polarization interactions in low-energy electron elastic scattering from the atoms In, Sn, Eu, Au and At through the calculation of their EAs. For the core-polarization interaction we use the 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 CAM 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 correlations and core polarization interactions (both major many-body effects) are accounted for adequately the importance of relativity on the calculation of the EAs of atoms can be assessed. Even for the high Z (85) At atom relativistic effects are estimated to contribute a maximum of 3.6% to its EA calculation.
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.
DFT Calculations of the Ionization Potential and Electron Affinity of Alaninamide
Institute of Scientific and Technical Information of China (English)
无
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.
Kang, Youngho; Jeon, Sang Ho; Cho, Youngmi; Han, Seungwu
2016-01-01
We investigate the vertical ionization potential (IP) and electron affinity (EA) of organic semiconductors in the solid state that govern the optoelectrical property of organic devices using a fully ab initio way. The present method combines the density functional theory and many-body perturbation theory based on G W approximations. To demonstrate the accuracy of this approach, we carry out calculations on several prototypical organic molecules. Since IP and EA depend on the molecular orientation at the surface, the molecular geometry of the surface is explicitly considered through the slab model. The computed IP and EA are in reasonable and consistent agreements with spectroscopic data on organic surfaces with various molecular arrangements. However, the transport gaps are slightly underestimated in calculations, which can be explained by different screening effects between surface and bulk regions.
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
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...
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
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.
Isotope shift in the electron affinity of beryllium
International Nuclear Information System (INIS)
The study of the isotope shift in the electron affinity is interesting for probing correlation effects. Experiments that allow this property to be measured are rare, being difficult to realize, while accurate calculations remain a challenge for atomic theory. The present work focuses on the theoretical estimation of the isotope shift in the electron affinity of Be (2s2p 3Po), using correlated electronic wavefunctions obtained from multiconfiguration Hartree-Fock and configuration interaction variational calculations. The reliability of the correlation models is assessed from a comparison between the observed and theoretical electron affinities, and between theoretical isotope shift values for the 2s2p 3Po 2s21S transition of neutral beryllium. The sign and the magnitude of the difference between the mass polarization term expectation values obtained for the neutral atom and the negative ion are such that the resulting isotope shift in the electron affinity is 'anomalous', corresponding to a smaller electron affinity for the heavier isotope
Communication: Revised electron affinity of SF6 from kinetic data.
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...
Electronics Environmental Benefits Calculator
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,...
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
Two measured completely different electron affinities for atomic Eu?
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.
Binding energies and electron affinities of small silicon clusters (n=2--5)
International Nuclear Information System (INIS)
The Gaussian-2 (G2) theoretical procedure, based on ab initio molecular orbital theory, is used to calculate the energies of Sin and Si-n (n=1--5) clusters. The G2 energies are used to derive accurate binding energies and electron affinities of these clusters. The calculated electron affinities of Si2--Si4 are in agreement to within 0.1 eV with results from recent photoelectron spectroscopic measurements
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.
Electron affinities of the alkali dimers - Na2, K2, and Rb2
Partridge, H.; Dixon, D. A.; Walch, S. P.; Bauschlicher, C. W., Jr.; Gole, J. L.
1983-01-01
Ab initio calculations on the ground states of the alkali dimers, Na2, K2, and Rb2, and their anions are reported. The calculations employ large Gaussian basis sets and account for nearly all of the valence correlation energy. The calculated atomic electron affinities are within 0.02 eV of experiment and the calculated adiabatic electron affinities for Na2, K2, and Rb2 are, respectively, 0.470, 0.512, and 0.513 eV.
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.
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
Extremely high negative electron affinity of diamond via magnesium adsorption
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...
Sohn, Chang Ho; Chung, Cheol K.; Yin, Sheng; Ramachandran, Prasanna; Loo, Joseph A; Beauchamp, J. L.
2009-01-01
Electron capture dissociation (ECD) and electron transfer dissociation (ETD) of doubly protonated electron affinity (EA)-tuned peptides were studied to further illuminate the mechanism of these processes. The model peptide FQpSEEQQQTEDELQDK, containing a phosphoserine residue, was converted to EA-tuned peptides via β-elimination and Michael addition of various thiol compounds. These include propanyl, benzyl, 4-cyanobenzyl, perfluorobenzyl, 3,5-dicyanobenzyl, 3-nitrobenzyl, and 3,5-dinitrobenz...
Protein-protein binding affinities calculated using the LIE method
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.
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.
Electron affinity of cubic boron nitride terminated with vanadium oxide
International Nuclear Information System (INIS)
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 BF3 and N2 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 VO2, and the surfaces were found to be thermally stable, exhibiting an NEA. In comparison, the oxygen-terminated c-BN surface, where B2O3 was detected, showed a positive electron affinity of ∼1.2 eV. The B2O3 evidently acts as a negatively charged layer introducing a surface dipole directed into the c-BN. Through the interaction of VO2 with the B2O3 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 B2O3 is favorable for the formation of the B-O-V layer structure, which provides a thermally stable surface dipole and an NEA surface
Electronics reliability calculation and design
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
Vibrational photodetachment spectroscopy near the electron affinity of S2
Barrick, J. B.; Yukich, J. N.
2016-02-01
We have conducted laser photodetachment spectroscopy near the detachment threshold of the electron affinity of S2 in a 1.8-T field. The ions are prepared by dissociative electron attachment to carbonyl sulfide. The experiment is conducted in a Penning ion trap and with a narrow-band, tunable, Ti:sapphire laser. A hybrid model for photodetachment in an ion trap is fit to the data using the appropriate Franck-Condon factors. The observations reveal detachment from and to the first few vibrational levels of the anion and the neutral molecule, respectively. Evaporative cooling of the anion ensemble condenses the thermal distribution to the lowest initial vibrational states. The subsequent detachment spectroscopy yields results consistent with a vibrationally cooled anion population.
Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model
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...
Czech Academy of Sciences Publication Activity Database
Ehala, Sille; Dybal, Jiří; Makrlík, E.; Kašička, Václav
2009-01-01
Roč. 32, č. 4 (2009), s. 597-604. ISSN 1615-9306 R&D Projects: GA ČR(CZ) GA203/06/1044; GA ČR(CZ) GA203/08/1428; GA AV ČR 1ET400500402 Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40500505 Keywords : capillary affinity electrophoresis * valinomycin * ab initio calculation Subject RIV: CB - Analytical Chemistry, Separation Impact factor: 2.551, year: 2009
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)
Computational study on the negative electron affinities of NO2 -.(H2O)n clusters (n=0-30).
Ejsing, Anne Marie; Brøndsted Nielsen, Steen
2007-04-21
Here we report negative electron affinities of NO(2)(-).(H2O)n clusters (n=0-30) obtained from density functional theory calculations and a simple correction to Koopmans' theorem. The method relies on the calculation of the detachment energy of the monoanion and its highest occupied molecular orbital and lowest unoccupied molecular orbital energies, and explicit calculations on the dianion itself are avoided. A good agreement with resonances in the cross section for neutral production in electron scattering experiments is found for n=0, 1, and 2. We find several isomeric structures of NO(2)(-).(H2O)2 of similar energy that elucidate the interplay between water-water and ion-water interactions. The topology is predicted to influence the electron affinity by 0.5 and 0.4 eV for NO(2)(-).(H2O) and NO(2)(-).(H2O)2, respectively. The electron affinity of larger clusters is shown to follow a (n+delta)-1/3 dependence, where delta=3 represents the number of water molecules that in volume, could replace NO(2) (-). PMID:17461632
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.
International Nuclear Information System (INIS)
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. (paper)
Work function and electron affinity of some layered transition metal dichalcogenide materials
Energy Technology Data Exchange (ETDEWEB)
Moustafa, Mohamed; Paulheim, Alexander; Niehle, Michael; Mildner-Spindler, Karl; Janowitz, Christoph; Manzke, Recardo [Institut fuer Physik, Humboldt-Universitaet zu Berlin (Germany)
2009-07-01
Work function and electron affinity values of various semiconducting and metallic layered transition metal dichalcogenides (TMDCs) which might be suitable for the photovoltaic applications (such as ZrS{sub x}Se{sub 2-x} where 0{<=}x{<=}2, HfSe{sub 2}, HfS{sub 2}, TiTe{sub 2}, NbTe{sub 2}, TaS{sub 2}) have been measured using photoemission spectroscopy and vibrating capacitor Kelvin probe techniques. All samples were single crystals grown by the chemical vapour transport method with iodine as a transport agent. The measured values are compared to the previously reported empirical and calculated values based on various band models, and proved good agreement for most of the materials.
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.
Accurate Electron Affinity of Iron and Fine Structures of Negative Iron ions.
Chen, Xiaolin; Luo, Zhihong; Li, Jiaming; Ning, Chuangang
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. 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. PMID:27138292
Block Tridiagonal Matrices in Electronic Structure Calculations
DEFF Research Database (Denmark)
Petersen, Dan Erik
This thesis focuses on some of the numerical aspects of the treatment of the electronic structure problem, in particular that of determining the ground state electronic density for the non–equilibrium Green’s function formulation of two–probe systems and the calculation of transmission in the Lan...
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.
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.
Calculation of electron-helium scattering
International Nuclear Information System (INIS)
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 33 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
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.
Calculated Electron Fluxes at Airplane Altitudes
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.
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.)
Auger electron transport calculations in biological matter
International Nuclear Information System (INIS)
The talk briefly discussed physical, biophysical, and biological aspects of Auger emitters. A summary of radiationless transition data available in published literature and databases were presented. Data were presented for electron capture (EC), internal conversions (IC), binding energies of some commonly used radionuclides 123I, 124I, 125I, and 158Gd. For each of these Auger emitting radionuclides some examples of Monte Carlo calculated electron spectra of individual decays were presented. Because most Auger electrons emitted in the decay of radionuclides are short range low energy electrons below 1 keV, a brief discussion was presented on most recent development of physics models for energy loss of electrons in condensed phase and compared with other models and gas phase data. Accuracy of electron spectra calculated in the decay of electron shower by Auger emitting radionuclides depends on availability of accurate physics data. Currently, there are many gaps in physics data as input data to computer codes in need of new evaluation. In addition, comparison should be made between deterministic and Monte Carlo methods to access the accuracy and sensitivity of data to methods and the chosen parameters. It has long been recognized that Auger electron show a high-LET like characteristics when radionuclide is very closely bound to DNA. As most Auger electrons are short range low energy electrons and mostly absorbed with the DNA duplex when in close vicinity to DNA duplex, we believe the physical and biological dosimetry are best achieved by using Monte Carlo track structure simulations able to simulate tracks of low energy electrons below 1keV and in particular sub 100 eV in condensed phas
Calculated electron fluxes at airplane altitudes
International Nuclear Information System (INIS)
A precision measurement of atmospheric electron fluxes has been performed on a Japanese commercial airliner (Enomoto et al.). The bulk of these electrons are produced in pairs from the γ rays emitted when π0's decay, which in turn have been produced in cosmic-ray--air-nucleus collisions. These electron fluxes can be used to test elements of our atmospheric neutrino flux calculation, i.e., the assumed primary spectrum and the Monte Carlo shower code. Here we have modified the Monte Carlo program which has previously been used to calculate the fluxes of atmospheric neutrinos by combining it with the program GEANT to compute the electromagnetic part of the shower. This hybrid program now keeps track of the electrons produced in cosmic-ray showers as a function of energy and atmospheric depth. We compare our calculated integral fluxes above the experimental threshold energies 1, 2, and 4 GeV for a variety of atmospheric depths and cutoff rigidities. Our results are in good agreement (∼ a few %) with the data, but we found we needed to boost the normalization of the primary flux by 12% over the value we had previously used to calculate the atmospheric neutrino flux
ROI Calculations for Electronic Performance Support Systems.
Altalib, Hasan
2002-01-01
Discusses the importance of calculating the return on investment (ROI) for electronic performance support systems, beginning with the practical issues of identifying what will be measured and then assigning costs and benefits to each variable in monetary terms. Suggests the challenge is in defining and quantifying the real business benefits.…
Cobalamins uncovered by modern electronic structure calculations
DEFF Research Database (Denmark)
Kepp, Kasper Planeta; Ryde, Ulf
electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among these...
Relativistic calculations for many electron atoms
International Nuclear Information System (INIS)
Many improvements have now been introduced in ab-initio methods for relativistic atomic structure calculations. After a short description of the different methods, we review the various contributions to energy levels and compare the most recent theoretical and experimental results for few electron heavy ions
Multilevel domain decomposition for electronic structure calculations
Barrault, M; Hager, W W; Le Bris, C
2005-01-01
We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and Density Functional Theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods.
Positive electron affinity of interfacial region in Polyethylene-MgO nanocomposite dielectric
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...
Multigrid Methods in Electronic Structure Calculations
Briggs, E L; Bernholc, J
1996-01-01
We describe a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods provide effective convergence acceleration and preconditioning on all length scales, thereby permitting efficient calculations for ill-conditioned systems with long length scales or high energy cut-offs. We discuss specific implementations of multigrid and real-space algorithms for electronic structure calculations, including an efficient multigrid-accelerated solver for Kohn-Sham equations, compact yet accurate discretization schemes for the Kohn-Sham and Poisson equations, optimized pseudo\\-potentials for real-space calculations, efficacious computation of ionic forces, and a complex-wavefunction implementation for arbitrary sampling of the Brillioun zone. A particular strength of a real-space multigrid approach is its ready adaptability to massively parallel computer architectures, and we present an implementation for the Cray-T3D with essen...
Program Calculates Power Demands Of Electronic Designs
Cox, Brian
1995-01-01
CURRENT computer program calculates power requirements of electronic designs. For given design, CURRENT reads in applicable parts-list file and file containing current required for each part. Program also calculates power required for circuit at supply potentials of 5.5, 5.0, and 4.5 volts. Written by use of AWK utility for Sun4-series computers running SunOS 4.x and IBM PC-series and compatible computers running MS-DOS. Sun version of program (NPO-19590). PC version of program (NPO-19111).
Electron propagator calculations on the ground and excited states of C60(-).
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
Isogeometric analysis in electronic structure calculations
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.
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.
Electric field cancellation on quartz: a Rb adsorbate induced negative electron affinity surface
Sedlacek, J A; Rittenhouse, S T; Weck, P F; Sadeghpour, H R; Shaffer, J P
2015-01-01
We investigate the (0001) surface of single crystal quartz with a submonolayer of Rb adsorbates. Using Rydberg atom electromagnetically induced transparency, we investigate the electric fields resulting from Rb adsorbed on the quartz surface, and measure the activation energy of the Rb adsorbates. We show that the adsorbed Rb induces a negative electron affinity (NEA) on the quartz surface. The NEA surface allows low energy electrons to bind to the surface and cancel the electric field from the Rb adsorbates. Our results are important for integrating Rydberg atoms into hybrid quantum systems and the fundamental study of atom-surface interactions, as well as applications for electrons bound to a 2D surface.
Electric Field Cancellation on Quartz by Rb Adsorbate-Induced Negative Electron Affinity
Sedlacek, J. A.; Kim, E.; Rittenhouse, S. T.; Weck, P. F.; Sadeghpour, H. R.; Shaffer, J. P.
2016-04-01
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 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 will be important for integrating Rydberg atoms into hybrid quantum systems, as fundamental probes of atom-surface interactions, and for studies of 2D electron gases bound to surfaces.
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
Use of a high electron-affinity molybdenum dithiolene complex to p-dope hole-transport layers.
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
Multilevel domain decomposition for electronic structure calculations
International Nuclear Information System (INIS)
We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and density functional theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods. Using this approach, calculations have been successfully performed on several linear polymer chains containing up to 40,000 atoms and 200,000 atomic orbitals. Both the computational cost and the memory requirement scale linearly with the number of atoms. Additional speed-up can easily be obtained by parallelization. We show that this domain decomposition method outperforms the density matrix minimization (DMM) method for poor initial guesses. Our method provides an efficient preconditioner for DMM and other linear scaling methods, variational in nature, such as the orbital minimization (OM) procedure
Isogeometric analysis in electronic structure calculations
Czech Academy of Sciences Publication Activity Database
Cimrman, R.; Novák, M.; Kolman, Radek; Tůma, Miroslav; Vackář, Jiří
Ostrava: Ústav geoniky AV ČR, 2014 - (Blaheta, R.; Starý, J.; Sysalová, D.). s. 49-49 ISBN 978-80-86407-47-0. [Modelling 2014. 02.06.2014-06.06.2014, Rožnov pod Radhoštěm] R&D Projects: GA ČR(CZ) GAP101/12/2315; GA ČR(CZ) GAP108/11/0853 Institutional support: RVO:61388998 ; RVO:68378271 ; RVO:67985807 Keywords : isogeometric analysis * electronic structure calculations * density functional theory Subject RIV: JJ - Other Materials
METHODS OF CALCULATING THE ELECTRONIC AND ATOMIC STRUCTURES OF INTERFACES
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.
Free energy calculations to estimate ligand-binding affinities in structure-based drug design.
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
Electric field cancellation on quartz by Rb adsorbate-induced negative electron affinity
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),.
Ga(+) Basicity and Affinity Scales Based on High-Level Ab Initio Calculations.
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. PMID:26269224
Tavakoli, Mohammad Mahdi; Mirfasih, Mohammad Hassan; Hasanzadeh, Soheil; Aashuri, Hossein; Simchi, Abdolreza
2016-04-28
During the last decade, solution-processed colloidal quantum dots (CQDs) have attracted significant attention for low-cost fabrication of optoelectronic devices. In this study, lead sulfide (PbS) CQDs were synthesized via the hot injection method and the effect of doping elements with low electron affinity, including cadmium, calcium and zinc, on the passivation of trap states was investigated. A red-shift in the luminescence emission was observed by doping through passivation of lead dangling bonds. Time-resolved photoluminescence measurements showed that the lifetime of charged carriers was significantly enhanced by cadmium doping (∼80%) which is quite noticeable compared with calcium- and zinc-doped nanocrystals. External quantum efficiency measurements on thin solid films (∼300 nm) prepared by spin coating supported improved lifetime of carriers through passivation of mid-gap trap states. In order to show the potential application of the doping process, bulk heterojunction CQD solar cells were fabricated. It was found that the power conversion efficiency (PCE) was improved up to ∼40%; the highest improvement was observed with the Cd treatment. Finally, density functional theory (DFT) and electrochemical impedance spectroscopy (EIS) were employed to study the effect of doping on the density of states. The results showed that doping with low electron affinity metals effectively reduced the deep trap states of PbS QDs. PMID:27075607
Increasing the Efficiency of a Thermionic Engine Using a Negative Electron Affinity Collector
Smith, Joshua Ryan
2014-01-01
Most attention to improving vacuum thermionic energy conversion device (TEC) technology has been on improving electron emission with little attention to collector optimization. A model was developed to characterize the output characteristics of a TEC where the collector features negative electron affinity (NEA). According to the model, there are certain conditions for which the space charge limitation can be reduced or eliminated. The model is applied to devices comprised of materials reported in the literature, and predictions of output power and efficiency are made, targeting the sub-1000K hot-side regime. By slightly lowering the collector barrier height, an output power of around $1kW$, at $\\geq 20%$ efficiency for a reasonably sized device ($\\sim 0.1m^{2}$ emission area) can be achieved.
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
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
Accurate calculations of thermionic electron gun properties
Czech Academy of Sciences Publication Activity Database
Jánský, Pavel; Lencová, Bohumila; Zlámal, J.
Berlin: Springer, 2008 - (Luysberg, M.; Tillmann, K.; Weirich, T.), s. 557-558 ISBN 978-3-540-85154-7. [EMC 2008 - European Microscopy Congress /14./. Aachen (DE), 01.09.2008-05.09.2008] R&D Projects: GA AV ČR IAA100650805 Institutional research plan: CEZ:AV0Z20650511 Keywords : electron emission * electron gun * space charge Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering
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.
Teale, A. M.; Proft, F; Tozer, D J
2008-01-01
Orbital energies in Kohn–Sham density functional theory (DFT) are investigated, paying attention to the role of the integer discontinuity in the exact exchange-correlation potential. A series of closed-shell molecules are considered, comprising some that vertically bind an excess electron and others that do not. High-level ab initio electron densities are used to calculate accurate orbital energy differences, Δϵ, between the lowest unoccupied molecular orbital (LUMO) and the highest occupied ...
Calculations of Thermionic Electron Gun For Micromachining
Czech Academy of Sciences Publication Activity Database
Jánský, Pavel
Brno: ISI AS CR, 2006 - (Müllerová, I.), s. 35-36 ISBN 80-239-6285-X. [Recent Trends in Charged Particle Optics and Surface Physics Instrumentation /10./. Skalský dvůr (CZ), 22.05.2006-26.05.2006] Institutional research plan: CEZ:AV0Z20650511 Keywords : electron beam welding * electron optics Subject RIV: BH - Optics, Masers, Lasers
Calculation of aberration of electron gun in color picture tubes
International Nuclear Information System (INIS)
In a color picture tube, aberration is an important factor influencing the electron beam spot on the screen. This paper discusses a new method which is used to calculate the aberration of an electron gun in a CPT. In this method, electron trajectories are simulated directly in the cathode and the pre-focus lens. In the main lens, the asymptotic aberration is calculated to decide the size of the image. Some results of the calculation are shown in this paper. (orig.)
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.
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)
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.
Calculation of electrons scattering on hydrogenic targets
International Nuclear Information System (INIS)
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
Calculations of Intensive Electron Source for Electron Beam Welding
Czech Academy of Sciences Publication Activity Database
Jánský, Pavel; Lencová, Bohumila; Zlámal, J.
2003-01-01
Roč. 9, Sup. 3 (2003), s. 22 - 23. ISSN 1431-9276. [MC 2003. Dresden, 07.09.2003-12.09.2003] R&D Projects: GA AV ČR IBS2065015 Institutional research plan: CEZ:AV0Z2065902 Keywords : electron optics * space charge effects * electron gun s Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.648, year: 2003
Witos, Joanna; Samuelsson, Jörgen; Cilpa-Karhu, Geraldine; Metso, Jari; Jauhiainen, Matti; Riekkola, Marja-Liisa
2015-05-01
In this work, a method to study and analyze the interaction data in free solution by exploiting partial filling affinity capillary electrophoresis (PF-ACE) followed by adsorption energy distribution calculations (AED) prior model fit to adsorption isotherms will be demonstrated. PF-ACE-AED approach allowed the possibility to distinguish weak and strong interactions of the binding processes between the most common apolipoprotein E protein isoforms (apoE2, apoE3, apoE4) of high density lipoprotein (HDL) and apoE-containing HDL2 with major glycosaminoglycan (GAG) chain of proteoglycans (PGs), chondroitin-6-sulfate (C6S). The AED analysis clearly revealed the heterogeneity of the binding processes. The major difference was that they were heterogeneous with two different adsorption sites for apoE2 and apoE4 isoforms, whereas interestingly for apoE3 and apoE-containing HDL2, the binding was homogeneous (one site) adsorption process. Moreover, our results allowed the evaluation of differences in the binding process strengths giving the following order with C6S: apoE-containing HDL2 > apoE2 > apoE4 > apoE3. In addition, the affinity constant values determined could be compared with those obtained in our previous studies for the interactions between apoE isoforms and another important GAG chain of PGs - dermatan sulfate (DS). The success of the combination of AED calculations prior to non-linear adsorption isotherm model fit with PF-ACE when the concentration range was extended, confirmed the power of the system in the clarification of the heterogeneity of biological processes studied. PMID:25751597
International Nuclear Information System (INIS)
The electronic and geometrical structure of AlF-, AlF-2, AlF-3, and AlF-4 as well as their neutral parents are determined at the unrestricted Hartree--Fock (UHF) and second-order unrestricted Moller--Plesset (UMP2) levels of theory. The results of the calculations are used for estimating the adiabatic electron affinity (E.A.) of the neutrals and fragmentation energies of both the neutrals and anions. All these characteristics were also recomputed using the UMP2/6-31+G* geometry at the fourth-order UMP4 level of theory. According to the results of the single-, double, triple-, and quadruple-excitation fourth-order Moller--Plesset (MP4SDTQ) calculations, the AlF molecule in the ground state has no positive E.A., AlF2 possesses a rather high E.A. value of 1.90 eV, and AlF3 has a smaller E.A. of 0.93 eV, whereas the last member in the series AlF4 possesses an extremely high E.A. of 7.96 eV. Such a large value is related to high stability of the anion towards fragmentation opposite to the neutral AlF4 whose dissociation energy is computed to be only 4--5 kcal/mol. It has been predicted that all the anions are rather stable towards detachment of a fluorine anion, and AlF-4 is the most stable in the series. The AlF molecule is able to attach an additional electron at large interatomic distances and form a stable anion. This indicates an increasing tendency to form resonances when the molecule is excited into a higher vibrational state. Our calculations also show that AlF in the lowest triplet state may attach an additional electron to form a metastable anion in the quartet state. This anion is predicted to be stable towards both detachment of the extra electron and dissociation. A similar increasing tendency to formation of resonance states with an additional electron with vibrational excitation is also predicted for AlF2
Knight, Joseph W; Wang, Xiaopeng; Gallandi, Lukas; Dolgounitcheva, Olga; Ren, Xinguo; Ortiz, J Vincent; Rinke, Patrick; Körzdörfer, Thomas; Marom, Noa
2016-02-01
The performance of different GW methods is assessed for a set of 24 organic acceptors. Errors are evaluated with respect to coupled cluster singles, doubles, and perturbative triples [CCSD(T)] reference data for the vertical ionization potentials (IPs) and electron affinities (EAs), extrapolated to the complete basis set limit. Additional comparisons are made to experimental data, where available. We consider fully self-consistent GW (scGW), partial self-consistency in the Green's function (scGW0), non-self-consistent G0W0 based on several mean-field starting points, and a "beyond GW" second-order screened exchange (SOSEX) correction to G0W0. We also describe the implementation of the self-consistent Coulomb hole with screened exchange method (COHSEX), which serves as one of the mean-field starting points. The best performers overall are G0W0+SOSEX and G0W0 based on an IP-tuned long-range corrected hybrid functional with the former being more accurate for EAs and the latter for IPs. Both provide a balanced treatment of localized vs delocalized states and valence spectra in good agreement with photoemission spectroscopy (PES) experiments. PMID:26731609
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.)
International Nuclear Information System (INIS)
The present investigation was undertaken with the hope for elucidating the effect of a radiosensitizer on mouse L cells in culture following x-irradiation. Under the aerobic condition, a survival curve of irradiated cells showed a shoulder region with the extrapolation number of 6.4 and mean lethal dose (D0 value) of 126 rad. On the other hand, under the extremely hypoxic condition prepared with nitrogen gas using a stainless steel apparatus, a survival curve was found to show no shoulder region, having extrapolation number of 1.1 and D0 value of 629 rad. Thus, the oxygen enhancement ratio (o. e. r.) was calculated as a factor 5. An electron affinic radiosensitizer, Ro-07-0582 revealed a pronounced sensitizing effect under the extremely hypoxic condition by an enhancement ratio 3.9 at a concentration of 10 mM. The sensitizer reduced D0 value with increasing concentration of the drug. The evidence obtained suggests that Ro-07-0582 acts as oxygen-mimic, although the drug shows no radiosensitizing effect at low concentration and low irradiation doses. (author)
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.
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)
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
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
Electronic structure of crystalline uranium nitride: LCAO DFT calculations
International Nuclear Information System (INIS)
The results of electronic structure calculations performed for the first time for crystalline uranium nitride and using a LCAO basis are discussed. For calculations we used the density functional method with the PW91 exchange correlation potential and a variety of relativistic core potentials for the uranium atom. The calculated atomization energy of the crystal agrees well with the experimental data and with the results of calculations with the plane wave basis. It is shown that a chemical bond in crystalline uranium nitride is a metal covalent bond. The metal component of the bond is due to the 5f electrons localized on the uranium atom and having energies near the Fermi level and the bottom of the conduction band. The covalent component of the chemical bond results from an overlap between the uranium 6d and 7s valence orbitals and the nitrogen 2p atomic orbitals. Inclusion of the 5f electrons in the core of the uranium atom introduces relatively minor changes in the calculated binding energy and electron density distribution
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.)
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.
Calculation of electron and bremsstrahlung fields in heterogenous material layers
International Nuclear Information System (INIS)
The Ssub(N)-method, a numerical technique to solve the general transport equation is used to describe the passage of electrons through material layers and is discussed with respect to precision and difficulty in comparision with the Monte-Carlo-method. The production and tracking of secondary electrons and bremsstrahlung photons is taken into account. Therefore, the procedure allows investigations in a broad spectral region which is of interest for medical and technical applications. As results energy spectra and distributions in arrangements of different textures are reported for electron energies up to 20 MeV. With a reasonable need of computer time the influence of an inhomogeneous electron irradiation can be studied which is of great importance in electron radiation therapy. The integration of the necessary computer codes in the modular program system RSYST allows an almost automatic performance of calculation and data transfer. (orig./ORU)
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)
Elongation method for electronic structure calculations of random DNA sequences.
Orimoto, Yuuichi; Liu, Kai; Aoki, Yuriko
2015-10-30
We applied ab initio order-N elongation (ELG) method to calculate electronic structures of various deoxyribonucleic acid (DNA) models. We aim to test potential application of the method for building a database of DNA electronic structures. The ELG method mimics polymerization reactions on a computer and meets the requirements for linear scaling computational efficiency and high accuracy, even for huge systems. As a benchmark test, we applied the method for calculations of various types of random sequenced A- and B-type DNA models with and without counterions. In each case, the ELG method maintained high accuracy with small errors in energy on the order of 10(-8) hartree/atom compared with conventional calculations. We demonstrate that the ELG method can provide valuable information such as stabilization energies and local densities of states for each DNA sequence. In addition, we discuss the "restarting" feature of the ELG method for constructing a database that exhaustively covers DNA species. PMID:26337429
Real-time feedback from iterative electronic structure calculations
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...
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
Electron backscattering from solid targets: Elastic scattering calculations
International Nuclear Information System (INIS)
Highlights: • Backscattering coefficient of low-energy electrons. • Elastic scattering cross sections. • Analytical expression of the numerical coefficient in the Nigam atomic screening factor. - Abstract: Analytical expression of the target atomic number dependence of the numerical coefficient in the Nigam atomic screening factor is proposed here to approximate the Rutherford elastic scattering cross sections for slow electron beams impinging on selected solid targets (from Be to Au) in the primary energy range 1–4 keV. Applications are then proposed in terms of Monte Carlo calculation of backscattering coefficient. In this respect, tabulations of backscattering coefficients are here reported for slow electrons in solid targets of interest pointing out a reasonable agreement with the data available in the literature. Analytical expressions of the target atomic number dependence of the electron backscattering coefficient is also suggested for selected electron primary energies ranging from 1 to 4 keV allowing thus an accurate determination of backscattering coefficients for low-energy electrons in solid targets without any resort in Monte Carlo type calculations
Richard, Ryan M; Marshall, Michael S; Dolgounitcheva, O; Ortiz, J V; Brédas, Jean-Luc; Marom, Noa; Sherrill, C David
2016-02-01
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. PMID:26731487
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)
International Nuclear Information System (INIS)
Highlights: ► Electronic properties of aromatic hydrocarbons are computed at benchmark levels. ► Electron correlation has a very strong influence on the computed results. ► The role of structural relaxation and zero-point vibrations is highlighted. ► We approach chemical accuracy, using the principles of a focal point analysis. -- Abstract: The vertical and adiabatic singlet–triplet energy gaps, electron affinities and ionization energies of azulene, phenanthrene, pyrene, chrysene, and perylene are computed by applying the principles of a focal point analysis onto a series of single-point calculations at the level of Hartree–Fock theory, second-, third-, and fourth-order Møller–Plesset perturbation theory, as well as coupled cluster theory including single, double and perturbative triple excitations, in conjunction with correlation consistent basis sets of improving quality. Results are supplemented with an extrapolation to the limit of an asymptotically complete basis set. According to our best estimates, azulene, phenanthrene, pyrene, chrysene, and perylene exhibit adiabatic singlet–triplet energy gaps of 1.79, 2.92, 2.22, 2.79 and 1.71 eV, respectively. In the same order, the corresponding adiabatic electron affinities (EAs) amount to 0.71, −0.08, −0.40, 0.24, and 0.87 eV, whereas benchmark values equal to 7.43, 8.01, 7.48, 7.66 and 7.15 eV, are found for the adiabatic ionization energies.
Electron absorption of fast waves in global wave calculations
International Nuclear Information System (INIS)
The results of a theoretical study of fast wave electron absorption are presented. Proper expressions for the parallel component of the fast wave electric field Eparallel and the electron absorption power, which can be used for global wave calculations, are derived. Electron absorption terms such as transit time magnetic pumping (TTMP), Landau damping and cross-term absorption are all shown to be of the same order of magnitude and should be taken into consideration. Wave equations are written in a form that incorporates electron absorption. Numerical results via the FASTWA code for the Phaedrus-T Tokamak illustrate the typical 3-D structure of the wave electric field and absorbed power, and the relation between different absorption mechanisms for a realistic Tokamak configuration. (Author)
Electronic transport calculations in the ONETEP code: Implementation and applications
Bell, Robert A.; Dubois, Simon M.-M.; Payne, Michael C.; Mostofi, Arash A.
2015-08-01
We present an approach for computing Landauer-Büttiker ballistic electronic transport for multi-lead devices containing thousands of atoms. The method is implemented in the ONETEP linear-scaling density-functional theory code and uses matrix elements calculated from first-principles. Using a compact yet accurate basis of atom-centred non-orthogonal generalised Wannier functions that are optimised in situ to their unique local chemical environment, the transmission and related properties of very large systems can be calculated efficiently and accurately. Other key features include the ability to simulate devices with an arbitrary number of leads, to compute eigenchannel decompositions, and to run on highly parallel computer architectures. We demonstrate the scale of the calculations made possible by our approach by applying it to the study of electronic transport between aligned carbon nanotubes, with system sizes up to 2360 atoms for the underlying density-functional theory calculation. As a consequence of our efficient implementation, computing electronic transport from first principles in systems containing thousands of atoms should be considered routine, even on relatively modest computational resources.
Electronic Structure and Molecular Dynamics Calculations for KBH4
Papaconstantopoulos, Dimitrios; Shabaev, Andrew; Hoang, Khang; Mehl, Michael; Kioussis, Nicholas
2012-02-01
In the search for hydrogen storage materials, alkali borohydrides MBH4 (M=Li, Na, K) are especially interesting because of their light weight and the high number of hydrogen atoms per metal atom. Electronic structure calculations can give insights into the properties of these complex hydrides and provide understanding of the structural properties and of the bonding of hydrogen. We have performed first-principles density-functional theory (DFT) and tight-binding (TB) calculations for KBH4 in both the high temperature (HT) and low temperature (LT) phases to understand its electronic and structural properties. Our DFT calculations were carried out using the VASP code. The results were then used as a database to develop a tight-binding Hamiltonian using the NRL-TB method. This approach allowed for computationally efficient calculations of phonon frequencies and elastic constants using the static module of the NRL-TB, and also using the molecular dynamics module to calculate mean-square displacements and formation energies of hydrogen vacancies.
Convergent close-coupling calculations of electron-helium scattering
International Nuclear Information System (INIS)
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
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.
Calculation of surface dose in rotational total skin electron irradiation
International Nuclear Information System (INIS)
A single-field rotational total skin electron irradiation technique has recently been developed at the McGill University for treatment of skin malignancies. The dose received by a given surface point during rotation in a uniform large electron field depends on the radius of rotation of the surface point, on the local radius of curvature of the contour in the vicinity of the point of interest, and on the shadows cast by limbs (arms upon trunk or head and neck, and legs upon each other). A method for calculating the surface dose distribution on a patient is presented accounting for the various parameters affecting the dose. A series of measurements were performed with polystyrene and a humanoid phantom, and an excellent agreement between measured and calculated dose distributions was obtained
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...
Thick-Restart Lanczos Method for Electronic Structure Calculations
International Nuclear Information System (INIS)
This paper describes two recent innovations related to the classic Lanczos method for eigenvalue problems, namely the thick-restart technique and dynamic restarting schemes. Combining these two new techniques we are able to implement an efficient eigenvalue problem solver. This paper will demonstrate its effectiveness on one particular class of problems for which this method is well suited: linear eigenvalue problems generated from non-self-consistent electronic structure calculations
Entanglement as Measure of Electron-Electron Correlation in Quantum Chemistry Calculations
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...
Composite electron propagator methods for calculating ionization energies
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.
Composite electron propagator methods for calculating ionization energies.
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
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
Electronic Transport Calculations Using Maximally-Localized Wannier Functions
International Nuclear Information System (INIS)
I present a method to calculate the ballistic transport properties of atomic-scale structures under bias. The electronic structure of the system is calculated using the Kohn-Sham scheme of density functional theory (DFT). The DFT eigenvectors are then transformed into a set of maximally localized Wannier functions (MLWFs) [N. Marzari and D. Vanderbilt, Phys. Rev. B 56 (1997) 12847]. The MLWFs are used as a minimal basis set to obtain the Hamitonian matrices of the scattering region and the adjacent leads, which are needed for transport calculation using the nonequilibrium Green's function formalism. The coupling of the scattering region to the semi-infinite leads is described by the self-energies of the leads. Using the nonequilibrium Green's function method, one calculates self-consistently the charge distribution of the system under bias and evaluates the transmission and current through the system. To solve the Poisson equation within the scheme of MLWFs I introduce a computationally efficient method. The method is applied to a molecular hydrogen contact in two transition metal monatomic wires (Cu and Pt). It is found that for Pt the I-V characteristics is approximately linear dependence, however, for Cu the I-V characteristics manifests a linear dependence at low bias voltages and exhibits apparent nonlinearity at higher bias voltages. I have also calculated the transmission in the zero bias voltage limit for a single CO molecule adsorbed on Cu and Pt monatomic wires. While a chemical scissor effect occurs for the Cu monatomic wire with an adsorbed CO molecule, it is absent for the Pt monatomic wire due to the contribution of d-orbitals at the Fermi energy. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Statistical learning for alloy design from electronic structure calculations
Broderick, Scott R.
The objective of this thesis is to explore how statistical learning methods can contribute to the interpretation and efficacy of electronic structure calculations. This study develops new applications of statistical learning and data mining methods to both semi-empirical and density functional theory (DFT) calculations. Each of these classes of electronic structure calculations serves as templates for different data driven discovery strategies for materials science applications. In our study of semi-empirical methods, we take advantage of the ability of data mining methods to quantitatively assess high dimensional parameterization schemes. The impact of this work includes the development of accelerated computational schemes for developing reduced order models. Another application is the use of these informatics based techniques to serve as a means for estimating parameters when data for such calculations are not available. Using density of states (DOS) spectra derived from DFT calculations we have demonstrated the classification power of singular value decomposition methods to accurately develop structural and stoichiometric classifications of compounds. Building on this work we have extended this analytical strategy to apply the predictive capacity of informatics methods to develop a new and far more robust modeling approach for DOS spectra, addressing an issue that has gone relatively unchallenged over two decades. By exploring a diverse array of materials systems (metals, ceramics, different crystal structures) this work has laid the foundations for expanding the linkages between statistical learning and statistical thermodynamics. The results of this work provide exciting new opportunities in computational based design of materials that have not been explored before.
Radial Moment Calculations of Coupled Electron-Photon Beams
International Nuclear Information System (INIS)
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 PN 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
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.
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.
An efficient basis set representation for calculating electrons in molecules
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...
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.
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
Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations.
Monastyrskii, Liubomyr S; Boyko, Yaroslav V; Sokolovskii, Bogdan S; Potashnyk, Vasylyna Ya
2016-12-01
An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potentials (B3LYP), the quantitative agreement of the calculated value of band gap in the bulk material with experimental data is achieved. The obtained results show that passivation of dangling bonds with hydrogen atoms leads to substantial transformation of electronic energy structure. At complete passivation of the dangling silicon bonds by hydrogen atoms, the band gap value takes the magnitude which substantially exceeds that for bulk silicon. The incomplete passivation gives rise to opposite effect when the band gap value decreases down the semimetallic range. PMID:26768147
Calculations of asymmetries in electron-alkali scattering
International Nuclear Information System (INIS)
In this work it is shown that in order to calculate spin asymmetries at projectile energies above the ionization threshold, the target continuum needs to be taken into account. However, this does not imply that in the experiment, intermediate excitation into the continuum plays a major role. Rather, any theory, such as the standard close-coupling method, that does not allow for electron flux to be in all open channels is likely to have difficulty in reproducing the measured spin asymmetries. 30 refs., 2 figs
Parallelization for first principles electronic state calculation program
International Nuclear Information System (INIS)
In this report we study the parallelization for First principles electronic state calculation program. The target machines are NEC SX-4 for shared memory type parallelization and FUJITSU VPP300 for distributed memory type parallelization. The features of each parallel machine are surveyed, and the parallelization methods suitable for each are proposed. It is shown that 1.60 times acceleration is achieved with 2 CPU parallelization by SX-4 and 4.97 times acceleration is achieved with 12 PE parallelization by VPP 300. (author)
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
International Nuclear Information System (INIS)
Core-level photoelectron spectroscopy with the combination of synchrotron radiation and laser light was used for exploring the dynamics of the surface photovoltage (SPV) effect on a p-GaAs (100). It was found that a temporal profile of the SPV is very different in microsecond range between room temperature and 90 K. The results can be explained with the recombination of photoexcited carriers via thermionic and tunneling processes. The SPV effects and its temporal profiles on the negative electron-affinity (NEA) surface were also studied. It was observed that the SPV effect is suppressed on the NEA surface, which may be due to the escape process of the photoexcited carriers. (author)
Sato, Daiki; Nishitani, Tomohiro; Honda, Yoshio; Amano, Hiroshi
2016-05-01
A thin p-type InGaN with a negative electron affinity (NEA) surface was used to measure the relaxation time of a surface charge limit (SCL) by irradiating rectangular laser beam pulses at changing time interval. The p-type InGaN film was grown by metal organic vapor phase epitaxy and the NEA activation was performed after the sample was heat cleaned. 13 nC per pulse with 10 ms width was obtained from the InGaN photocathode. The current decreased exponentially from the beginning of the pulse. The initial current value after the laser irradiation decreased with the time interval. As a result, the SCL relaxation time was estimated through the InGaN photocathode measurements at 100 ms.
An electronic application for rapidly calculating Charlson comorbidity score
Directory of Open Access Journals (Sweden)
Jani Ashesh B
2004-12-01
Full Text Available Abstract Background Uncertainty regarding comorbid illness, and ability to tolerate aggressive therapy has led to minimal enrollment of elderly cancer patients into clinical trials and often substandard treatment. Increasingly, comorbid illness scales have proven useful in identifying subgroups of elderly patients who are more likely to tolerate and benefit from aggressive therapy. Unfortunately, the use of such scales has yet to be widely integrated into either clinical practice or clinical trials research. Methods This article reviews evidence for the validity of the Charlson Comorbidity Index (CCI in oncology and provides a Microsoft Excel (MS Excel Macro for the rapid and accurate calculation of CCI score. The interaction of comorbidity and malignant disease and the validation of the Charlson Index in oncology are discussed. Results The CCI score is based on one year mortality data from internal medicine patients admitted to an inpatient setting and is the most widely used comorbidity index in oncology. An MS Excel Macro file was constructed for calculating the CCI score using Microsoft Visual Basic. The Macro is provided for download and dissemination. The CCI has been widely used and validated throughout the oncology literature and has demonstrated utility for most major cancers. The MS Excel CCI Macro provides a rapid method for calculating CCI score with or without age adjustments. The calculator removes difficulty in score calculation as a limitation for integration of the CCI into clinical research. The simple nature of the MS Excel CCI Macro and the CCI itself makes it ideal for integration into emerging electronic medical records systems. Conclusions The increasing elderly population and concurrent increase in oncologic disease has made understanding the interaction between age and comorbid illness on life expectancy increasingly important. The MS Excel CCI Macro provides a means of increasing the use of the CCI scale in clinical
Calculation of electron-impace excitation and ionization of atoms
International Nuclear Information System (INIS)
Over the last few years it has been the author's goal to develop a open-quotes completeclose quotes electron-atom scattering theory. For a given projectile energy such a theory would be able to correctly predict the major scattering processes. These include elastic, excitation, and ionization cross sections. The convergent close-coupling (CCC) approach is a candidate for such a theory. Hamiltonians in an orthogonal Laguerre basis. The usage of this basis ensures that open-quotes completenessclose quotes is approached as N is increased. The CCC method may be thought of as a more systematic implementation of pseudostate methods. Whereas the success of the close-coupling approach to the calculation of excitation cross sections has been demonstrated for many decades it has rarely been applied to the calculation of ionization processes. By demonstrating the ability to obtain accurate ionization cross sections simultaneously with excitation processes the CCC method appears to have fulfilled these goals. In the talk a general outline of the CCC method will be given and its recent applications to the measurements of electron-impact ionization and excitation of the ground state of helium discussed
Multi-million atom electronic structure calculations for quantum dots
Usman, Muhammad
Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted as artificial atoms with the potential to be custom tailored to new functionality. In the past decade or so, these nanostructures have attracted significant experimental and theoretical attention in the field of nanoscience. The new and tunable optical and electrical properties of these artificial atoms have been proposed in a variety of different fields, for example in communication and computing systems, medical and quantum computing applications. Predictive and quantitative modeling and simulation of these structures can help to narrow down the vast design space to a range that is experimentally affordable and move this part of nanoscience to nano-Technology. Modeling of such quantum dots pose a formidable challenge to theoretical physicists because: (1) Strain originating from the lattice mismatch of the materials penetrates deep inside the buffer surrounding the quantum dots and require large scale (multi-million atom) simulations to correctly capture its effect on the electronic structure, (2) The interface roughness, the alloy randomness, and the atomistic granularity require the calculation of electronic structure at the atomistic scale. Most of the current or past theoretical calculations are based on continuum approach such as effective mass approximation or k.p modeling capturing either no or one of the above mentioned effects, thus missing some of the essential physics. The Objectives of this thesis are: (1) to model and simulate the experimental quantum dot topologies at the atomistic scale; (2) to theoretically explore the essential physics i.e. long range strain, linear and quadratic piezoelectricity, interband optical transition strengths, quantum confined
Quantum Approach to Electronic Noise Calculations in the Presence of Electron-Phonon Interactions
Park, Hong-Hyun; Klimeck, Gerhard
2010-01-01
A quantum-mechanical approach to the calculation of electronic noise for nanoscale devices is presented. This method is based on the nonequilibrium Green’s-function formalism with electron-phonon scattering mechanisms and takes the effects of the Pauli exclusion principle and the long-range Coulomb interactions into account. As examples the drain current noise characteristics of silicon nanowire transistors at room temperature are simulated. The drain current noise in the saturation regime is...
Determination of the electron affinity of astatine and polonium by laser photodetachment
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].
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.
An Extensive Database of Electronic Structure Calculations between Transition Metals
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.
Electronic structure calculations toward new potentially AChE inhibitors
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.
Gradient type optimization methods for electronic structure calculations
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...
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.
Considerations of beta and electron transport in internal dose calculations
International Nuclear Information System (INIS)
A computer program has been developed at Texas A ampersand M University to model the transport and energy deposition of electrons and photons for use in internal dose estimation. The code incorporates photon and electron transport subroutines with the geometry subroutine from ALGAM. A user code, called INDOSE, was used to provide estimates of the absorbed fraction of energy for selected target organs of a mathematically described human phantom. The INDOSE code is comprised of three primary sections: the MAIN program, AUSGAB, the scoring routine, and POSITIN, the geometry tracking routine. The geometry routine contains a mathematical representation of Reference Man. The total-body phantom consists of three principal sections and of three types of tissue: lung, skeletal tissue, and soft tissue. The skeletal system represents the total content of the intact skeleton and includes both bone and marrow. This material is considered to be distributed homogeneously throughout the phantom. In 1988, a research proposal was submitted to the Department of Energy (DOE) to continue the code development for use in internal dosimetry calculations, particularly those related to diagnostic nuclear medicine procedures. This document presents a progress report for the completion of tasks accomplished over the period of July 1989 through January 1990. 39 refs., 45 figs., 24 tabs
Electronic structure calculations on defects and impurities in semiconductors
International Nuclear Information System (INIS)
Self-consistent tight-binding methods are developed and used to investigate a number of defects in silicon and in four different lll-V compound semiconductors, GaP, GaAs, GaSb, and InP. The wave functions of defect states are calculated with the use of the 'largest weight method'. The hyperfine interaction parameters are in turn derived from the calculated wave functions of gap states. Substitutional phosphorus-vacancy (V-P), interstitial hydrogen-vacancy (V-H), and substitutional phosphorus-interstitial hydrogen-vacancy (V-H-P) complexes in silicon are studied in detail. We demonstrate that in the V-H and V-H-P complexes the electrical activity of the silicon dangling bonds are well passivated by phosphorus atoms at substitutional position through Coulomb attractions and by hydrogen atoms at bonding positions through strong orbital interactions, and all the remaining electrical activity in these complexes can be accounted for by those silicon dangling bonds which have neither been attached by hydrogen atoms nor replaced by phosphorus dangling bonds. In the V-P complexes, the phosphorus-dangling-bond states are found to interact with the silicon-dangling-bond states and, therefore, significant contributions from phosphorus dangling bonds to the electrically active gap states of these complexes are found. Detailed investigations on neutral and charged vacancies and divacancies in GaP, GaAs, GaSb, and InP are carried out. We find that with the Fermi level at an energy around the midpoint of the fundamental band gap, an isolated cation and an isolated anion vacancy in each of the four compound semiconductors have opposite charge states and may thus attract each other. We demonstrate that a divacancy in these compounds can have many charge states, and can introduce many energy levels into the fundamental band gap, revealing the complex nature of the defect. A simple one-electron molecular-orbital model accounting for the basic feature of the electronic structure of a
Large Scale Electronic Structure Calculations using Quantum Chemistry Methods
Scuseria, Gustavo E.
1998-03-01
This talk will address our recent efforts in developing fast, linear scaling electronic structure methods for large scale applications. Of special importance is our fast multipole method( M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271), 51 (1996). (FMM) for achieving linear scaling for the quantum Coulomb problem (GvFMM), the traditional bottleneck in quantum chemistry calculations based on Gaussian orbitals. Fast quadratures(R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257), 213 (1996). combined with methods that avoid the Hamiltonian diagonalization( J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106), 5569 (1997) have resulted in density functional theory (DFT) programs that can be applied to systems containing many hundreds of atoms and ---depending on computational resources or level of theory-- to many thousands of atoms.( A. D. Daniels, J. M. Millam and G. E. Scuseria, J. Chem. Phys. 107), 425 (1997). Three solutions for the diagonalization bottleneck will be analyzed and compared: a conjugate gradient density matrix search (CGDMS), a Hamiltonian polynomial expansion of the density matrix, and a pseudo-diagonalization method. Besides DFT, our near-field exchange method( J. C. Burant, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 105), 8969 (1996). for linear scaling Hartree-Fock calculations will be discussed. Based on these improved capabilities, we have also developed programs to obtain vibrational frequencies (via analytic energy second derivatives) and excitation energies (through time-dependent DFT) of large molecules like porphyn or C_70. Our GvFMM has been extended to periodic systems( K. N. Kudin and G. E. Scuseria, Chem. Phys. Lett., in press.) and progress towards a Gaussian-based DFT and HF program for polymers and solids will be reported. Last, we will discuss our progress on a Laplace-transformed \\cal O(N^2) second-order pertubation theory (MP2) method.
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.
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.
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
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
Considerations of beta and electron transport in internal dose calculations
Energy Technology Data Exchange (ETDEWEB)
Bolch, W.E.; Poston, J.W. Sr. (Texas A and M Univ., College Station, TX (USA). Dept. of Nuclear Engineering)
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 use, preliminary results are very encouraging and plans for further research are detailed within this document. 22 refs., 13 figs., 1 tab.
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.).
Cross sections for electron and photon processes required by electron-transport calculations
International Nuclear Information System (INIS)
Electron-transport calculations rely on a large collection of electron-atom and photon-atom cross-section data to represent the response characteristics of the target medium. These basic atomic-physics quantities, and certain qualities derived from them that are now commonly in use, are critically reviewed. Publications appearing after 1978 are not given consideration. Processes involving electron or photon energies less than 1 keV are ignored, while an attempt is made to exhaustively cover the remaining independent parameters and target possibilities. Cases for which data improvements can be made from existing information are identified. Ranges of parameters for which state-of-the-art data are not available are sought out, and recommendations for explicit measurements and/or calculations with presently available tools are presented. An attempt is made to identify the maturity of the atomic-physics data and to predict the possibilities for rapid changes in the quality of the data. Finally, weaknesses in the state-of-the-art atomic-physics data and in the conceptual usage of these data in the context of electron-transport theory are discussed. Brief attempts are made to weight the various aspects of these questions and to suggest possible remedies
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...
DFT study on the effect of exocyclic substituents on the proton affinity of 1-methylimidazole
Energy Technology Data Exchange (ETDEWEB)
Liu, Haining; Bara, Jason E.; Turner, C. Heath, E-mail: hturner@eng.ua.edu
2013-04-18
Highlights: • DFT calculations are used to predict the proton affinity of 1-methylimidazoles. • The electron-withdrawing groups dominate the predicted proton affinity. • The effects of multiple substituents on the proton affinity can be accurately predicted. • Large compound libraries can be screened for imidazoles with tailored reactivity. - Abstract: A deeper understanding of the acid/base properties of imidazole derivatives will aid the development of solvents, polymer membranes and other materials that can be used for CO{sub 2} capture and acid gas removal. In this study, we employ density functional theory calculations to investigate the effect of various electron-donating and electron-withdrawing groups on the proton affinity of 1-methylimidazole. We find that electron-donating groups are able to increase the proton affinity relative to 1-methylimidazole, i.e., making the molecule more basic. In contrast, electron-withdrawing groups cause a decrease of the proton affinity. When multiple substituents are present, their effects on the proton affinity were found to be additive. This finding offers a quick approach for predicting and targeting the proton affinities of this series of molecules, and we show the strong correlation between the calculated proton affinities and experimental pK{sub a} values.
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.
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.
Cavity dimensions calculation of a medical linear electron accelerator
International Nuclear Information System (INIS)
The main goal of this work is designing the cavity of an accelerator and performing its calculations. By choosing π/2 oscillation mode and using Super fish code, cavity dimensions for the desired parameters were calculated. The most important dimension for determining the resonance frequency is the radius of cylindrical cavity. The required precision for the cavity construction has been obtained by calculating the frequency variations versus the dimensions variation. Also, with the resulted electric field from Super fish code, its Fourier expansion, and considering the unidirectional components of the traveling waves, the major effect of one component in accelerating and its proper velocity have been demonstrated.
Quasiparticle GW calculations within the GPAW electronic structure code
DEFF Research Database (Denmark)
Hüser, Falco
The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...... 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...... respect to the system one wants to investigate by choosing a certain functional or by tuning parameters. A succesful alternative is the so-called GW approximation. It is mathematically precise and gives a physically well-founded description of the complicated electron interactions in terms of screening...
Automation calculating the reliability of the radio electronic facilities
Directory of Open Access Journals (Sweden)
A. V. Nikitchuk
2013-09-01
Full Text Available Introduction. Reliability analysis involves the development of appropriate computational models for each indicator reliability assessment and input parameters of the model in the form of reliability parameters of the system components to solve the final problem - estimates of output parameters of system reliability. Indicators of reliability of REF. For REF reliability are important (and sometimes crucial functional characteristics, so it is necessary to analyze the impact on them of destabilizing external factors - mechanical, temperature, humidity, ionizing radiation. Mathematical models of the reliability of REF. The value of the operational failure rate of most groups REF calculated by mathematical models. These indicators include: basic failure rate, the rate regime, the coefficients that take into account changes in operational failure rate depending on various factors. Calculation of reliability REF programmatically. With the automation of reliability RES may not only significantly reduce the cost of time searching for the required elements and parameters, but effectively, with high accuracy, to conduct themselves calculations. Conclusions. The software product allows you to switch from "manual" calculation reliability RECs, to a fully automated modeling components. The program is applicable for calculating the reliability and to find a more "sustainable" elements to increase the probability of failure-free operation.
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.
Calculating drain delay in high electron mobility transistors
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.
Calculation of electron scattering on atoms and ions
International Nuclear Information System (INIS)
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(11S,23.1S), He+(1s), Li(2s), O5+(2s) and Na(3s). 50 refs., 10 figs
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.
Preparation of mathematical model of electronic regulator to calculation researches
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.
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
Samanta, Pabitra Narayan; Das, Kalyan Kumar
2016-01-01
Inhibition activities of a series of 4-substituted-2,3,5,6-tetrafluorobenzenesulfonamides against the human carbonic anhydrase II (HCAII) enzyme have been explored by employing molecular docking and hybrid QM/MM methods. The docking protocol has been employed to assess the best pose of each ligand in the active site cavity of the enzyme, and probe the interactions with the amino acid residues. The docking calculations reveal that the inhibitor binds to the catalytic Zn(2+) site through the deprotonated sulfonamide nitrogen atom by making several hydrophobic and hydrogen bond interactions with the side chain residues depending on the substituted moiety. A cross-docking approach has been adopted prior to the hybrid QM/MM calculation to validate the docked poses. A correlation between the experimental dissociation constants and the docked free energies for the enzyme-inhibitor complexes has been established. Two-layered ONIOM calculations based on QM/MM approach have been performed to evaluate the binding efficacy of the inhibitors. The inhibitor potency has been predicted from the computed binding energies after taking into account of the electronic phenomena associated with enzyme-inhibitor interactions. Both the hybrid (B3LYP) and meta-hybrid (M06-2X) functionals are used for the description of the QM region. To improve the correlation between the experimental biological activity and the theoretical results, a three-layered ONIOM calculation has been carried out and verified for some of the selected inhibitors. The charge transfer stabilization energies are calculated via natural bond orbital analysis to recognize the donor-acceptor interaction in the binding pocket of the enzyme. The nature of binding between the inhibitors and HCAII active site is further analyzed from the electron density distribution maps. PMID:26619075
Electronic structure calculations on lithium battery electrolyte salts.
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
Electron slowing down in solid targets: Monte-Carlo calculations
International Nuclear Information System (INIS)
We have performed Monte-Carlo simulations of slow electrons impinging on semi-infinite aluminium and copper in the energy range 0.5-4 keV. We present results for the backscattering coefficients, mean penetration depths and stopping profiles. Our results for the backscattering coefficients agree well with the experimental data within the limits of the statistical accuracy. The slight discrepancy between simulated and experimental results regarding the mean penetration depth is discussed. (authors)
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.
Parquet decomposition calculations of the electronic self-energy
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.
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
R-matrix calculations for electron impact excitation
International Nuclear Information System (INIS)
The large number of high-resolution spectra routinely recorded in the astrophysical and fusion communities leads to the need for an extensive set of accurate baseline atomic data. The advantages of the intermediate-coupling frame transformation R-matrix method make it feasible to provide excitation data along iso-electronic sequences covering a substantial range of astrophysically important ions at the high level of accuracy afforded by the R-matrix method. This is one of the key goals of the UK Atomic Processes for Astrophysical Plasmas (APAP) network.
Unfolding method for first-principles LCAO electronic structure calculations
Lee, Chi-Cheng; Yamada-Takamura, Yukiko; Ozaki, Taisuke
2013-08-01
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally developed based on Wannier functions, to the linear combination of atomic orbitals (LCAO) method, and present a general formula to calculate the unfolded spectral weight. The LCAO basis set is ideal for the unfolding method because the basis functions allocated to each atomic species are invariant regardless of the existence of surface and impurity. The unfolded spectral weight is well defined by the property of the LCAO basis functions. In exchange for the property, the non-orthogonality of the LCAO basis functions has to be taken into account. We show how the non-orthogonality can be properly incorporated in the general formula. As an illustration of the method, we calculate the dispersive quantized spectral weight of a ZrB2 slab and show strong spectral broadening in the out-of-plane direction, demonstrating the usefulness of the unfolding method.
Unfolding method for first-principles LCAO electronic structure calculations
International Nuclear Information System (INIS)
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally developed based on Wannier functions, to the linear combination of atomic orbitals (LCAO) method, and present a general formula to calculate the unfolded spectral weight. The LCAO basis set is ideal for the unfolding method because the basis functions allocated to each atomic species are invariant regardless of the existence of surface and impurity. The unfolded spectral weight is well defined by the property of the LCAO basis functions. In exchange for the property, the non-orthogonality of the LCAO basis functions has to be taken into account. We show how the non-orthogonality can be properly incorporated in the general formula. As an illustration of the method, we calculate the dispersive quantized spectral weight of a ZrB2 slab and show strong spectral broadening in the out-of-plane direction, demonstrating the usefulness of the unfolding method. (paper)
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.
Sun, Haitao; Ryno, Sean; Zhong, Cheng; Ravva, Mahesh Kumar; Sun, Zhenrong; Körzdörfer, Thomas; Brédas, Jean-Luc
2016-06-14
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 nonempirical, 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. PMID:27183355
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.
Self-consistent cluster-embedding calculation method and the calculated electronic structure of NiO
International Nuclear Information System (INIS)
The self-consistent cluster-embedding method is discussed theoretically. A definition of the total energy for an embedded cluster has been introduced. The method has two advantages. (i) It can describe both localized and band properties, including their excitations. (ii) It can give a good description of the magnetic properties for both spin-ordered and spin-disordered states. The electronic structure of NiO is studied using a high-quality basis set to calculate the electronic structure of a small embedded cluster and an antiferromagnetic insulating ground state is obtained. The picture has both localized and band properties. A small energy gap separates the unoccupied and occupied nickel 3d orbitals which are well localized. Each 3d orbital is attached to a particular nickel ion. Below the 3d levels are two diffuse oxygen 2p bands, and above the 3d levels are oxygen 3s, nickel 4s, and oxygen 3p bands. Experimental data concerning photoemission and optical absorption can be interpreted naturally. The spin magnetic moment of the nickel ion is calculated correctly. The simulation of the spin-disordered state shows that NiO remains as an insulator in the paramagnetic state. The Neel temperature of NiO is calculated directly to give a reasonable result. The Hubbard U parameter for nickel 3d electrons is estimated. The calculation shows that the excited nickel 3d electrons are also well localized and the overlaps are less than 4.5%. We propose the following: The overlap of the excited 3d electrons is too small to form a metallic band, but the overlap is sufficient for the ''hole'' to migrate through the crystal. In this sense, NiO is a charge-transfer insulator with a gap of about 4 eV (mostly from oxygen to nickel)
Bardas, D.; Kellogg, E.; Murray, S.; Enck, R., Jr.
1978-01-01
A description is presented of the results of tests on an X-ray photomultiplier containing a negative electron affinity (NEA) photocathode. This device makes it possible to investigate the response of the NEA photocathode to X-rays of various energies. The obtained data provide a basis for the determination of the photoelectron yield and energy resolution of the considered photocathode as a function of energy in the range from 0.8 to 3 keV. The investigation demonstrates the feasibility of using an NEA III-V photocathode for the detection of soft X-rays.
Accelerating VASP electronic structure calculations using graphic processing units
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.
Calculations for electron-impact excitation and ionization of beryllium
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...
Adjoint affine fusion and tadpoles
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.
Adjoint affine fusion and tadpoles
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.
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
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......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...
Calculation of differential cross section for dielectronic recombination with one-electron uranium
International Nuclear Information System (INIS)
Calculation of the differential cross section for the dielectronic recombination with one-electron uranium within the framework of QED is presented. The contribution of the QED corrections and the interfernce of the photon multipoles is investigated
Energy Technology Data Exchange (ETDEWEB)
Larsen, Ross E.
2016-05-12
We introduce two simple tight-binding models, which we call fragment frontier orbital extrapolations (FFOE), to extrapolate important electronic properties to the polymer limit using electronic structure calculations on only a few small oligomers. In particular, we demonstrate by comparison to explicit density functional theory calculations that for long oligomers the energies of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and of the first electronic excited state are accurately described as a function of number of repeat units by a simple effective Hamiltonian parameterized from electronic structure calculations on monomers, dimers and, optionally, tetramers. For the alternating copolymer materials that currently comprise some of the most efficient polymer organic photovoltaic devices one can use these simple but rigorous models to extrapolate computed properties to the polymer limit based on calculations on a small number of low-molecular-weight oligomers.
Calculated Electronic and Related Properties of Wurtzite and Zinc Blende Gallium Nitride (GaN)
Diakité, Yacouba Issa; Traoré, Sibiry D.; Malozovsky, Yuriy; Khamala, Bethuel; Franklin, Lashounda; Bagayoko, Diola
2014-01-01
We report calculated, electronic and related properties of wurtzite and zinc blende gallium nitrides (w-GaN, zb-GaN). We employed a local density approximation (LDA) potential and the linear combination of atomic orbital (LCAO) formalism. The implementation of this formalism followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The calculated electronic and related properties, for both structures of GaN, are in good agreement with corresponding, e...
Ab Initio factorized LCAO calculation of the electronic structure of α-SiO2
International Nuclear Information System (INIS)
The authors report on the results of calculations of the electronic structure of α-quartz that were made using first principles, factorized linear combination of atomic orbitals method. Results were obtained for the primitive 9-atom, and orthorhombic 18- and 72-atom unit cells. Application of this method to the calculation of the electronic structure of the neutral oxygen vacancy in α-quartz is discussed and results obtained using a 72-atom unit cell are given
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
DEFF Research Database (Denmark)
Guglielmi, Michel; Johannesen, Hl
, Essex, Hertfordshire, Norfolk and Suffolk. Research found that there was a lack of identity or sense of belonging and nothing anchoring people to the region as a whole. Common affinity is somehow forced to the people of East England and thereby we came to the conclusion that a single landmark or a...... a sense of belonging to people sharing deterritorialized synchronic experiences. But at the same time, the immersion experience is highly low tech and desperately analog, mainly based on fabulation, cartoons, and mushrooms growing in local forests. It ultimately appeals to the experienced sense of...
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values
Energy Technology Data Exchange (ETDEWEB)
Schober, Christoph; Reuter, Karsten; Oberhofer, Harald, E-mail: harald.oberhofer@ch.tum.de [Chair for Theoretical Chemistry, Technische Universität München, Lichtenbergstr. 4, D-85747 Garching (Germany)
2016-02-07
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or “flavors” of the scheme which differ by the number of electrons in the calculation of the fragments and the construction of the Hamiltonian. In addition to two previously described variants based on neutral fragments, we present a third version taking a different route to the approximate diabatic state by explicitly considering charged fragments. In applying these FO-DFT flavors to the two molecular test sets HAB7 (electron transfer) and HAB11 (hole transfer), we find that our new scheme gives improved electronic couplings for HAB7 (−6.2% decrease in mean relative signed error) and greatly improved electronic couplings for HAB11 (−15.3% decrease in mean relative signed error). A systematic investigation of the influence of exact exchange on the electronic coupling values shows that the use of hybrid functionals in FO-DFT calculations improves the electronic couplings, giving values close to or even better than more sophisticated constrained DFT calculations. Comparing the accuracy and computational cost of each variant, we devise simple rules to choose the best possible flavor depending on the task. For accuracy, our new scheme with charged-fragment calculations performs best, while numerically more efficient at reasonable accuracy is the variant with neutral fragments.
Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values
International Nuclear Information System (INIS)
We present a critical analysis of the popular fragment-orbital density-functional theory (FO-DFT) scheme for the calculation of electronic coupling values. We discuss the characteristics of different possible formulations or “flavors” of the scheme which differ by the number of electrons in the calculation of the fragments and the construction of the Hamiltonian. In addition to two previously described variants based on neutral fragments, we present a third version taking a different route to the approximate diabatic state by explicitly considering charged fragments. In applying these FO-DFT flavors to the two molecular test sets HAB7 (electron transfer) and HAB11 (hole transfer), we find that our new scheme gives improved electronic couplings for HAB7 (−6.2% decrease in mean relative signed error) and greatly improved electronic couplings for HAB11 (−15.3% decrease in mean relative signed error). A systematic investigation of the influence of exact exchange on the electronic coupling values shows that the use of hybrid functionals in FO-DFT calculations improves the electronic couplings, giving values close to or even better than more sophisticated constrained DFT calculations. Comparing the accuracy and computational cost of each variant, we devise simple rules to choose the best possible flavor depending on the task. For accuracy, our new scheme with charged-fragment calculations performs best, while numerically more efficient at reasonable accuracy is the variant with neutral fragments
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)
Calculation of the valence electron structures of alloying cementite and its biphase interface
Institute of Scientific and Technical Information of China (English)
无
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.
International Nuclear Information System (INIS)
This report describes a computer program which is useful in transmission electron microscopy. The program is written in FORTRAN and calculates kinematical electron diffraction patterns in any zone axis from a given crystal structure. Quite large unit cells, containing up to 2250 atoms, can be handled by the program. The program runs on both the Helcules graphic card and the standard IBM CGA card
DEFF Research Database (Denmark)
Lu, Jing Tao; Christensen, Rasmus Bjerregaard; Foti, Giuseppe;
2014-01-01
We extend the simple and efficient lowest order expansion (LOE) for inelastic electron tunneling spectroscopy (IETS) to include variations in the electronic structure on the scale of the vibration energies. This enables first-principles calculations of IETS line shapes for molecular junctions clo...
Czech Academy of Sciences Publication Activity Database
Zelinka, Jiří; Oral, Martin; Radlička, Tomáš
2015-01-01
Roč. 21, S4 (2015), s. 246-251. ISSN 1431-9276 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : electron optical system * calculations of current density Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.877, year: 2014
Wave Optical Calculation of Probe Size in Low Energy Scanning Electron Microscope
Czech Academy of Sciences Publication Activity Database
Radlička, Tomáš
2015-01-01
Roč. 21, S4 (2015), s. 212-217. ISSN 1431-9276 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : scanning electron microscope * optical calculation Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.877, year: 2014
International Nuclear Information System (INIS)
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
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...
International Nuclear Information System (INIS)
Total cross sections and asymmetry parameters for electron-impact ionization of hydrogen at intermediate energies are calculated using a wavepacket propagation approach for all partial waves. The time-dependent Schroedinger equation is solved using a grid and a split-operator scheme adapted to the Coulomb potential. The results obtained are in very good agreement with those of experiment and other theoretical approaches, in particular the two-electron R-matrix propagator. (letter to the editor)
Ab initio calculations on collisions of low energy electrons with polyatomic molecules
International Nuclear Information System (INIS)
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
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.
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
Sharma, K.; Lahiri, S. C.
2011-09-01
1,3-Dinitrobenzene formed colored 1:1 complexes with aliphatic amines (chromogenic agents) like isopropylamine,ethylenediamine, tetraethylenepentamine and bis(3-aminopropyl)amine in DMSO having absorption maxima at 563 nm, 584 nm, 580.5 nm and 555 nm respectively. The complexes were stable for more than 24 h. The accurate association constants KAD and other thermodynamic parameters were determined with D and A usually in stoichiometric ratios. But in case of m-DNB and bis(3-aminopropyl)amine, the association constants KAD and the thermodynamic parameters were also determined using Benesi-Hildebrand equation to show the variations of KAD under different conditions. Δ G° values were found to be negative in all cases resulting from exothermic enthalpy changes and favourable entropy changes. The energies of transition for the CT complexes hνCT found experimentally were considerably different from the energies of transition (from HOMO of donor to LUMO of acceptor) calculated using AM1 but the differences were considerably reduced using DFT calculations. The vertical electron affinity of m-DNB was calculated using the method suggested by Mulliken. However, no FTIR measurements of the complexes could be made due to experimental limitations.
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)
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.
International Nuclear Information System (INIS)
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
Gaussian Affine Feature Detector
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...
Theoretical calculations of electron-impact and radiative processes in atoms
International Nuclear Information System (INIS)
Electron-impact and radiative processes in atoms are investigated with particular attention paid to the effects of electron correlations. Using the optical potential method, the cross section for the elastic scattering of electrons by the neutral argon atom is calculated from 0 to 300 eV. Corrections to the Hartree--Fock cross section are obtained from a many-particle perturbation expansion. The effects of electron correlations are found to be quite significant at low energy. The optical potential results are compared with a polarized orbital calculation, the Born approximation and experiment. The 2s and 2p excitation cross sections for electron scattering on hydrogen are calculated by two similar methods. The distorted wave method is applied and the effect of calculating the outgoing scattered electron in the potential of the initial or final state is investigated. The imaginary part of the optical potential is also calculated in lowest order by the use of many-body diagrams. The subshell photoionization cross sections in argon are calculated using the acceleration, length and velocity forms of the dipole operator. First order electron correlation corrections to the Hartree--Fock approximation are obtained through the use of many-body perturbation theory. Also investigated is the two photon ionization cross section for the neutral argon atom. A double perturbation expansion in the Coulomb correlations and the atom-radiation field interaction is made. Contributions from intermediate states are obtained by direct summation over Hartree--Fock bound and continuum single particle states. The effects of electron correlations and photon radiative corrections are investigated
Evaluation of a new commercial Monte Carlo dose calculation algorithm for electron beams
International Nuclear Information System (INIS)
Purpose: In this report the authors present the validation of a Monte Carlo dose calculation algorithm (XiO EMC from Elekta Software) for electron beams. Methods: Calculated and measured dose distributions were compared for homogeneous water phantoms and for a 3D heterogeneous phantom meant to approximate the geometry of a trachea and spine. Comparisons of measurements and calculated data were performed using 2D and 3D gamma index dose comparison metrics. Results: Measured outputs agree with calculated values within estimated uncertainties for standard and extended SSDs for open applicators, and for cutouts, with the exception of the 17 MeV electron beam at extended SSD for cutout sizes smaller than 5 × 5 cm2. Good agreement was obtained between calculated and experimental depth dose curves and dose profiles (minimum number of measurements that pass a 2%/2 mm agreement 2D gamma index criteria for any applicator or energy was 97%). Dose calculations in a heterogeneous phantom agree with radiochromic film measurements (>98% of pixels pass a 3 dimensional 3%/2 mm γ-criteria) provided that the steep dose gradient in the depth direction is considered. Conclusions: Clinically acceptable agreement (at the 2%/2 mm level) between the measurements and calculated data for measurements in water are obtained for this dose calculation algorithm. Radiochromic film is a useful tool to evaluate the accuracy of electron MC treatment planning systems in heterogeneous media
Few-electron correlated calculations of strong-field ionization of molecules
International Nuclear Information System (INIS)
Full text: The rapid development of ultrashort XUV pulses and fully controlled femtosecond laser pulses has provided us with tools for observations on the attosecond time scale. The natural domain for time-resolved measurements lies where so many stationary states are involved that an interpretation of the dynamics in terms of transitions between stationary states is meaningless or not feasible in practice. We have developed the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) method for the numerical solution of the time-dependent Schroedinger equation, which simultaneously can account for strong, non-perturbative field effects and electron correlation. In its current implementation the method allows to calculate electronic dynamics in presence of up to 8 active electrons. Electron spectra for single ionization can be calculated for the ground and excited ionic channels. The approach will be briefly described and applications to the strong field ionization and 'electron re-scattering imaging' of molecules will be given. (author)
Methods, algorithms and computer codes for calculation of electron-impact excitation parameters
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...
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.
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
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.
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
Electron transport calculations with Wannier functions in van der Waals heterostructures
Dong, Wushi; Lopez-Bezanilla, Alejandro; Littlewood, Peter; Andreas Roelofs'group at Argonne National Lab Collaboration
The vertical stacking of 2D materials forming van der Waals heterostructures (vdWHs) exhibits a wide range of interesting properties. A combined approach based on the Green's function formalism and a mean-field description of the electronic structure is used to calculate vertical electron transport in vdWHs. Tight-binding parameters obtained from Maximally Localized Wannier Functions enable us to model quantum electron transport at low computational costs. Our analysis of electron transport efficiencies provides the foundation and motivation for experimental works.
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.
International Nuclear Information System (INIS)
Collisional ionization of selectively excited helium atoms in the intermediate Rydberg states n1P (n = 14, 15, or 16) is studied in a crossed beam machine. An important He+ ion signal is detected for two types of target: (1) polar molecules (NH3, SO2, C3H60) where MJ + He(n1p) yields M(J') + He + e-; and (2) molecules with great electronic affinity (SF6, NO2) where M + He(n1P) yields M- + He+. For each of these processes, the variation of the collision as a function of kinetic energy, and the absolute value of the ionization cross section in the thermal domain (200 to 500 MeV) are measured. The results cannot be interpreted with the free electron model, which reduces the interactions in the process studied to only the Rydberg electron-molecule interaction, which is treated by bipolar Born approximation. This model predicts: no ionization of Rydberg atoms near n=14 for system (1), whereas large cross sections, attributed to molecular relaxation transitions of several quanta of rotational energy are measured; and a v-1r velocity dependence of the cross section, whereas different behavior is observed experimentally (for (1) a v-2r monotone decrease, for (2) a curve showing a maximum)
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
Output calculation of electron therapy at extended SSD using an improved LBR method
International Nuclear Information System (INIS)
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 cm3 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 (SSDeff) 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 [σR(z)] was calculated. Taking the cutout size dependence of σR(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 SSDeff 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 calculate the output factor of
Atomic and Electronic Structures of C_60+BN Nanopeapods from ab initio Pseudopotential Calculations
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.
Monte Carlo calculations of the behavior of 300 keV electrons from accelerators
International Nuclear Information System (INIS)
A Monte Carlo method for the passage of electrons based on a single-scattering model has been developed. A code constructed is operable on personal computers, and has been applied to analyze electron behavior in a layered system consisting of Ti (an accelerator window), air, CTA and backing material irradiated by 300 keV electrons, in the static and dynamic irradiation. The energy spectra and the angular distributions of electrons at the CTA surface as well as depth distributions of energy deposition in the CTA layer of 114 μm thickness placed on various backing materials have been obtained. The backscattering coefficients for various backing materials have been calculated. These results indicate that the characteristics of the electrons at the forward surface of CTA in the dynamic irradiation are similar to those of the electrons diffusely incident on the backing material. Some of the results are in good agreement with our experiments. (author)
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%.
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
Calculational methods for estimating skin dose from electrons in Co-60 gamma-ray beams
International Nuclear Information System (INIS)
Several methods have been employed to calculate the relative contribution to skin dose due to scattered electrons in Co-60 γ-ray beams. Either the Klein--Nishina differential scattering probability is employed to determine the number and initial energy of electrons scattered into the direction of a detector, or a Gaussian approximation is used to specify the surface distribution of initial pencil electron beams created by parallel or diverging photon fields. Results of these calculations are compared with experimental data. In addition, that fraction of relative surface dose resulting from photon interactions in air alone is estimated and compared with data extrapolated from measurements at large source--surface distance (SSD). The contribution to surface dose from electrons generated in air is 50% or more of the total skin dose for SSDs greater than 80 cm
Comparison of three methods for calculation of electron transfer probability in H+ + Ne
International Nuclear Information System (INIS)
We have developed a theoretical model of ion-atom collisions where we described electron dynamics by the time-dependent density-functional theory (TDDFT) and the ion dynamics by classical mechanics through the Ehrenfest method. We have compared three methods to calculate the probability of electron transfer during H+ + Ne collision. By discussing these issues we shall be able to understand how these methods work, what their limitations are and whether they admit of any improvements. -- Highlights: ► We have developed a theoretical model of ion-atom collisions based on TDDFT. ► We have compared three methods to calculate the probability of electron transfer in H+ + Ne. ► Electron transfer cross sections showed a good agreement with available experimental data.
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.
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 variou...... both the DIET and DIMET regimes 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....
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
The Skyrme-TQRPA calculations of electron capture on hot nuclei in pre-supernova environment
Dzhioev, Alan A; Stoyanov, Ch
2016-01-01
We combine the thermal QRPA approach with the Skyrme energy density functional theory (Skyrme-TQRPA) for modelling the process of electron capture on nuclei in supernova environment. For a sample nucleus, $^{56}$Fe, the Skyrme-TQRPA approach is applied to analyze thermal effects on the strength function of GT$_+$ transitions which dominate electron capture at $E_e\\le 30$~MeV. Several Skyrme interactions are used in order to verify the sensitivity of the obtained results to the Skyrme force parameters. Finite-temperature cross sections are calculated and the results are compared with those of the other model calculations.
Calculation of electronic structure of YBa2Cu3O7-δ in LCAO MO approximation
International Nuclear Information System (INIS)
On the basis of calculation by CNDO methods study of copper oxidation degree and valence, oxygen bond character, instability of charge states, their causes is carried out. An attempt of studying electron state density in YBa2Cu3O7-δ compound and also electron behaviour near Fermi surface depending on oxygen and copper atoms state is made using cluster calculations. It is supposed that at 0.5 2Cu3O7-δ copper atoms are in a state close to 3d10 state, therewith oxygen atoms are in a state close to 0-1 one
Calculation of electron transfer in ruthenium-modified derivatives of cytochrome b562
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.
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
2007-01-01
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...
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.)
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....
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...
Landreman, Matt; Stahl, Adam; Fülöp, Tünde
2013-01-01
Synchrotron emission from runaway electrons may be used to diagnose plasma conditions during a tokamak disruption, but solving this inverse problem requires rapid simulation of the electron distribution function and associated synchrotron emission as a function of plasma parameters. Here we detail a framework for this forward calculation, beginning with an efficient numerical method for solving the Fokker-Planck equation in the presence of an electric field of arbitrary strength. The approach...
International Nuclear Information System (INIS)
The recoil proton polarization for the quasielastic electron-proton scattering is represented as a contraction of the electron structure and the hard part of the polarization dependent contribution into cross-section. The calculation of the hard part with first order radiative correction is performed. The obtained representation includes the leading radiative corrections in all orders of perturbation theory and the main part of the second order next-to-leading ones
A Study of Carbon Footprint Calculation of Home Electronics Based on Life Cycle Assessment
Yu Liu; Xiaoyong Pan; Zhihong Zhuang; Ling Peng; Dong Li
2013-01-01
Since, the world climate conference in Copenhagen 2009, low carbon has become the mainstream of the society. Low carbon gets trendy in the area of home electronics and the carbon emission calculation and evaluation draws attention from the home electronics enterprises that have already accumulated some knowledge on this issue. In this study, the carbon emission is assessed from the view of life cycle, consisting of both the direct emission and the indirect ...
Calculation of electron-impact excitation and ionization of atoms and ions
International Nuclear Information System (INIS)
This paper reviews applications of the convergent close-coupling (CCC) method concentrating on spin-dependent electron-impact total ionization cross sections. The results for the electron-impact total ionization cross sections and the associated spin asymmetries of H, Li, O5+, Na and He(23S) are reviewed, with new calculations being presented for the K target. 47 refs., 7 figs
International Nuclear Information System (INIS)
The structural, electronic and magnetic properties of free standing Au-Pd bimetallic atomic chain is studied using ab-initio method. It is found that electronic and magnetic properties of chains depend on position of atoms and number of atoms. Spin polarization factor for different atomic configuration of atomic chain is calculated predicting a half metallic behavior. It suggests a total spin polarised transport in these chains
Phenomenological Rashba model for calculating the electron energy spectrum on a cylinder
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.
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
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.
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.
International Nuclear Information System (INIS)
The purpose of this study is to perform a clinical evaluation of the first commercial (MDS Nordion, now Nucletron) treatment planning system for electron beams incorporating Monte Carlo dose calculation module. This software implements Kawrakow's VMC++ voxel-based Monte Carlo calculation algorithm. The accuracy of the dose distribution calculations is evaluated by direct comparisons with extensive sets of measured data in homogeneous and heterogeneous phantoms at different source-to-surface distances (SSDs) and gantry angles. We also verify the accuracy of the Monte Carlo module for monitor unit calculations in comparison with independent hand calculations for homogeneous water phantom at two different SSDs. All electron beams in the range 6-20 MeV are from a Siemens KD-2 linear accelerator. We used 10 000 or 50 000 histories/cm2 in our Monte Carlo calculations, which led to about 2.5% and 1% relative standard error of the mean of the calculated dose. The dose calculation time depends on the number of histories, the number of voxels used to map the patient anatomy, the field size, and the beam energy. The typical run time of the Monte Carlo calculations (10 000 histories/cm2) is 1.02 min on a 2.2 GHz Pentium 4 Xeon computer for a 9 MeV beam, 10x10 cm2 field size, incident on the phantom 15x15x10 cm3 consisting of 31 CT slices and voxels size of 3x3x3 mm3 (total of 486 720 voxels). We find good agreement (discrepancies smaller than 5%) for most of the tested dose distributions. We also find excellent agreement (discrepancies of 2.5% or less) for the monitor unit calculations relative to the independent manual calculations. The accuracy of monitor unit calculations does not depend on the SSD used, which allows the use of one virtual machine for each beam energy for all arbitrary SSDs. In some cases the test results are found to be sensitive to the voxel size applied such that bigger systematic errors (>5%) occur when large voxel sizes interfere with the extensions of
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)
Electron-phonon superconductivity in non-centrosymmetric LaNiC$_2$: first principles calculations
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...
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.
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.
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 ...
SU-E-T-601: Output Factor Calculation of Irregular Shape Electron Cutout at Extended SSD
International Nuclear Information System (INIS)
Purpose: To calculate the output factor of irregular shape electron beam at extended SSD using modified lateral build-up-ratio method. Methods: Circular cutouts from 2.0cm diameter to maximum possible sizes were prepared for applicator cone size of 15×15cm. In addition, different irregular cutouts were prepared. Percentage depth dose (PDD) curves were measured for each cutout using 6, 9, 12 and 16-MeV at the standard SSD of 100cm. The scanning was done using Multidata system and Scanditronix diodes on 2100SC Varian LINAC. In addition, for each cutout and electron beam energy doses were measured at SSD values of 100, 105, 110, 115cm using EDR2 films and diodes. Results: The measured PDD were normalized to the depth of 1.0mm. The lateral build-up-ratio (LBR) and the lateral scatter parameter (sigma) were calculated for each circular cutout using the open 15X15-cm2 field as the reference field. Taking the linear increase of sigma with cutout size into account, PDD of the irregular cutouts were calculated at 100 cm SSD. Furthermore, using the dose measured at different SSDs, the effective SSD value for each circular cutout and electron beam energy was determined. Employing the LBR and the effective-SSD values of the circular cutouts along with the calculated PDD of the irregular cutouts, the output factors of the irregular cutout at different extended SSD values were calculated. Finally, the calculated output factors were compared with the measured values. Conclusion: In this research, it is shown that output factor of irregular shape electron beam at extended SSD can be determined by using the LBR and the effective SSD values of circular cutouts. The percentage difference of the calculated output factor from the measured output factor for irregular cutouts at extended SSD were within 3.0%
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
Ab initio calculations of two-electron emission by attosecond pulses
International Nuclear Information System (INIS)
Recent experimental developments of high-intensity, short-pulse XUV light sources are enhancing our ability to study electron-electron correlations. We perform time-dependent calculations to investigate the so-called 'sequential' regime (hω > 54.4 eV) in the two-photon double ionization of helium. We show that attosecond pulses allow to not only probe but also to induce angular and energy correlations of the emitted electrons. Electron correlation induced by the time correlation between emission events manifests itself in the angular distribution of the ejected electrons. The final momentum distribution reveals regions dominated by the Wannier ridge break-up scenario and by post-collision interaction. In addition, we find evidence for an interference between direct (nonsequential) and indirect (sequential) double photo-ionization with intermediate shake-up states, the strength of which is controlled by the pulse duration.
Calculation of thermal conductivity coefficients of electrons in magnetized dense matter
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...
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).
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.
Raystation Monte Carlo application: evaluation of electron calculations with entry obliquity.
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
Calculation of differential cross section for dielectronic recombination with two-electron uranium
Lyashchenko, Konstantin N.; Andreev, Oleg Yu.
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.
Sverdlov, Viktor A.; Kinkhabwala, Yusuf A.; Korotkov, Alexander N.
2005-01-01
This write-up describes an efficient numerical method for the Monte Carlo calculation of the spectral density of current in the multi-junction single-electron devices and hopping structures. In future we plan to expand this write-up into a full-size paper.
GPAW - massively parallel electronic structure calculations with Python-based software
DEFF Research Database (Denmark)
Enkovaara, Jussi; Romero, Nichols A.; Shende, Sameer;
2011-01-01
Electronic structure calculations are a widely used tool in materials science and large consumer of supercomputing resources. Traditionally, the software packages for these kind of simulations have been implemented in compiled languages, where Fortran in its different versions has been the most...
International Nuclear Information System (INIS)
A variational procedure is applied to a linearized Boltzmann equation to calculate electric conductivity, thermal conductivity and Seebeck coefficient. Interaction of electrons with vacancies and impurities as well as with magnetic ions and phonons are taken into consideration. As an example these three transport coefficients are evaluated for GdAl2 in the temperature range 0-300 0K. (G.Q.)
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
International Nuclear Information System (INIS)
We present a time-dependent method for calculating the energy-dependent atomic dipole phase that an electron acquires when it is ionized by the absorption of a single ultraviolet photon. Our approach exactly mirrors the method used to experimentally characterize a train of attosecond pulses. In both methods the total electron phase is measured (calculated) via a two-photon interference involving the absorption or emission of an additional infrared photon in the continuum. In our calculation we use a perfect (zero spectral phase) light field and so extract the atomic dipole phase directly from the electron wave packet. We calculate the atomic phase for argon, neon, and helium at low infrared intensities and compare them to previous perturbative calculations. At moderate infrared probe intensities, we find that that the dipole phase can still be reliably determined using two-photon interference, even when higher-order processes are non-negligible. We also show that a continuum structure, in this case a Cooper minimum in argon, significantly affects the probability for infrared absorption and emission over a range of energies around the minimum, even at low infrared intensities. We conclude that well-characterized attosecond pulse trains can be used to examine continuum structures in atoms and molecules
Ab-Initio Calculations of Electronic Properties of InP and GaP
Malozovsky, Y.; Franklin, L.; Ekuma, E. C.; Zhao, G. L.; Bagayoko, D.
2013-06-01
We present results from ab-initio, self-consistent local density approximation (LDA) calculations of electronic and related properties of zinc blende indium phosphide (InP) and gallium phosphide (GaP). We employed a LDA potential and implemented the linear combination of atomic orbitals (LCAO) formalism. This implementation followed the Bagayoko, Zhao and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). This method searches for the optimal basis set that yields the minima of the occupied energies. This search entails increases of the size of the basis set and the related modifications of angular symmetry and of radial orbitals. Our calculated, direct band gap of 1.398 eV (1.40 eV), at the Γ point, is in excellent agreement with experimental values, for InP, and our preliminary result for the indirect gap of GaP is 2.135 eV, from the Γ to X high symmetry points. We have also calculated electron and hole effective masses for both InP and GaP. These calculated properties also agree with experimental findings. We conclude that the BZW-EF method could be employed in calculations of electronic properties of high-Tc superconducting materials to explain their complex properties.
Theoretical study of the electronic structure with dipole moment calculations of barium monofluoride
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.
Cross section calculation for electron impact ionization and elastic scattering from cisplatin
International Nuclear Information System (INIS)
One of the drugs which is typically used in chemotherapy is cisplatin (H6N2Cl2Pt). Chemotherapy is often successfully connected with the ionizing radiation treatment. Our work deals with the elastic electron scattering and electron impact ionization of cisplatin molecule. Total cross section for single electron-impact ionization of cisplatin molecule has been calculated with the binary-encounter-Bethe (BEB) model from the ionization threshold up to 5 keV. To obtain input data for the BEB calculations, geometric and electronic structures of the cisplatin have been studied with quantum chemical methods. Elastic cross section for electron collisions with cisplatin have also been evaluated using independent atom method with static-polarization model potential for incident energies ranging from 50 to 3000 eV. The obtained geometric structure of cisplatin is compared with available experimental and theoretical data. Calculated cross sections have been compared with related cross sections for selected purine and pyrimidine bases, they appear to be similar in values
Electronic Structure of KFe2Se2 from First-Principles Calculations
International Nuclear Information System (INIS)
Electronic structures and magnetic properties for iron-selenide KFe2Se2 are studied by first-principles calculations. The ground state is collinear antiferromagnetic with calculated 2.26μB magnetic moment on Fe atoms; and the J1 and J2 coupling strengths are calculated to be 0.038eV and 0.029eV. The states around EF are dominated by the Fe 3d orbitals which hybridize noticeably to the Se 4p orbitals. While the band structure of KFe2Se2 is similar to a heavily electron-doped BaFe2AS2 or FeSe system, the Fermi surface of KFe2Se2 is much closer to the FeSe system since the electron sheets around M are symmetric with respect to x—y exchange. These features, as well as the absence of Fermi surface nesting, suggest that the parent KFe2Se2 could be regarded as an electron doped FeSe system with possible local moment magnetism. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
A fast high-order method to calculate wakefield forces in an electron beam
Energy Technology Data Exchange (ETDEWEB)
Qiang, Ji; Mitchell, Chad; Ryne, Robert D.
2012-03-22
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(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 force. I. INTRODUCTION
Electronic structure calculations for Zn S xSe1-x
International Nuclear Information System (INIS)
Energy band gaps and electron effective mass as well as their composition dependence are the most critical parameters for band structure calculations of semiconductor alloys. Therefore, an accurate knowledge of these parameters is very important. Unfortunately, there is a limited experimental and theoretical information in the literature regarding the electronic band parameters for zinc blende Zn S xSe1-x. This has incited US to carry out such calculations. For this purpose, we have used the empirical pseudo potential method within the Virtual Crystal Approximation and the effect of compositional disorder is treated as an effective potential. The band gap variation versus sulfur concentration x shows two different behaviors: clear diminution of gap energy for low concentrations, and quasi-linear behavior with a small bowing for large values of x. Furthermore, the calculated effective mass shows that the disorder is not only compositional but also structural
A fast high-order method to calculate wakefields in an electron beam
Qiang, Ji; Mitchell, Chad; Ryne, Robert D.
2012-08-01
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(N log(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.
Calculating the angular standard deviation of electron beams using Fermi-Eyges theory
International Nuclear Information System (INIS)
Knowledge of the angular distribution of an electron beam at the applicator face is a necessary parameter in defining a beam when the Hogstrom pencil beam method of dose calculation is used. The angular spread can be found experimentally using penumbra widths measured at various distances from the applicator face. Using knowledge of the geometry and composition of the scattering foils of the linear accelerator, the angular standard deviation was calculated theoretically using Fermi-Eyges theory. The obtained angular spread values agree with experimentally derived values to within experimental error for electron energies from 6 to 21 MeV. The Fermi-Eyges calculation is fast, and can be used as a quick check to validate experimental angular spread values. (author)
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.
Minimal parameter implicit solvent model for ab initio electronic structure calculations
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.
A fast high-order method to calculate wakefield forces in an electron beam
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.
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.
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,...
Ab initio Calculations of Electronic Fingerprints of DNA bases on Graphene
Ahmed, Towfiq; Rehr, John J.; Kilina, Svetlana; Das, Tanmoy; Haraldsen, Jason T.; Balatsky, Alexander V.
2012-02-01
We have carried out first principles DFT calculations of the electronic local density of states (LDOS) of DNA nucleotide bases (A,C,G,T) adsorbed on graphene using LDA with ultra-soft pseudo-potentials. We have also calculated the longitudinal transmission currents T(E) through graphene nano-pores as an individual DNA base passes through it, using a non-equilibrium Green's function (NEGF) formalism. We observe several dominant base-dependent features in the LDOS and T(E) in an energy range within a few eV of the Fermi level. These features can serve as electronic fingerprints for the identification of individual bases from dI/dV measurements in scanning tunneling spectroscopy (STS) and nano-pore experiments. Thus these electronic signatures can provide an alternative approach to DNA sequencing.
Electronic properties of tantalum pentoxide polymorphs from first-principles calculations
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.
Ab-initio calculations on two-electron ions in strongly coupled plasma environment
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...
Electronic properties of tantalum pentoxide polymorphs from first-principles calculations
International Nuclear Information System (INIS)
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
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
Density functional calculation of the structural and electronic properties of germanium quantum dots
International Nuclear Information System (INIS)
We apply first principles density functional computational methods to study the structures, densities of states (DOS), and higher occupied molecular orbital (HOMO) – lowest unoccupied molecular orbital (LUMO) gaps of selected free-standing Ge semiconductor quantum dots up to 1.8nm. Our calculations are performed using numerical atomic orbital approach where linear combination of atomic orbital was applied. The surfaces of the quantum dots was passivized by hydrogen atoms. We find that surface passivation does affect the electronic properties associated with the changes of surface state, electron localization, and the energy gaps of germanium nanocrystals as well as the confinement of electrons inside the quantum dots (QDs). Our study shows that the energy gaps of germanium quantum dots decreases with the increasing dot diameter. The size-dependent variations of the computed HOMO-LUMO gaps in our quantum dots model were found to be consistent with the effects of quantum confinement reported in others theoretical and experimental calculation
First principles electron-correlated calculations of optical absorption in magnesium clusters
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 ...
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
International Nuclear Information System (INIS)
Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energy and a term proportional to the total orbital moment, Lz2. The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. copyright 1997 The American Physical Society
Directory of Open Access Journals (Sweden)
A Parvazian
2010-12-01
Full Text Available Fast ignition is a new method for inertial confinement fusion (ICF in which the compression and ignition steps are separated. In the first stage, fuel is compressed by laser or ion beams. In the second phase, relativistic electrons are generated by pettawat laser in the fuel. Also, in the second phase 5-35 MeV protons can be generated in the fuel. Electrons or protons can penetrate in to the ultra-dense fuel and deposit their energy in the fuel . More recently, cylindrical rather than spherical fuel chambers with magnetic control in the plasma domain have been also considered. This is called magnetized target fusion (MTF. Magnetic field has effects on relativistic electrons energy deposition rate in fuel. In this work, fast ignition method in cylindrical fuel chambers is investigated and transportation of the relativistic electrons and protons is calculated using MCNPX and FLUKA codes with 0. 25 and 0. 5 tesla magnetic field in single and dual hot spot. Furthermore, the transfer rate of relativistic electrons and high energy protons to the fuel and fusion gain are calculated. The results show that the presence of external magnetic field guarantees higher fusion gain, and relativistic electrons are much more appropriate objects for ignition. MTF in dual hot spot can be considered as an appropriate substitution for the current ICF techniques.
Gaussian Affine Feature Detector
Xu, Xiaopeng
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 achieves or outperforms existing approaches in term of accuracy, speed and stability. The method can detect small, long or thin objects precisely, and works well under general conditions, such as for low contrast, blurred or noisy images.
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.
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...
Full potential calculation of structural, electronic and optical properties of KMgF3
International Nuclear Information System (INIS)
A theoretical study of the structural, electronic and optical properties of KMgF3 is presented using the full-potential linearized augmented plane wave method (FP-LAPW). In this approach, the local density approximation was used for the exchange-correlation potentials. First, we present the main features of the structural and electronic properties of this compound, where the electronic band structure shows that the fundamental energy gap is indirect. The contribution of the different bands was analysed from the total and partial density of states curves. The different interband transitions have been determined from the imaginary part of the dielectric function. The results are compared with previous calculations and with experimental measurements. The present work also deals with the behaviour of electronic properties, namely, the energy band gaps, and the valence bandwidth of KMgF3 subject of hydrostatic pressures up to 30 GPa
Calculation of inelastic electron-nucleus scattering form factors of 29Si
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).
Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping
2015-11-01
Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).
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.
Electronic structure of KFe2Se2 from first-principles calculations
International Nuclear Information System (INIS)
Electronic structures and magnetic properties for iron-selenide KFe2Se2 are studied by first-principles calculations. The ground state is collinear antiferromagnetic with calculated 2.26μB magnetic moment on Fe atoms; and the J1 and J2 coupling strengths are calculated to be 0.038 eV and 0.029 eV. The states around EF are dominated by the Fe 3d orbitals which hybridize noticeably to the Se 4p orbitals. While the band structure of KFe2Se2 is similar to a heavily electron-doped BaFe2AS2 or FeSe system, the Fermi surface of KFe2Se2 is much closer to the FeSe system since the electron sheets around M are symmetric with respect to x-y exchange. These features, as well as the absence of Fermi surface nesting, suggest that the parent KFe2Se2 could be regarded as an electron doped FeSe system with possible local moment magnetism. (authors)
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.
Evaluation of an electron Monte Carlo dose calculation algorithm for treatment planning.
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
Energy Technology Data Exchange (ETDEWEB)
Wills, John M [Los Alamos National Laboratory; Mattsson, Ann E [Sandia National Laboratories
2012-06-06
Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.
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
Ab initio calculation of the electronic absorption spectrum of liquid water
Energy Technology Data Exchange (ETDEWEB)
Martiniano, Hugo F. M. C.; Galamba, Nuno [Grupo de Física Matemática da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal); Cabral, Benedito J. Costa, E-mail: ben@cii.fc.ul.pt [Grupo de Física Matemática da Universidade de Lisboa, Av. Professor Gama Pinto 2, 1649-003 Lisboa (Portugal); Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa (Portugal); Instituto de Física da Universidade de São Paulo, CP 66318, 05314-970 São Paulo, SP (Brazil)
2014-04-28
The electronic absorption spectrum of liquid water was investigated by coupling a one-body energy decomposition scheme to configurations generated by classical and Born-Oppenheimer Molecular Dynamics (BOMD). A Frenkel exciton Hamiltonian formalism was adopted and the excitation energies in the liquid phase were calculated with the equation of motion coupled cluster with single and double excitations method. Molecular dynamics configurations were generated by different approaches. Classical MD were carried out with the TIP4P-Ew and AMOEBA force fields. The BLYP and BLYP-D3 exchange-correlation functionals were used in BOMD. Theoretical and experimental results for the electronic absorption spectrum of liquid water are in good agreement. Emphasis is placed on the relationship between the structure of liquid water predicted by the different models and the electronic absorption spectrum. The theoretical gas to liquid phase blue-shift of the peak positions of the electronic absorption spectrum is in good agreement with experiment. The overall shift is determined by a competition between the O–H stretching of the water monomer in liquid water that leads to a red-shift and polarization effects that induce a blue-shift. The results illustrate the importance of coupling many-body energy decomposition schemes to molecular dynamics configurations to carry out ab initio calculations of the electronic properties in liquid phase.
Ab initio calculation of the electronic absorption spectrum of liquid water
Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa
2014-04-01
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.
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).
DEFF Research Database (Denmark)
Strange, M.; Rostgaard, Carsten; Hakkinen, H.;
2011-01-01
suggest that more complex gold-thiolate structures where the thiolate anchors are chemically passivated by Au adatoms are responsible for the measured conductance. Analysis of the energy level alignment obtained with DFT, Hartree-Fock, and GW reveals the importance of self-interaction corrections......The electronic conductance of a benzene molecule connected to gold electrodes via thiol, thiolate, or amino anchoring groups is calculated using nonequilibrium Green functions in combination with the fully self-consistent GW approximation for exchange and correlation. The calculated conductance of...
First-principle calculation of GaAs electronic structure by doping with Mn and P
International Nuclear Information System (INIS)
The geometry structure of Mn, P doped 64-atom supercell of GaAs (Ga1-xMnxAs1-yPy) was optimized and studied by the self-consistent full-potential linearized augmented plane wave method (FPLAPW) based on the density functional theory (DFT). Cell parameters of both doped and undoped were calculated theoretically. Band structure, binding energies, partial density of states, mulliken charges, and electron density different of doped GaAs crystals were calculated and analyzed in detail. The results revealed that the both doped compounds are true half-metallic ferromagnets and the near distance doped one is a stable ground state.
Dai, Peng; Jiang, Nan; Tan, Ren-Xiang
2016-01-01
Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states. PMID:26880597
Structural, Elastic, and Electronic Properties of ReB2: A First-Principles Calculation
Directory of Open Access Journals (Sweden)
Run Long
2008-02-01
Full Text Available The structural, elastic, and electronic properties of the hard material ReB2 have been investigated by means of density functional theory. The calculated equilibrium structural parameters of ReB2 are in agreement with the experimental results. Our result of bulk modulus shows that it is a low compressible material. Furthermore, the elastic anisotropy is discussed by investigating the elastic stiffness constants. The charge density and the electronic properties indicate that the covalent bonding of Re-B and B-B plays an important role in formation of a hard material. The good metallicity and hardness of ReB2 might serve as hard conductors.
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
Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity
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.
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.
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....
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.
First-principle calculations of electronic and positronic properties of AlGaAs{sub 2}
Energy Technology Data Exchange (ETDEWEB)
Laref, S. [Computational Materials Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, Sidi Bel Abbes 22000 (Algeria)]. E-mail: laref_s@yahoo.fr; Mecabih, S. [Computational Materials Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, Sidi Bel Abbes 22000 (Algeria); Abbar, B. [Computational Materials Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, Sidi Bel Abbes 22000 (Algeria); Bouhafs, B. [Computational Materials Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, Sidi Bel Abbes 22000 (Algeria); Laref, A. [Computational Materials Science Laboratory, Physics Department, University of Sidi-Bel-Abbes, Sidi Bel Abbes 22000 (Algeria)
2007-06-15
A theoretical study of the electron and positron band structures of the tetragonal alloy AlGaAs{sub 2} is presented using the full potential linearized augmented plane wave method (FPLAPW) method. For treating the correlation term, we have chosen the local density approximation (LDA). The total-energy approach is used to determine the c/a ratio and the equilibrium volume. The structural results are compared with other theoretical calculations and with available experimental data. The electron and positron charge densities are computed as a function of position in the unit cell. The detailed plots of the distributions are along the <111> direction. The calculated results of the positron charge density reflect the high insight for annihilation effect.
First-principle calculations of electronic and positronic properties of AlGaAs2
International Nuclear Information System (INIS)
A theoretical study of the electron and positron band structures of the tetragonal alloy AlGaAs2 is presented using the full potential linearized augmented plane wave method (FPLAPW) method. For treating the correlation term, we have chosen the local density approximation (LDA). The total-energy approach is used to determine the c/a ratio and the equilibrium volume. The structural results are compared with other theoretical calculations and with available experimental data. The electron and positron charge densities are computed as a function of position in the unit cell. The detailed plots of the distributions are along the direction. The calculated results of the positron charge density reflect the high insight for annihilation effect
Hot electron mediated desorption rates calculated from excited state potential energy surfaces
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.
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.
Neuhauser, Daniel; Baer, Roi
2013-01-01
A fast method is developed for calculating the Random-Phase-Approximation (RPA) correlation energy for density functional theory. The correlation energy is given by a trace over a projected RPA response matrix and the trace is taken by a stochastic approach using random perturbation vectors. The method scales, at most, quadratically with the system size but in practice, due to self-averaging, requires less statistical sampling as the system grows and the performance is close to linear scaling. We demonstrate the method by calculating the RPA correlation energy for cadmium selenide and silicon nanocrystals with over 1500 electrons. In contrast to 2nd order M{\\o}ller-Plesset correlation energies, we find that the RPA correlation energies per electron are largely independent on the nanocrystal size.
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.
Electronic Curves Crossing in Methyl Iodide by Spin–Orbit Ab Initio Calculation
International Nuclear Information System (INIS)
An ab initio investigation of electronic curve crossing in a methyl iodide molecule is carried out using Spin–Orbit multiconfigurational quasidegenerate perturbation theory. The one-dimensional rigid potential curves and optimized effective curves of low-lying states, including Spin–Orbit coupling and relativistic effects, are calculated. The Spin–Orbit electronic curve crossing between 3Q0+and 1Q1, and the shadow minimum in potential energy curve of 3Q0+ at large internuclear distance are found in both sets of the curves according to the present calculations. The crossing position is in the range of RC–I = 0.2370 ± 00001 nm. Comparisons with other reports are presented. (atomic and molecular physics)
Caricato, Marco; Curutchet, Carles; Mennucci, Benedetta; Scalmani, Giovanni
2015-11-10
Quantum mechanical (QM) calculations of electronic couplings provide great insights for the study of resonance energy transfer (RET). However, most of these calculations rely on approximate QM methods due to the computational limitations imposed by the size of typical donor-acceptor systems. In this work, we present a novel implementation that allows computing electronic couplings at the coupled cluster singles and doubles (CCSD) level of theory. Solvent effects are also taken into account through the polarizable continuum model (PCM). As a test case, we use a dimer of indole, a common model system for tryptophan, which is routinely used as an intrinsic fluorophore in Förster resonance energy transfer studies. We consider two bright π → π* states, one of which has charge transfer character. Lastly, the results are compared with those obtained by applying TD-DFT in combination with one of the most popular density functionals, B3LYP. PMID:26574317
Ab initio calculations on twisted graphene/hBN: Electronic structure and STM image simulation
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.
An approach to first principles electronic structure calculation by symbolic-numeric computation
Kikuchi, Akihito
2013-01-01
This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor expansion with respect to atomic coordinates and other variables. It leads to a set of polynomial equations whose solutions are eigenstate, which is designated as algebraic molecular orbital equation. Symbolic computation, especially, Gr\\"obner bases theory, enables us to rewrite the polynomial equations into more trimmed and tractable forms with identical roots, from which we can unravel the relationship between physical parameters (wave function, atomic coordinates, and others) and numerically evaluate them one by one in order. Furthermore, this method is a unified way to solve the electronic structure calculation, the optimization of physical parameters, and the inverse problem as a forward problem.
Calculations of the Hamiltonians integrals of the electrons in the continuum model
International Nuclear Information System (INIS)
For the calculations of the ground state energy of electron-crystal lattice system by using the variational method in the continuum model and adiabatic approximation the functional of its total energy after minimizing with respect to lattice deformation and polarization has been considered. In order to minimize the equation the trial functions have been chosen in the form of Gaussian and hydrogen-like, for the 1 s and 2 s states and 3 s (for both isotropic and anisotropic crystals), 2 D, 1 D cases and the following results have been obtained. In the present work on the basis of these calculations some features of the electron-phonon interaction responsible for self-trapping carriers are discussed
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.
Ab-initio Calculations of Electronic Properties of Boron Phosphide (BP)
Ejembi, John; Franklin, Lashaunda; Malozovsky, Yuriy; Bagayoko, Diola
2014-03-01
We present results from ab-initio, self consistent local density approximation (LDA) calculations of electronic and related properties of zinc blende boron phosphide (BP). We employed a local density approximation (LDA) potential and implemented the linear combination of atomic orbitals (LCAO) formalism. This implementation followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). We discuss our preliminary results for the indirect band gap, from Γ to X, of Boron Phosphide. We also report calculated electron and hole effective masses for Boron Phosphide and total (DOS) and partial (pDOS) density of states. Acknowledgments: This research 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-NA0001861), LaSPACE, and LONI-SUBR.
Ab-initio calculations of electronic, transport, and structural properties of boron phosphide
Energy Technology Data Exchange (ETDEWEB)
Ejembi, J. I.; Nwigboji, I. H.; Franklin, L.; Malozovsky, Y.; Zhao, G. L.; Bagayoko, D., E-mail: diola-bagayoko@subr.edu [Department of Physics, Southern University and A and M College, Baton Rouge, Louisiana 70813 (United States)
2014-09-14
We present results from ab-initio, self-consistent density functional theory calculations of electronic and related properties of zinc blende boron phosphide (zb-BP). We employed a local density approximation potential and implemented the linear combination of atomic orbitals formalism. This technique follows the Bagayoko, Zhao, and Williams method, as enhanced by the work of Ekuma and Franklin. The results include electronic energy bands, densities of states, and effective masses. The calculated band gap of 2.02 eV, for the room temperature lattice constant of a=4.5383 Å, is in excellent agreement with the experimental value of 2.02±0.05 eV. Our result for the bulk modulus, 155.7 GPa, agrees with experiment (152–155 GPa). Our predictions for the equilibrium lattice constant and the corresponding band gap, for very low temperatures, are 4.5269 Å and 2.01 eV, respectively.
A proposal to first principles electronic structure calculation: Symbolic-Numeric method
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.
Large scale electronic structure calculations in the study of the condensed phase
Dam, H.J.J. van; Guest, M.F.; Sherwood, P.; Thomas, J.M.H.; van Lenthe, J.H.; van Lingen, J.N.J.; Bailey, C. L.; Bush, I. J.
2006-01-01
We consider the role that large-scale electronic structure computations can now play in the modelling of the condensed phase. To structure our analysis, we consider four distict ways in which today's scientific targets can be re-scoped to take advantage of advances in computing resources: 1. time to solution-performing the same calculation, with delivery of the simulation in shorter elapsed time; 2. Size-applying today's methods to a more extensive problem; 3. Accuracy-replacing current physi...
Calculation of triple differential cross sections in electron scattering on atomic hydrogen
International Nuclear Information System (INIS)
Calculations of the triple differential cross sections for electrons scattering on the ground state of atomic hydrogen at incident energies of 54.4 and 150 eV is presented. The Convergent Close-Coupling (CCC) method is used. For this target the method is essentially without approximation. The total wave function was expanded in an ever increasing Laguerre basis until convergence has been obtained. A generally good agreement with experiment was found, but some quantitative discrepancies remain. 15 refs., 2 figs
Fürst, Joachim Alexander; J Hashemi; Markussen, Troels; Brandbyge, Mads; Jauho, Antti-Pekka; Nieminen, R. M.
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 initio techniques and tight-binding calculations to illustrate these materials' transmission properties and give physical arguments to interpret the numerical results. Specifically, above the Fermi energy...
Fürst, J. A.; J Hashemi; Markussen, T.; Brandbyge, M.; Jauho, A.P.; Nieminen, Risto M.
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 initio techniques and tight-binding calculations to illustrate these materials’ transmission properties and give physical arguments to interpret the numerical results. Specifically, above the Fermi energy...
Multi-Center Electronic Structure Calculations for Plasma Equation of State
Energy Technology Data Exchange (ETDEWEB)
Wilson, B G; Johnson, D D; Alam, A
2010-12-14
We report on an approach for computing electronic structure utilizing solid-state multi-center scattering techniques, but generalized to finite temperatures to model plasmas. This approach has the advantage of handling mixtures at a fundamental level without the imposition of ad hoc continuum lowering models, and incorporates bonding and charge exchange, as well as multi-center effects in the calculation of the continuum density of states.
Electronic structure of cubic ScF$_3$ from first-principles calculations
Zhgun, P.; Bocharov, D.; Piskunov, S.; Kuzmin, A; Purans, J.
2012-01-01
The first-principles calculations have been performed to investigate the ground state properties of cubic scandium trifluoride (ScF$_3$) perovskite. Using modified hybrid exchange-correlation functionals within the density functional theory (DFT) we have comprehensively compared the electronic properties of ScF$_3$ obtained by means of the linear combination of atomic orbitals (LCAO) and projector augmented-waves (PAW) methods. Both methods allowed us to reproduce the lattice constant experim...
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...
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
Ab-initio Calculations of Electronic Properties of Calcium Fluoride (CaF2)
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.
Synthesis, characterization and DFT calculations of electronic and optical properties of YbPO4
International Nuclear Information System (INIS)
Highlights: • Single crystals of YbPO4 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: YbPO4 crystals were synthesized by solid-state reaction and characterized by X-ray diffraction, infrared and Raman spectroscopies. The electronic structure and optical properties of YbPO4 such as the energy band structures, density of states and chemical bonds were calculated with the Density Functional Theory (DFT) for the first time. We present a combination of the GGA and the LDA + U approaches in order to obtain appropriate results due to the strong Coulomb repulsion between the highly localized 4f electrons of rare earth atoms. The linear photon-energy-dependent dielectric functions, conductivity and some optical constants such as refractive index, reflectivity and absorption coefficients were determined. The calculated total and partial densities of states indicate that the top of valance band is built upon O-2p states with P-3p states via σ (P–O) interactions, and the conduction bands mostly originate from Yb-5d states
International Nuclear Information System (INIS)
Accurate and fast electron kinetic calculations is a challenging issue for realistic simulations of thermonuclear tokamak plasmas. Relativistic corrections and electron trajectory effects must be fully taken into account for high temperature burning plasmas, while codes should also consistently describe wave-particle resonant interactions in presence of locally large gradients close to internal transport barrier. In that case, neoclassical effects may come into play and self-consistent evaluation of both the radio-frequency and bootstrap currents must be performed. In addition, a complex interplay between momentum and radial electron dynamics may take place, in presence of a possible energy dependent radial transport. Besides the physics needs, there are considerable numerical issues to solve, in order to reduce computer time consumption and memory requirements at an acceptable level, so that kinetic calculations may be valuably incorporated in a chain of codes which determines plasma equilibrium and wave propagation. So far, fully implicit 3-D calculations based on a finite difference scheme and an incomplete LU factorization have been found to be such an effective method to reach this goal. A review of the present status in this active field of physics is presented, with an emphasis on possible future improvements. (authors)
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.
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.
J. Navarro; Sancho, C.; Sancho, P.
2009-01-01
A functor of sets $\\mathbb X$ over the category of $K$-commutative algebras is said to be an affine functor if its functor of functions, $\\mathbb A_{\\mathbb X}$, is reflexive and $\\mathbb X=\\Spec \\mathbb A_{\\mathbb X}$. We prove that affine functors are equal to a direct limit of affine schemes and that affine schemes, formal schemes, the completion of affine schemes along a closed subscheme, etc., are affine functors. Endowing an affine functor $\\mathbb X$ with a functor of monoids structure...
Calculation of electron trajectory and energy deposition in no screening region
Kia, Mohammad Reza; Noshad, Houshyar
2016-01-01
The probability density function (PDF) of energy for inelastic collision is obtained by solving the integro-differential form of the quantity equation with the Bhabha differential cross section for particles with spin 1/2. Hence, the total PDF in no screening region is determined by folding theory with the following two assumptions: (1) the electron loses energy by collision and radiation and (2) the electron velocity does not change with a thin absorber. Therefore, a set of coupled stochastic differential equations based on the deviation and energy loss PDFs for electron is presented to obtain the electron trajectory inside the target. The energy PDFs for an electron beam with incident energy of 15.7 MeV inside aluminum and copper are calculated. Besides, the dose distributions for an electron beam with incident energies of 20, 10.2, 6, and 0.5 MeV in water are obtained. The results are in excellent agreement with the experimental data reported in the literature.
First-Principles Correlated Electron Calculations of Photoabsorption in Small Sodium Clusters
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.
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)
Measurement and calculation of neutron leakage from a medical electron accelerator
International Nuclear Information System (INIS)
The leakage neutron spectra and dose equivalent were systematically measured in the irradiation field, treatment room, maze, and outside the shielding door at the microtron medical electron accelerator facility of the National Cancer Center, Tokyo. For these measurements, we used two types of multimoderator neutron spectrometers (Bonner spheres containing indium activation detectors and 3He detector), an aluminum activation detector, and a commercially available neutron rem counter. The measured results were compared with the combined calculation of the one-dimensional ANISN and two-dimensional DOT3.5 discrete ordinates transport codes. The calculation was performed by using a measured source spectrum in the irradiation field and by computer modeling of the maze entrance. The calculation indicated good agreement in spectral shape and agreement with experiment within a factor of 2 in absolute dose-equivalent values. This transport calculation was systematically repeated for different geometrical and material parameters, and simple analytical formulas and their parameters applicable for shielding design of a medical electron accelerator facility were obtained in general form
Calculation of synchrotron radiation from high intensity electron beam at eRHIC
Energy Technology Data Exchange (ETDEWEB)
Jing Y.; Chubar, O.; Litvinenko, V.
2012-05-20
The Electron-Relativistic Heavy Ion Collider (eRHIC) at Brookhaven National Lab is an upgrade project for the existing RHIC. A 30 GeV energy recovery linac (ERL) will provide a high charge and high quality electron beam to collide with proton and ion beams. This will improve the luminosity by at least 2 orders of magnitude. The synchrotron radiation (SR) from the bending magnets and strong quadrupoles for such an intense beam could be penetrating the vacuum chamber and producing hazards to electronic devices and undesired background for detectors. In this paper, we calculate the SR spectral intensity, power density distributions and heat load on the chamber wall. We suggest the wall thickness required to stop the SR and estimate spectral characteristics of the residual and scattered background radiation outside the chamber.
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.
B -spline R -matrix-with-pseudostates calculations for electron collisions with aluminum
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.
International Nuclear Information System (INIS)
Inelastic scattering of electrons in a crystalline environment may be represented by a complex non-hermitian potential. Completed generalised expressions for this inelastic electron scattering potential matrix, including virtual inelastic scattering, are derived for outer-shell electron and plasmon excitations. The relationship between these expressions and the general anisotropic dielectric response matrix of the solid is discussed. These generalised expressions necessarily include the off-diagonal terms representing effects due to departure from translational invariance in the interaction. Results are presented for the diagonal back structure dependent inelastic and virtual inelastic scattering potentials for Si, from a calculation of the inverse dielectric matrix in the random phase approximation. Good agreement is found with experiment as a function of incident energies from 10 eV to 100 keV. Anisotropy effects and hence the interaction de localisation represented by the off-diagonal scattering potential terms, are found to be significant below 1 keV. 38 refs., 2 figs
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.
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.
A novel Gaussian-Sinc mixed basis set for electronic structure calculations
International Nuclear Information System (INIS)
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
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
Nonrelativistic structure calculations of two-electron ions in a strongly coupled plasma environment
Energy Technology Data Exchange (ETDEWEB)
Bhattacharyya, S.; Saha, J. K.; Mukherjee, T. K.
2015-04-01
In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with the Linac coherent light source (LCLS) x-ray free electron laser (FEL) and the Orion laser has been addressed. In both kinds of experiments, heliumlike and hydrogenlike spectral lines are used for plasma diagnostics. However, there exist no precise theoretical calculations for He-like ions within a dense plasma environment. The strong need for an accurate theoretical estimate for spectral properties of He-like ions in a strongly coupled plasma environment leads us to perform ab initio calculations in the framework of the Rayleigh-Ritz variation principle in Hylleraas coordinates where an ion-sphere potential is used. An approach to resolve the long-drawn problem of numerical instability for evaluating two-electron integrals with an extended basis inside a finite domain is presented here. The present values of electron densities corresponding to the disappearance of different spectral lines obtained within the framework of an ion-sphere potential show excellent agreement with Orion laser experiments in Al plasma and with recent theories. Moreover, this method is extended to predict the critical plasma densities at which the spectral lines of H-like and He-like carbon and argon ions disappear. Incidental degeneracy and level-crossing phenomena are being reported for two-electron ions embedded in strongly coupled plasma. Thermodynamic pressure experienced by the ions in their respective ground states inside the ion spheres is also reported.
Fine-grid calculations for stellar electron and positron capture rates on Fe isotopes
International Nuclear Information System (INIS)
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 (Ye) of the corematerial. It is suggested that the temporal variation of Ye 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 54–56Fe, are considered to be key players in controlling Ye 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 Ye 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 54–56Fe. 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.
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
Analytic methods for the calculation of the electronic structure of solids
International Nuclear Information System (INIS)
Andersen's atomic-sphere approximation has been utilized with approximations based upon linear-combination of atomic orbitals (LCAO) theory to obtain approximate energy-band parameters for solids. Simple analytic expressions for the bandwidth and position of the band center have been derived that require only free-atom wave functions evaluated at the Wigner-Seitz atomic-sphere radius. For convenience, the method has been named the atomic surface method (ASM). The following simple analytic expressions for the band parameters have been derived from the ASM: (i) The bandwidth is equal to the product of h2/m, the gradient of the electron density at the atomic-sphere radius, and the surface area of the sphere; (ii) the average band energy is shifted from the atomic-term-value energy by an amount given by the product of the bandwidth, electron density at the atomic-sphere radius, and atomic-sphere volume. The theory has been applied without adjustable parameters to the transition metals and f-shell metals with use of tabulated Hartree-Fock wave functions and is in reasonable agreement with full band-structure calculations. The same analysis is applied to atomic core states under compression and is also in reasonable agreement with complete band-structure calculations. The 2s and 2p states of Na and Al have been calculated to the point where they merge with the conduction band as free-electron states. These bandwidths and shifts are also written in terms of the atomic term values by using the asymptotic form of the radial wave function. Finally, the LCAO energy bands of Ni are calculated with use of the ASM parameters
Ajiki, Hiroshi
2013-05-01
A new method for calculating exciton wavefunctions in the presence of a long-range electron--hole (e--h) exchange interaction (EXI) is presented. The e--h EXI arises, for example, for cross-polarized excitons in a single-walled carbon nanotube (SWNT). Cross-polarized excitons have previously been calculated as an eigenvalue problem of a Bethe--Salpeter equation (BSE) within the Tamm--Dancoff-type approximation (TDA). The resulting wavefunctions provide quite different absorption spectra in comparison with those calculated in the self-consistent-field method [S. Uryu and T. Ando, J. Phys.: Conf. Ser. 302 (2011) 012004]. Although the self-consistent-field method is more reliable, exciton wavefunctions cannot be obtained from this method. A general method is derived here to obtain exciton wavefunctions that take the e--h EXI into account within the TDA, and the method is applied to the cross-polarized excitons of a SWNT. The absorption spectra calculated from the resulting exciton wavefunctions agree well with the spectra calculated from the self-consistent-field method within a rotating-wave approximation.
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
Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells
Lloyd-Williams, Jonathan H.; Monserrat, Bartomeu
2015-11-01
We study the direct calculation of total energy derivatives for lattice dynamics and electron-phonon coupling calculations using supercell matrices with nonzero off-diagonal elements. We show that it is possible to determine the response of a periodic system to a perturbation characterized by a wave vector with reduced fractional coordinates (m1/n1,m2/n2,m3/n3) using a supercell containing a number of primitive cells equal to the least common multiple of n1,n2, and n3. If only diagonal supercell matrices are used, a supercell containing n1n2n3 primitive cells is required. We demonstrate that the use of nondiagonal supercells significantly reduces the computational cost of obtaining converged zero-point energies and phonon dispersions for diamond and graphite. We also perform electron-phonon coupling calculations using the direct method to sample the vibrational Brillouin zone with grids of unprecedented size, which enables us to investigate the convergence of the zero-point renormalization to the thermal and optical band gaps of diamond.
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.
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)
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
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.
Ab-initio Calculations of Accurate Electronic Properties of ZnS
Khamala, Bethuel; Franklin, Loushanda; Malozovski, Yuriy; Stewart, Anthony; Bagayoko, Diola; Bagayoko Research Group Team
2014-03-01
We present the results from ab-initio, self consistent, local density approximation (LDA) calculations of the electronic and related properties of zinc-blende zinc sulphide (zb-ZnS). We employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism in our non-relativistic computations. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method includes a methodical search for the optimal basis set that yields the minima of the occupied energies. This search entails increasing the size of the basis set and related modifications of angular symmetry and of radial orbitals. Our calculated, direct gap of 3.725 eV, at the Γ point, is in excellent agreement with experiment. We have also calculated the total (DOS) and partial (pDOS) densities of states, electron and hole effective masses and total energies that agree very well with available, corresponding experimental results. Acknowledgement: This research 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-NA0001861), LaSPACE, and LONI-SUBR.
Theoretical calculations on the atomic and electronic structure of β-SiC(110) surface
Institute of Scientific and Technical Information of China (English)
无
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.
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
Suleiman, Mohammed S. H.; Joubert, Daniel P.
2015-11-01
In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures of these nitrides. Obtained data were fitted to a Birch-Murnaghan third-order equation of state (EOS) so as to identify the most likely candidates for the true crystal structure in this subset of the infinite parameter space, and to determine their equilibrium structural parameters. The analysis of the electronic properties was achieved by the calculations of the band structure and the total and partial density of states (DOS). Some possible pressure-induced structural phase transitions have been pointed out. Further, we carried out GW0 calculations within the random-phase approximation (RPA) to the dielectric tensor to investigate the optical spectra of the experimentally suggested modification: Au3N(D09). Obtained results are compared with experiment and with some available previous 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.
Genovese, Luigi; Deutsch, Thierry
2015-12-21
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in density functional theory (DFT) is given by the external potential or the pseudo-potential describing the interaction between ions and electrons. The accuracy of the collocation method used is therefore very important for the reliability of subsequent treatments like self-consistent field solutions of the electronic structure problems. By construction, the collocation method introduces numerical artifacts typical of real-space treatments, like the so-called egg-box error, which may spoil the numerical stability of the description when the real-space grid is too coarse. As the external potential is an input of the problem, even a highly precise computational treatment cannot cope this inconvenience. We present in this paper a new quadrature scheme that is able to exactly preserve the moments of a given analytic function even for large grid spacings, while reconciling with the traditional collocation method when the grid spacing is small enough. In the context of real-space electronic structure calculations, we show that this method improves considerably the stability of the results for large grid spacings, opening up the path towards reliable low-accuracy DFT calculations with a reduced number of degrees of freedom. PMID:26372293
Electronic properties of tantalum pentoxide polymorphs from first-principles calculations
Energy Technology Data Exchange (ETDEWEB)
Lee, J. [Department of Materials Science and Engineering, University of Michigan, Ann Arbor 48109 (United States); Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor 48109 (United States); Lu, W. [Department of Electrical Engineering and Computer Science, University of Michigan, Ann Arbor 48109 (United States); Kioupakis, E., E-mail: kioup@umich.edu [Department of Materials Science and Engineering, University of Michigan, Ann Arbor 48109 (United States)
2014-11-17
Tantalum pentoxide (Ta{sub 2}O{sub 5}) is extensively studied for its attractive properties in dielectric films, anti-reflection coatings, and resistive switching memory. Although various crystalline structures of tantalum pentoxide have been reported, its structural, electronic, and optical properties still remain a subject of research. We investigate the electronic and optical properties of crystalline and amorphous Ta{sub 2}O{sub 5} structures using first-principles calculations based on density functional theory and the GW method. The calculated band gaps of the crystalline structures are too small to explain the experimental measurements, but the amorphous structure exhibits a strong exciton binding energy and an optical band gap (∼4 eV) in agreement with experiment. We determine the atomic orbitals that constitute the conduction band for each polymorph and analyze the dependence of the band gap on the atomic geometry. Our results establish the connection between the underlying structure and the electronic and optical properties of Ta{sub 2}O{sub 5}.
Adjustment of Born-Oppenheimer electronic wave functions to simplify close coupling calculations.
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
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.
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...
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
The measurement and calculation of nanodosimetric energy distributions for electrons and photons
Evans, Thomas Michael
1997-09-01
Low dose and low dose rate fields constitute the majority of radiation exposure scenarios in radiation protection. Conversely, very little epidemiological or physical data are available at these levels. This situation exists because the parameters characterizing low dose and low dose rate environments are difficult to assess at cellular levels where the fundamental biological effects from radiation insults occur. The quantities required for a complete biological assessment are the distribution of energy deposition in biological targets and the cellular response to such insults. A new detector to measure physical energy depositions on nanometer scales was developed in this thesis. A computational tool was also developed to calculate clustered distributions of energy deposition from electrons and photons. A dosimeter has been developed which characterizes energy depositions from charged particles in nanometer dimensions. The dosimeter is a threshold-type detector based on the temperature response of the superheated liquid droplet detector (SLDD). SLDDs based on Freon-115 have been designed and tested. A data acquisition system that measures the acoustic signals from bubble nucleation events has been developed. An original electron track code, ESLOW3.1, has been developed. The code simulates electron tracks on an event-by-event basis down to an absolute minimum of 20 eV. The transport medium is water vapor. The cross sections have been compared with published data and theoretical models where available. Trial calculations of pertinent quantities are in good agreement with published results. A new operational quantity, the cluster spectrum, given the symbol c(/varepsilon), has been defined. This quantity is measured by the SLDD operated in nanodosimetry mode. The performance of the SLDD has been tested with a 60Co point source. The effective measurement range of the nanodosimeter is between 60 and 500 eV of energy deposition. Measured values of c(/varepsilon) are
Ballance, Connor
2013-05-01
Over the last couple of decades, a number of advanced non-perturbative approaches such as the R-matrix, TDCC and CCC methods have made great strides in terms of improved target representation and investigating fundamental 2-4 electron problems. However, for the electron-impact excitation of near-neutral species or complicated open-shell atomic systems we are forced to make certain compromises in terms of the atomic structure and/or the number of channels included in close-coupling expansion of the subsequent scattering calculation. The availability of modern supercomputing architectures with hundreds of thousands of cores, and the emergence new opportunities through GPU usauge offers one possibility to address some of these issues. To effectively harness this computational power will require significant revision of the existing code structures. I shall discuss some effective strategies within a non-relativistic and relativistic R-matrix framework using the examples detailed below. The goal is to extend existing R-matrix methods from 1-2 thousand close coupled channels to 10,000 channels. With the construction of the ITER experiment in Cadarache, which will have Tungsten plasma-facing components, there is an urgent diagnostic need for the collisional rates for the near-neutral ion stages. In particular, spectroscopic diagnostics of impurity influx require accurate electron-impact excitation and ionisation as well as a good target representation. There have been only a few non-perturbative collisional calculations for this system, and the open-f shell ion stages provide a daunting challenge even for perturbative approaches. I shall present non-perturbative results for for the excitation and ionisation of W3+ and illustrate how these fundamental calculations can be integrated into a meaningful diagnostic for the ITER device. We acknowledge support from DoE fusion.
International Nuclear Information System (INIS)
The defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated by first-principle calculation. The defect states in the forbidden bands are identified and based on the established electronic structures, the dielectric functions and absorption coefficients are derived. An important result of our calculations is that visible light absorption by the twinning configuration is enhanced significantly, indicating that twinning structures possibly play an important role in silicon-based photovoltaic devices. - Highlights: • Defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated theoretically. • Dielectric functions and absorption coefficients are derived. • Enhanced visible light absorption by the twinning configuration is demonstrated. • Twinning structures play an important role in silicon-based photovoltaic devices
Calculated electronic and magnetic structure of screw dislocations in alpha iron
Energy Technology Data Exchange (ETDEWEB)
Odbadrakh, K.; Rusanu, A.; Stocks, G. Malcolm; Samolyuk, G. D.; Eisenbach, M.; Wang, Yang; Nicholson, D. M.
2011-01-01
Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated local moments using the locally self-consistent multiple scattering (LSMS) method for a supercell containing a screw-dislocation quadrupole. Finite size effects are found to be significant indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations points to a need to study individual dislocations from first principles just as they appear amid surrounding atoms in large-scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in subvolumes of large atomic configurations generated in the course of classical molecular dynamics simulation of dislocationdynamics is discussed.
Calculated electronic and magnetic structure of screw dislocations in alpha iron
Energy Technology Data Exchange (ETDEWEB)
Odbadrakh, Khorgolkhuu [ORNL; Rusanu, Aurelian [ORNL; Stocks, George Malcolm [ORNL; Samolyuk, German D [ORNL; Eisenbach, Markus [ORNL; Wang, Yang Nmn [ORNL; Nicholson, Don M [ORNL
2011-01-01
Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated local moments using the locally self-consistent multiple scattering (LSMS) method for a supercell containing a screw-dislocation quadrupole. Finite size effects are found to be significant indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations points to a need to study individual dislocations from first principles just as they appear amid surrounding atoms in large-scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in subvolumes of large atomic configurations generated in the course of classical molecular dynamics simulation of dislocation dynamics is discussed. VC2011 American Institute of Physics. [doi:10.1063/1.3562217
Deterministic Partial Differential Equation Model for Dose Calculation in Electron Radiotherapy
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.
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.
Energy Technology Data Exchange (ETDEWEB)
Liu, X.X.; Liu, L.Z. [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Wu, X.L., E-mail: hkxlwu@nju.edu.cn [Key Laboratory of Modern Acoustics, MOE, Institute of Acoustics and Collaborative Innovation Center of Advanced Microstructures, National Laboratory of Solid State Microstructures, Nanjing University, Nanjing 210093 (China); Department of Physics, NingBo University, NingBo 315301 (China); Chu, Paul K. [Department of Physics and Materials Science, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong (China)
2015-07-03
The defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated by first-principle calculation. The defect states in the forbidden bands are identified and based on the established electronic structures, the dielectric functions and absorption coefficients are derived. An important result of our calculations is that visible light absorption by the twinning configuration is enhanced significantly, indicating that twinning structures possibly play an important role in silicon-based photovoltaic devices. - Highlights: • Defect states and optical absorption enhancement induced by twin boundaries in silicon are investigated theoretically. • Dielectric functions and absorption coefficients are derived. • Enhanced visible light absorption by the twinning configuration is demonstrated. • Twinning structures play an important role in silicon-based photovoltaic devices.
Electronic structure of alkali metal hydrides on data of cluster calculations by LCAO MO SCF CNDO
International Nuclear Information System (INIS)
The results of quantum-chemical study in where by M = Li, Na, K, Rb and Cs, are presented. The calculation expresses the expected electron density distributions in hydrides on the hydrogen and metal atoms as well as the energy characteristics: M-H, M-M and compounds binding energies. The latter ones qualitatively correlate with the binding energies of LiH-CsH compounds. The calculated values for the Fermi energy and the width of the forbidden zone at the Fermi level make it possible to suppose that the ideally formed lithium hydride crystal will be characterized by the highest electrical resistance. It is established that quantum-chemical characteristics of the MH hydrides structure change nonmonotonously by transfer from Li to Cs
First-principles calculations of electronic properties for Edge-Modified Graphene Nanoribbons
International Nuclear Information System (INIS)
Zigzag graphene nanoribbons with edges modified by different chemical groups are investigated by first principles calculations. The chemical groups considered include hydrogen, hydroxyl, ketone, and combination of hydrogen and hydroxyl. Band structures. DOS and charge difference density have been calculated. The results show that, the effect of different groups could be essentially ascribed to different types of edge. The structures of sp2 type have little influence on electron state of the inner atoms of GNRs whose metallicity still remains. However the structures of sp3 type generate a band gap which will decrease with the increase of ribbon's width. The shift from metallicity to semiconducting occurs in both structures of GNRs-H2 and GNRs-H2O, while the structure of GNRs-O remains its metallicity as its Fermi level increases into the conduction band. By using this method of edge hybridization, the GNRs' band structure is prone to be controlled. (authors)
Gu, Yousong; Sun, Xu; Wang, Xueqiang; Zhang, Yue
2012-08-01
First principles calculations were performed to study the electronic structures and electronic transport properties of both p-type and n-type ZnO nanowries via the Siesta/Transiesta codes. It is found that Li, Na and K doped ZnO nanowires are typical ptype semiconductors and show good linear I ~ V characteristics at low bias. The range for linear I ~ V characteristics decreases as the dopant change for Li to K. Al, Ga doped ZnO nanowires are typical n-type semiconductors with half-filled conduction bands and show good metallic I ~ V characteristics in a large range. In the case of In doped ZnO nanowires, half-filled impurity band of In atom lies in the band gap, and linear I ~ V curve can be seen only at small bias.
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.
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.
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...
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.
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.
Electron swarm transport coefficients in H2O - He mixtures: Experiment and calculations
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.
Convergent close-coupling method for calculation of electron scattering on hydrogen-like targets
International Nuclear Information System (INIS)
The Convergent Close-Coupling (CCC) method for the calculation of electron-hydrogen scattering was extended to hydrogen-like targets, atoms or ions. These include H, Li, Na, and K atoms, as well as the multitude of ions which have the same isoelectronic sequence as these atoms. The reliability of the method is independent of the projectile energy, and its applicability was demonstrated. It shows excellent agreement with a large set of measurements for electron scattering on sodium at projectile energies ranging from 1 to 54.4 eV. These measurements include spin asymmetries, singlet and triplet angular momentum (L) transferred to the atom perpendicular to the scattering plane, reduced Stokes parameters, differential, integrated, and total cross sections, as well as the total ionization spin asymmetry. The method is found to give better agreement with experiment than any other over this entire energy range. 61 refs., 2 tabs., 10 figs
Comparison of optics and electronics for the calculation of matrix-vector products
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.
Electronic structure calculations of europium chalcogenides EuS and EuSe
Energy Technology Data Exchange (ETDEWEB)
Rached, D.; Ameri, M.; Rabah, M.; Benkhettou, N.; Dine el Hannani, M. [Laboratoire des Materiaux Appliques, Centre de Recherche, Route de Mascara, Universite de Sidi-Bel-Abbes, Sidi Bel Abbes 22000 (Algeria); Khenata, R. [Laboratoire des Materiaux Appliques, Centre de Recherche, Route de Mascara, Universite de Sidi-Bel-Abbes, Sidi Bel Abbes 22000 (Algeria); Laboratoire de Physique Quantique et de Modelisation Mathematique de la Matiere (LPQ3M), Centre Universitaire de Mascara, Mascara 29000 (Algeria); Bouhemadou, A. [Departement de Physique, Faculte des Sciences, Universite Ferhat Abbes, 19000 Setif (Algeria)
2007-06-15
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.)
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.)
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)
Structural, electronic, and optical properties of NiAl3: First-principles calculations
Saniz, R; Ye, Lin-Hui; Shishidou, Tatsuya; Freeman, A. J.
2006-01-01
We report ab initio density-functional calculations of the structural, electronic, and optical properties of NiAl3, using the full-potential linearized augmented plane wave method within the generalized gradient approximation to the exchange-correlation potential. The D011 structure is found to be energetically favorable over both the cubic L12 and A15 phases. The density of states around the Fermi energy, including a pseudogap just above it, is dominated by strongly hybridized Ni d and Al p ...
Real-space ab-initio electronic structure calculations using SfePy
Czech Academy of Sciences Publication Activity Database
Cimrman, R.; Novák, Matyáš; Kolman, Radek; Vackář, Jiří
Plzeň: University of West Bohemia, 2015 - (Adámek, V.). s. 21-22 ISBN 978-80-261-0568-8. [Computational Mechanics 2015 /31./- conference with international participation /31./. 09.11.2015-11.11.2015, Špičák] R&D Projects: GA ČR(CZ) GAP108/11/0853; GA ČR(CZ) GAP101/12/2315 Institutional support: RVO:61388998 ; RVO:68378271 Keywords : real-space ab-initio electronic structure calculations * finite element method * isogeometric analysis Subject RIV: BE - Theoretical Physics
Tatiya Chokbunpiam; Patchanita Thamyongkit; Oraphan Saengsawang; Supot Hannongbua
2010-01-01
This study aimed to design a new series of compounds consisting of a porphyrin macrocycle linked to a perylene unit via a thiophenic bridge. The structural and electronic properties of the molecules, and the effects of mono- and di-substituents R on C3 and R′ on C4 of the thiophene ring were investigated using a quantum calculation approach. The results from the method validation revealed that using the density functional theory approach at B3LYP/6–31G(d) data set was the optimal one, conside...
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...... 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...
Inelastic neutron scattering spectra in f-electron compounds first-principles calculations
Divis, M
2002-01-01
A theoretical investigation of the rare earth (R sup 3 sup +) localized 4f electron states and band energy spectrum of RGa sub 2 intermetallics and RNi sub 2 B sub 2 C borocarbides is presented. To calculate the crystal field interaction, we used a parameter-free first-principles method based on density functional theory. It is shown that a reasonable and parameter-free theoretical description of the inelastic neutron scattering can be achieved, as is demonstrated for the particular cases DyGa sub 2 and NdNi sub 2 B sub 2 C. (orig.)
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.
Theory of Finite Size Effects for Electronic Quantum Monte Carlo Calculations of Liquids and Solids
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.
International Nuclear Information System (INIS)
In the paper, recent work carried out dealing with a quadratic equation for the direct calculation of the electronic density and properties of atoms and ions is discussed. The equation incorporates a first-gradient kinetic energy correction, Dirac exchange and Wigner-type correlation contributions. Its results for various atomic and ionic systems are surprisingly good, considering the simplicity of the equation. The equation also yields a universal density criterion which unifies and correlates various empirical radii (covalent, ionic, Van der Waals and Wigner-Seitz radii) as well as other properties of atoms and ions. (author). 22 refs., 6 figs., 1 tab
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.}
Space charge calculations of elliptical cross-section electron pulses in PARMELA
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%.
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
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)
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.
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...
International Nuclear Information System (INIS)
It was recently shown that the energy resolution of Ce-doped LaBr3 scintillator radiation detectors can be crucially improved by co-doping with Sr, Ca, or Ba. Here, we outline a mechanism for this enhancement on the basis of electronic structure calculations. We show that (i) Br vacancies are the primary electron traps during the initial stage of thermalization of hot carriers, prior to hole capture by Ce dopants; (ii) isolated Br vacancies are associated with deep levels; (iii) Sr doping increases the Br vacancy concentration by several orders of magnitude; (iv) SrLa binds to VBr resulting in a stable neutral complex; and (v) association with Sr causes the deep vacancy level to move toward the conduction band edge. The latter is essential for reducing the effective carrier density available for Auger quenching during thermalization of hot carriers. Subsequent de-trapping of electrons from SrLa–VBr complexes can activate Ce dopants that have previously captured a hole leading to luminescence. This mechanism implies an overall reduction of Auger quenching of free carriers, which is expected to improve the linearity of the photon light yield with respect to the energy of incident electron or photon
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
A simplified spherical harmonic method for coupled electron-photon transport calculations
International Nuclear Information System (INIS)
In this thesis we have developed a simplified spherical harmonic method (SPN method) and associated efficient solution techniques for 2-D multigroup electron-photon transport calculations. The SPN method has never before been applied to charged-particle transport. We have performed a first time Fourier analysis of the source iteration scheme and the P1 diffusion synthetic acceleration (DSA) scheme applied to the 2-D SPN equations. Our theoretical analyses indicate that the source iteration and P1 DSA schemes are as effective for the 2-D SPN equations as for the 1-D SN equations. Previous analyses have indicated that the P1 DSA scheme is unstable (with sufficiently forward-peaked scattering and sufficiently small absorption) for the 2-D SN equations, yet is very effective for the 1-D SN equations. In addition, we have applied an angular multigrid acceleration scheme, and computationally demonstrated that it performs as well for the 2-D SPN equations as for the 1-D SN equations. It has previously been shown for 1-D SN calculations that this scheme is much more effective than the DSA scheme when scattering is highly forward-peaked. We have investigated the applicability of the SPN approximation to two different physical classes of problems: satellite electronics shielding from geomagnetically trapped electrons, and electron beam problems. In the space shielding study, the SPN method produced solutions that are accurate within 10% of the benchmark Monte Carlo solutions, and often orders of magnitude faster than Monte Carlo. We have successfully modeled quasi-void problems and have obtained excellent agreement with Monte Carlo. We have observed that the SPN method appears to be too diffusive an approximation for beam problems. This result, however, is in agreement with theoretical expectations
International Nuclear Information System (INIS)
Purpose: To evaluate the interobserver variation of four electronic biochemical failure (bF) calculators using three bF definitions. Methods and Materials: The data of 1200 men were analyzed using the electronic bF calculators of four institutions. Three bF definitions were examined for their concordance of bF identification across the centers: the American Society for Therapeutic Radiology and Oncology consensus definition (ACD), the lowest prostate-specific antigen (PSA) level to date plus 2 ng/mL (L2), and a threshold of 3 ng/mL (T3). Results: Unanimous agreement regarding bF status using the ACD, L2, and T3 definitions occurred in 87.3%, 96.4%, and 92.7% of cases, respectively. Using the ACD, 63% of the variation was from one institution, which allowed the bF status to be reversed if a PSA decline was seen after bF (PSA 'bounce'). A total of 270 men had an ACD bF time variation of >2 months across the calculators, and the 5-year freedom from bF rate was 49.8-60.9%. The L2 definition had a 20.5% rate of calculated bF times; which varied by >2 months (median, 6.4; range, 2.1-75.6) and a corresponding 5-year freedom from bF rate of 55.9-61.0%. The T3 definition had a 2.0% range in the 5-year freedom from bF. Fifteen definition interpretation variations were identified. Conclusion: Reported bF results vary not only because of bF definition differences, but because of variations in how those definitions are written into computer-based calculators, with multiple interpretations most prevalent for the ACD. An algorithm to avoid misinterpretations is proposed for the L2 definition. A verification system to guarantee consistent electronic bF results requires development
Monte Carlo calculations of electron beam quality conversion factors for several ion chamber types
Energy Technology Data Exchange (ETDEWEB)
Muir, B. R., E-mail: Bryan.Muir@nrc-cnrc.gc.ca [Measurement Science and Standards, National Research Council Canada, 1200 Montreal Road, Ottawa, Ontario K1A 0R6 (Canada); Rogers, D. W. O., E-mail: drogers@physics.carleton.ca [Carleton Laboratory for Radiotherapy Physics, Physics Department, Carleton University, 1125 ColonelBy Drive, Ottawa, Ontario K1S 5B6 (Canada)
2014-11-01
Purpose: To provide a comprehensive investigation of electron beam reference dosimetry using Monte Carlo simulations of the response of 10 plane-parallel and 18 cylindrical ion chamber types. Specific emphasis is placed on the determination of the optimal shift of the chambers’ effective point of measurement (EPOM) and beam quality conversion factors. Methods: The EGSnrc system is used for calculations of the absorbed dose to gas in ion chamber models and the absorbed dose to water as a function of depth in a water phantom on which cobalt-60 and several electron beam source models are incident. The optimal EPOM shifts of the ion chambers are determined by comparing calculations of R{sub 50} converted from I{sub 50} (calculated using ion chamber simulations in phantom) to R{sub 50} calculated using simulations of the absorbed dose to water vs depth in water. Beam quality conversion factors are determined as the calculated ratio of the absorbed dose to water to the absorbed dose to air in the ion chamber at the reference depth in a cobalt-60 beam to that in electron beams. Results: For most plane-parallel chambers, the optimal EPOM shift is inside of the active cavity but different from the shift determined with water-equivalent scaling of the front window of the chamber. These optimal shifts for plane-parallel chambers also reduce the scatter of beam quality conversion factors, k{sub Q}, as a function of R{sub 50}. The optimal shift of cylindrical chambers is found to be less than the 0.5 r{sub cav} recommended by current dosimetry protocols. In most cases, the values of the optimal shift are close to 0.3 r{sub cav}. Values of k{sub ecal} are calculated and compared to those from the TG-51 protocol and differences are explained using accurate individual correction factors for a subset of ion chambers investigated. High-precision fits to beam quality conversion factors normalized to unity in a beam with R{sub 50} = 7.5 cm (k{sub Q}{sup ′}) are provided. These
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.
Institute of Scientific and Technical Information of China (English)
无
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.
First-principles calculation of electronic spectra of light-harvesting complex II.
König, Carolin; Neugebauer, Johannes
2011-06-14
We report on a fully quantum chemical investigation of important structural and environmental effects on the site energies of chlorophyll pigments in green-plant light-harvesting complex II (LHC II). Among the tested factors are technical and structural aspects as well as effects of neighboring residues and exciton couplings in the chlorophyll network. By employing a subsystem time-dependent density functional theory (TDDFT) approach based on the frozen density embedding (FDE) method we are able to determine site energies and electronic couplings separately in a systematic way. This approach allows us to treat much larger systems in a quantum chemical way than would be feasible with a conventional density functional theory. Based on this method, we have simulated a series of mutagenesis experiments to investigate the effect of a lack of one pigment in the chlorophyll network on the excitation properties of the other pigments. From these calculations, we can conclude that conformational changes within the chlorophyll molecules, direct interactions with neighboring residues, and interactions with other chlorophyll pigments can lead to non-negligible changes in excitation energies. All of these factors are important when site energies shall be calculated with high accuracy. Moreover, the redistribution of the oscillator strengths due to exciton coupling has a large impact on the calculated absorption spectra. This indicates that modeling mutagenesis experiments requires us to consider the entire set of chlorophyll molecules in the wild type and in the mutant, rather than just considering the missing chlorophyll pigment. An analysis of the mixing of particular excitations and the coupling elements in the FDEc calculation indicates that some pigments in the chlorophyll network act as bridges which mediate the interaction between other pigments. These bridges are also supported by the calculations on the "mutants" lacking the bridging pigment. PMID:21369568
International Nuclear Information System (INIS)
An accurate and efficient method is described for the evaluation of electrostatic contributions in LCAO electronic structure calculations. The charge density rho(r) is decomposed into rho/sup(1)(r), a component whose rapid variation near any nucleus reproduces that of rho(r) to a very good approximation, and a remainder density deltarho(r)equivalentrho(r)-rho/sup(1)(r), which is thereby guaranteed to be slowly varying in space. The power of the decomposition resides in the fact that rho/sup(1)(r) can be expressed exactly as a sum of one-center densities, without the use of any fit procedure. Because rho/sup(1)(r) is a sum of one-center multipolar densities, the Hartree potential is a function with a simple one-dimensional integral representation, and its matrix elements can be obtained by performing one-dimensional integrals over it. Since deltarho(r) is spatially slowly varying, the Hartree potential to which it corresponds and the matrix elements of this potential can accurately be evaluated on a relatively coarse coordinate space mesh, using fast Fourier transforms. The method is illustrated via molecular structure calculations for N2 and NH3. The calculations are accurate to a few percent when the required integrals over deltarho(r) and deltaV(r) are performed on a mesh of spacing 0.4 a.u. The N--N bond length and stretch frequency are found to equal 2.10 a.u. and 2.3 x 103 cm-1, respectively. The equilibrium N--H bond length and H--N--H angle are calculated to be 1.93 a.u. and 1050, respectively, while the NH3 inversion barrier turns out to equal 0.25 eV. These results are in good agreement with earlier calculations
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.
Haxton, Daniel
2009-05-01
Interactions of free electrons with neutral and positively charged molecular species play a role in various physical systems. In interstellar space, reactions such as dissociative recombination determine the balance of various charged and neutral species. In a laboratory equipped with an apparatus like a COLTRIMS device, the dissociative attachment process can be used as a microscope to study polyatomic molecular dynamics. We discuss the theoretical and numerical methods used to calculate dissociative attachment and dissociative recombination of electrons with larger molecules from first principles. Studies using these methods are complimentary to other methods that yield more approximate reaction rates at greatly lesser numerical cost; they may yield precise information about the dissociation dynamics, product distribution, and differential cross section that approximate methods cannot. We discuss calculations performed to date on the target species H2O, NO2, and LiH2^+. We discuss the scaling of our numerical methods with the number of atoms, and the prospects of applying them to tetra-atomics.
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
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.
International Nuclear Information System (INIS)
The methods that are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of the Dirac-Coulomb-Breit Hamiltonian, Huzinaga-type potential, shape-consistent Relativistic Effective Core Potential (RECP), and Generalized RECP are discussed. The nonvariational technique of the electron-structure restoration in atomic cores after the RECP calculation of a molecule is presented. The features of the approaches accounting for electron correlation, the configuration interaction and coupled cluster methods, are also described. The results of calculations on E113, E114, U, and other heavy-atom systems are presented
Stanke, Monika; Palikot, Ewa; Adamowicz, Ludwik
2016-05-01
Algorithms for calculating the leading mass-velocity (MV) and Darwin (D) relativistic corrections are derived for electronic wave functions expanded in terms of n-electron explicitly correlated Gaussian functions with shifted centers and without pre-exponential angular factors. The algorithms are implemented and tested in calculations of MV and D corrections for several points on the ground-state potential energy curves of the H2 and LiH molecules. The algorithms are general and can be applied in calculations of systems with an arbitrary number of electrons. PMID:27155619
International Nuclear Information System (INIS)
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 G0W0, GW0 to partially self-consistent sc-GW0, 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 GW0-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
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.
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Graphical abstract: Gas-phase UV photoelectron spectrum of the thermal decomposition of 5-aminotetrazole (5ATZ), obtained at 245 oC, and mechanism underlying the thermal dissociation of 2H-5ATZ. Research highlights: → Electronic structure of 5ATZ studied by photoelectron spectroscopy. → Gas-phase 5-ATZ exists mainly as the 2H-tautomer. → Thermal decomposition of 5ATZ gives N2, NH2CN, HN3 and HCN, at 245 oC. → HCN can be originated from a carbene intermediate. - Abstract: The electronic properties and thermal decomposition of 5-aminotetrazole (5ATZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5ATZ, based on electron propagator methods, are produced in order to study the relative gas-phase tautomer population. The thermal decomposition results are rationalized in terms of intrinsic reaction coordinate (IRC) calculations. 5ATZ yields a HOMO ionization energy of 9.44 ± 0.04 eV and the gas-phase 5ATZ assumes mainly the 2H-form. The thermal decomposition of 5ATZ leads to the formation of N2, HN3 and NH2CN as the primary products, and HCN from the decomposition of a intermediate CH3N3 compound. The reaction barriers for the formation of HN3 and N2 from 2H-5ATZ are predicted to be ∼228 and ∼150 kJ/mol, at the G2(MP2) level, respectively. The formation of HCN and HNNH from the thermal decomposition of a CH3N3 carbene intermediate is also investigated.
Evaluation of electronic states of implanted materials by molecular orbital calculation
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In order to understand the effect of implanted atom in ceramics and metals on the sodium corrosion, the electronic structures of un-implanted and implanted materials were calculated using DV-Xα cluster method which was one of molecular orbital calculations. The calculated materials were β-Si3N4, α-SiC and β-SiC as ceramics, and f.c.c. Fe, b.c.c. Fe and b.c.c. Nb as metals. An Fe, Mo and Hf atom for ceramics, and N atom for metals were selected as implanted atoms. Consequently, it is expected that the corrosion resistance of β-Si3N4 is improved, because the ionic bonding reduced by the implantation. When the implanted atom is occupied at interstitial site in α-SiC and β-SiC, the ionic bonding reduced. Hence, there is a possibility to improve the corrosion resistance of α-SiC and β-SiC. It is clear that Hf is most effective element among implanted atoms in this study. As the covalent bond between N atom and surrounding Fe atoms increased largely in f.c.c. Fe by N implantation, it was expected that the corrosion resistance of f.c.c. Fe improved in liquid sodium. (J.P.N.)
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In order to study density of states (DOS) effects on the resistivity of liquid metals and alloys we derive a set of integral equations for these quantities so that this set satisfies the generalized optical theorem. The DOS is calculated up to second order in the scattering potential using renormalized propagators. The theory is applicable to weak scattering systems, for example, alkali and alkaline earth metals and, for example, to Li-Pb alloys for compositions where the mean free path is much larger that the average interatomic distance. From our numerical results we conclude that the Ziman equation for the resistivity should be multiplied by g2=N2(Esub(F))/N2sub(O)(Esub(F)) where N(Esub(F)) is the DOS at the Fermi level as calculated in our model and Nsub(O)(Esub(F)) is the free electron DOS. This solves the long standing problem of whether or not one should correct the Ziman equation by an effective mass correction. Our model is only valid for alloys consisting of atoms with a small difference in electronegativity. This is clearly shown in the results for the liquid Li-Pb system. Some of the existing resistivity theories for weak and intermediate scattering are examined in the light of our calculations. (author)
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...
Ab-initio Calculations of Accurate Electronic Properties of Wurzite AlN
Nwigboji, Ifeanyi; Malozovsky, Yuriy; Bagayoko, Diola; Bagayoko Research Group Team
2014-03-01
We present results from ab-initio, self consistent local density approximation (LDA) calculations of electronic and related properties of wurtzite Aluminum Nitride (w-AlN). Our non-relativistic computations employed the Ceperley and Alder LDA potential and the linear combination of atomic orbital (LCAO) formalism. The implementation of the LCAO formalism followed the Bagayoko, Zhao, and Williams' method as enhanced by Ekuma and Franklin (BZW-EF). The BZW-EF method verifiably obtains the minima of the occupied energies; these minima provide the most variationally and physically valid density functional theory (DFT) description of the ground states of materials under study. Our preliminary results for w-AlN show that w-AlN has a direct band gap of 5.82 eV at the Γ point. The preliminary energy bands were obtained with a basis set comprising 48 functions. None of the several, larger basis sets tested to date led to occupied energies lower than those obtained with the above 48. While most previous LDA calculations are 2 eV smaller or more than the experimental value of 5.9 eV that is in excellent agreement with our finding, considering the typical experimental uncertainty of 0.2 eV for absorption measurements on AlN. We also discuss our calculated density of states (DOS) and partial densities of states (pDOS).
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Incoherent Thomson scattering (ITS) provides a nonintrusive diagnostic for the determination of one-dimensional (1D) electron velocity distribution in plasmas. When the ITS spectrum is Gaussian its interpretation as a three-dimensional (3D) Maxwellian velocity distribution is straightforward. For more complex ITS line shapes derivation of the corresponding 3D velocity distribution and electron energy probability distribution function is more difficult. This article reviews current techniques and proposes an approach to making the transformation between a 1D velocity distribution and the corresponding 3D energy distribution. Previous approaches have either transformed the ITS spectra directly from a 1D distribution to a 3D or fitted two Gaussians assuming a Maxwellian or bi-Maxwellian distribution. Here, the measured ITS spectrum transformed into a 1D velocity distribution and the probability of finding a particle with speed within 0 and given value v is calculated. The differentiation of this probability function is shown to be the normalized electron velocity distribution function
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...
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Systematic electronic structure calculations have been performed for (CH3CN)n-(n=2-10) anion clusters with the hybrid B3LYP and non-hybrid PW91 density-functional methods in order to understand the stabilization mechanism of an acetonitrile dimer radical anion core by solvent molecules. Since the excess negative charge is mainly localized on N atoms in the dimer anion core, solvent acetonitrile molecules are bound to the N atoms by C-H...Nδ- hydrogen-bond-like attractive interaction with the binding energy per bond being about 10-13kcal/mol. Due to this stabilization mechanism, the anion cluster for n>=4-6 is stable with respect to the electron autodetachment. Geometry optimization was also carried out for the (CH3CN)6- anion cluster where an excess electron was internally trapped. The size dependence of the stabilization energy and vertical detachment energy for the (CH3CN)n- anion clusters is discussed
Study of electron-beam-pumped KrF laser kinetics and calculation of energy deposition
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The program of the electron-beam-pumped KrF laser kinetics has been developed. By using this program the relation of relaxation rate of upper laser level to the optimum output condition of the KrF laser is studied. It is expected that the laser output will be directly proportional to the relaxation rate under a given condition when the laser flux is near saturation. The numerical simulation showed that a rise (or drop) in pump rate is faster than that of the relaxation rate, the laser output rises (or drops) as well. The optimum condition of output is obtained. The pressure (5 ∼ 6 atm*), the pump power and the Ar, Kr, F2 mixture ratio are determined for the optimum condition. In order to study the energy deposition of the electron-beam-pumped KrF gas laser, the SANDYL and the ITS programs have been developed. The latter is the program with the axial magnetic field applied, while the former without any field. The energy depositions of two kinds of Ar/Kr/F2 mixtures at various pressures of the electron-beam-pumped cylindrical KrF laser are calculated with the SANDYL program. The results show that under the same conditions, the energy deposition with the axial magnetic field applied is 3 times larger than that without any magnetic field. The energy depositions of two kinds of Ar/Kr/F2
Meyer, Mathieu; Schuett, Carsten; Werner, Elisabeth M.
2013-01-01
An affine invariant point on the class of convex bodies in R^n, endowed with the Hausdorff metric, is a continuous map p which is invariant under one-to-one affine transformations A on R^n, that is, p(A(K))=A(p(K)). We define here the new notion of dual affine point q of an affine invariant point p by the formula q(K^{p(K)})=p(K) for every convex body K, where K^{p(K)} denotes the polar of K with respect to p(K). We investigate which affine invariant points do have a dual point, whether this ...
Fan affinity laws from a collision model
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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)
Electron Attachment to DNA and RNA Nucleobases: An EOMCC Investigation
Dutta, Chintya Kumar; Vaval, Nayana; Pal, Sourav
2014-01-01
We report a benchmark theoretical investigation of both adiabatic and vertical electron affinities of five DNA and RNA nucleobases: adenine, guanine, cytosine, thymine and uracil using state-of-the-art equation of motion coupled cluster (EOMCC) method. We have calculated the vertical electron affinity values of first five electron attached states of the DNA and RNA nucleobases and only the first electron attached state is found to be energetically accessible in gas phase. An analysis of the natural orbitals shows that the first electron attached states of uracil and thymine are valence-bound type and undergo significant structural changes on attachment of excess electron, which is reflected in the deviation of the adiabatic electron affinity from the vertical one. On the other hand, the first electron attached state of cytosine, adenine and guanine are dipole-bound type and their structure remain unaffected on attachment of an extra electron, which results in small deviation of adiabatic electron affinity fro...
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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.)
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Quantum mechanical ab initio calculation constitutes the biggest portion of the computer time in material science and chemical science simulations. As a computer center like NERSC, to better serve these communities, it will be very useful to have a prediction for the future trends of ab initio calculations in these areas. Such prediction can help us to decide what future computer architecture can be most useful for these communities, and what should be emphasized on in future supercomputer procurement. As the size of the computer and the size of the simulated physical systems increase, there is a renewed interest in using the real space grid method in electronic structure calculations. This is fueled by two factors. First, it is generally assumed that the real space grid method is more suitable for parallel computation for its limited communication requirement, compared with spectrum method where a global FFT is required. Second, as the size N of the calculated system increases together with the computer power, O(N) scaling approaches become more favorable than the traditional direct O(N3) scaling methods. These O(N) methods are usually based on localized orbital in real space, which can be described more naturally by the real space basis. In this report, the author compares the real space methods versus the traditional plane wave (PW) spectrum methods, for their technical pros and cons, and the possible of future trends. For the real space method, the author focuses on the regular grid finite different (FD) method and the finite element (FE) method. These are the methods used mostly in material science simulation. As for chemical science, the predominant methods are still Gaussian basis method, and sometime the atomic orbital basis method. These two basis sets are localized in real space, and there is no indication that their roles in quantum chemical simulation will change anytime soon. The author focuses on the density functional theory (DFT), which is the most
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Variational minimization of the ground-state energy as a function of the two-electron reduced density matrix (2-RDM), constrained by necessary N-representability conditions, provides a polynomial-scaling approach to studying strongly correlated molecules without computing the many-electron wave function. Here we introduce a route to enhancing necessary conditions for N representability through rank restriction of the 2-RDM. Rather than adding computationally more expensive N-representability conditions, we directly enhance the accuracy of two-particle (2-positivity) conditions through rank restriction, which removes degrees of freedom in the 2-RDM that are not sufficiently constrained. We select the rank of the particle-hole 2-RDM by deriving the ranks associated with model wave functions, including both mean-field and antisymmetrized geminal power (AGP) wave functions. Because the 2-positivity conditions are exact for quantum systems with AGP ground states, the rank of the particle-hole 2-RDM from the AGP ansatz provides a minimum for its value in variational 2-RDM calculations of general quantum systems. To implement the rank-restricted conditions, we extend a first-order algorithm for large-scale semidefinite programming. The rank-restricted conditions significantly improve the accuracy of the energies; for example, the percentages of correlation energies recovered for HF, CO, and N2 improve from 115.2%, 121.7%, and 121.5% without rank restriction to 97.8%, 101.1%, and 100.0% with rank restriction. Similar results are found at both equilibrium and nonequilibrium geometries. While more accurate, the rank-restricted N-representability conditions are less expensive computationally than the full-rank conditions.
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
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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
The calculation of mean energy for electron beam in the energy range of radio therapy in light media
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A Gaussian distribution for electron energy is deduced by Fokker-Planck approximation to the Boltzmann equation for high-energy electrons penetrating in multi-constituents media, then a recursion-iteration algorithm for the mean energy calculation of high-energy electron beam is obtained after introducing the modified CSDA mean energy and using Yang's multiple scattering theory. Some calculational results of this algorithm are also given in the article, and compared with corresponding data of Monte Carlo simulations and experimental measurements. The comparison shows that the algorithm can precisely predict the mean energy of high-energy electron beam penetrating in light media. Furthermore, two common formulae for electron beam mean energy calculation in radiotherapy dose algorithms. i.e., the Harder formula and Brahme formula, are discussed, and a more accurate semi-empirical formula is recommended as well
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.
The structural and electronic properties of amorphous HgCdTe from first-principles calculations
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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)
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.
Electronic Structure Calculations and Adaptation Scheme in Multi-core Computing Environments
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Seshagiri, Lakshminarasimhan; Sosonkina, Masha; Zhang, Zhao
2009-05-20
Multi-core processing environments have become the norm in the generic computing environment and are being considered for adding an extra dimension to the execution of any application. The T2 Niagara processor is a very unique environment where it consists of eight cores having a capability of running eight threads simultaneously in each of the cores. Applications like General Atomic and Molecular Electronic Structure (GAMESS), used for ab-initio molecular quantum chemistry calculations, can be good indicators of the performance of such machines and would be a guideline for both hardware designers and application programmers. In this paper we try to benchmark the GAMESS performance on a T2 Niagara processor for a couple of molecules. We also show the suitability of using a middleware based adaptation algorithm on GAMESS on such a multi-core environment.
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.
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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.
Density functional calculation of many-electron systems in cartesian coordinate grid
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...
Energy Technology Data Exchange (ETDEWEB)
Singh, David J [ORNL; Safa-Sefat, Athena [ORNL; McGuire, Michael A [ORNL; Sales, Brian C [ORNL; Mandrus, David [ORNL; VanBebber, L. H. [University of Tennessee, Knoxville (UTK); Keppens, Veerle [University of Tennessee, Knoxville (UTK)
2009-01-01
We report single crystal synthesis, specific heat and resistivity measurements and electronic structure calculations for BaCr2As2. This material is a metal with itinerant antiferromagnetism, similar to the parent phases of Fe-based high temperature superconductors, but differs in magnetic order. Comparison of bare band structure density of states and the low temperature specific heat implies a mass renormalization of 2. BaCr2As2 shows stronger transition metal - pnictogen covalency than the Fe compounds, and in this respect is more similar to BaMn2As2. This provides an explanation for the observation that Ni and Co doping is effective in the Fe-based superconductors, but Cr or Mn doping is not.
Is C50 a superaromat? Evidence from electronic structure and ring current calculations.
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
Polfus, Jonathan M; Bjørheim, Tor S; Norby, Truls; Haugsrud, Reidar
2012-09-01
The nitrogen related defect chemistry and electronic structure of wide band gap oxides are investigated by density functional theory defect calculations of N(O)(q), NH(O)(×), and (NH2)(O)(·) as well as V(O)(··) and OH(O)(·) in MgO, CaO, SrO, Al(2)O(3), In(2)O(3), Sc(2)O(3), Y(2)O(3), La(2)O(3), TiO(2), SnO(2), ZrO(2), BaZrO(3), and SrZrO(3). The N(O)(q) acceptor level is found to be deep and the binding energy of NH(O)(×) with respect to N(O)' and (OH(O)(·) is found to be significantly negative, i.e. binding, in all of the investigated oxides. The defect structure of the oxides was found to be remarkably similar under reducing and nitriding conditions (1 bar N(2), 1 bar H(2) and 1 × 10(-7) bar H(2)O): NH(O)(×) predominates at low temperatures and [N(O)'] = 2[V(O)(··) predominates at higher temperatures (>900 K for most of the oxides). Furthermore, we evaluate how the defect structure is affected by non-equilibrium conditions such as doping and quenching. In terms of electronic structure, N(O)' is found to introduce isolated N-2p states within the band gap, while the N-2p states of NH(O)(×) are shifted towards, or overlap with the VBM. Finally, we assess the effect of nitrogen incorporation on the proton conducting properties of oxides and comment on their corrosion resistance in nitriding atmospheres in light of the calculated defect structures. PMID:22828729
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.
Structural determinants of sigma receptor affinity
International Nuclear Information System (INIS)
The structural determinants of sigma receptor affinity have been evaluated by examining a wide range of compounds related to opioids, neuroleptics, and phenylpiperidine dopaminergic structures for affinity at sigma receptor-binding sites labeled with (+)-[3H]3-PPP. Among opioid compounds, requirements for sigma receptor affinity differ strikingly from the determinants of affinity for conventional opiate receptors. Sigma sites display reverse stereoselectivity to classical opiate receptors. Multi-ringed opiate-related compounds such as morphine and naloxone have negligible affinity for sigma sites, with the highest sigma receptor affinity apparent for benzomorphans which lack the C ring of opioids. Highest affinity among opioids and other compounds occurs with more lipophilic N-substituents. This feature is particularly striking among the 3-PPP derivatives as well as the opioids. The butyrophenone haloperidol is the most potent drug at sigma receptors we have detected. Among the series of butyrophenones, receptor affinity is primarily associated with the 4-phenylpiperidine moiety. Conformational calculations for various compounds indicate a fairly wide range of tolerance for distances between the aromatic ring and the amine nitrogen, which may account for the potency at sigma receptors of structures of considerable diversity. Among the wide range of structures that bind to sigma receptor-binding sites, the common pharmacophore associated with high receptor affinity is a phenylpiperidine with a lipophilic N-substituent
Structural determinants of sigma receptor affinity
Energy Technology Data Exchange (ETDEWEB)
Largent, B.L.; Wikstroem, H.G.; Gundlach, A.L.; Snyder, S.H.
1987-12-01
The structural determinants of sigma receptor affinity have been evaluated by examining a wide range of compounds related to opioids, neuroleptics, and phenylpiperidine dopaminergic structures for affinity at sigma receptor-binding sites labeled with (+)-(/sup 3/H)3-PPP. Among opioid compounds, requirements for sigma receptor affinity differ strikingly from the determinants of affinity for conventional opiate receptors. Sigma sites display reverse stereoselectivity to classical opiate receptors. Multi-ringed opiate-related compounds such as morphine and naloxone have negligible affinity for sigma sites, with the highest sigma receptor affinity apparent for benzomorphans which lack the C ring of opioids. Highest affinity among opioids and other compounds occurs with more lipophilic N-substituents. This feature is particularly striking among the 3-PPP derivatives as well as the opioids. The butyrophenone haloperidol is the most potent drug at sigma receptors we have detected. Among the series of butyrophenones, receptor affinity is primarily associated with the 4-phenylpiperidine moiety. Conformational calculations for various compounds indicate a fairly wide range of tolerance for distances between the aromatic ring and the amine nitrogen, which may account for the potency at sigma receptors of structures of considerable diversity. Among the wide range of structures that bind to sigma receptor-binding sites, the common pharmacophore associated with high receptor affinity is a phenylpiperidine with a lipophilic N-substituent.
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)
Calculated Electronic and Magnetic Structure of Screw Dislocations in Alpha Iron
Energy Technology Data Exchange (ETDEWEB)
Odbadrakh, Khorgolkhuu [ORNL; Rusanu, Aurelian [ORNL; Stocks, George Malcolm [ORNL; Samolyuk, German D [ORNL; Eisenbach, Markus [ORNL; Wang, Yang [Pittsburgh Supercomputing Center; Nicholson, Don M [ORNL
2011-01-01
Local atomic magnetic moments in crystalline Fe are perturbed by the presence of dislocations. The effects are most pronounced near the dislocation core and decay slowly as the strain field of the dislocation decreases with distance. We have calculated the local moments using the Locally Self-consistent Multiple Scattering (LSMS) method for an 1848 atom supercell containing a screw- dislocation quadrupole. The atomic positions were determined by relaxation with an embedded atom force field. Finite size effects are found to be significant for this small cell size indicating that dislocation cores affect the electronic structure and magnetic moments of neighboring dislocations. The influence of neighboring dislocations point to a need to study individual dislocations from first principles just as they appear amidst surrounding atoms in large scale classical force field simulations. An approach for the use of the LSMS to calculate local moments in sub-volumes of large atomic configurations generated in the course of classical MD simulation of dislocation dynamics is discussed.
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.)
DFT calculations on atom-specific electronic properties of G/SiC(0001)
Kajihara, M.; Suzuki, T.; Shahed, S. M. F.; Komeda, T.; Minamitani, E.; Watanabe, S.
2016-05-01
We investigate the atom-specific interfacial electronic properties of the epitaxial graphene on Si-terminated SiC substrate using density functional theory (DFT) calculation with van der Waals interaction correction, focusing on the dependency of the local electronic state on the chemical environment. The band structure projected on the respective atomic orbitals of the carbon atoms in the buffer layer and uppermost Si atoms demonstrates that the dangling bonds of these atoms form band structures around the Fermi level. The contribution of each atom to the dangling bond states strongly depends on the chemical environment, i.e., the presence/absence of the interlayer Si-C covalent bond. This difference also affects the atom-specific local density of states of the top-layer graphene through its interaction with the substrate/buffer layer. We demonstrate that the bias voltage dependency of the scanning tunneling spectroscopy (STS) mapping image clearly reflects the presence of the dangling bonds of the buffer layer carbon or uppermost Si atom in the substrate, which would enable the detection of the buried dangling bond with an atomic spatial resolution via STS.
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
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.)
Magnetic and electronic properties of Cu1-xFexO from first principles calculations
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.
Mikajlo, E A; Ford, M J
2003-01-01
This paper presents an experimental measurement of the electronic structure of Na sub 2 O in the solid phase using electron momentum spectroscopy and compares the results with ab initio calculations performed within the linear combination of atomic orbitals (LCAO) approximation. While Hartree-Fock (HF) can reproduce elastic properties we find it overestimates splitting of the oxygen valence bands by around 30% and the width of the O 2p band by a factor of 2. Our experimental values are 15.85 +- 0.2 and 0.6 +- 0.2 eV for these two quantities, respectively. Density functional methods are significantly better, with the hybrid functional PBE0 predicting the oxygen bandgap to within the experimental error. PBE0 also gives the best estimate of the Na core level energies. In contrast, HF performs best for the splitting between the oxygen and sodium bands. Our experimental values of 32.85 +- 0.2 and 27.45 +- 0.2 eV for the Na 2p-Na 2s and O 2p-Na 2p splittings agree well with previous measurements. Distribution of el...
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)
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
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.
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.
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.
International Nuclear Information System (INIS)
The anion photoelectron (PE) spectra of EuH− and the PE spectrum of overlapping EuOH− and EuO− 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 8Σ− anion ground states arising from the 4f7σ6s2 superconfiguration to the close-lying neutral 9Σ− and 7Σ− states arising from the 4f7σ6s superconfiguration are observed spaced by an energy interval similar to the free Eu+ [4f76s] 9S - 7S 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− photodetachment is complicated by the likely presence of two energetically competitive electronic states of EuO− populating the ion beam. However, based on the calculated relative energies of the close-lying anion states arising from the 4f7σ6s and 4f6σ6s2 configurations and the relative energies of the one-electron accessible 4f7 and 4f6σ6s 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 4f6σ6s2 7Σ− and 4f7σ6s7Σ− 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 4f6 occupancy
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 ...... the dissociation energy D0-degrees = 414.2 +/- 14 kJ mol-1 for YC(g), and a standard heat of formation DELTAH(f,298.15)-degrees = 708.1 +/- 16 kJ mol-1....
Full potential calculations on the electron bandstructures of Sphalerite, Pyrite and Chalcopyrite
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.
International Nuclear Information System (INIS)
The atomic scattering factors of fast electrons at zero angle of incidence of an electron beam, fel(0), are calculated for neutral atoms with Z = 1−54, using the mean-square radii of electron-density distributions in atoms and ions, derived on the basis of the Hartree-Fock wave functions. The values of fel(0) have been calculated for the first time for some positive and negative ions. The obtained values of fel(0) were used to determine the mean inner potentials V0 of metallic, covalent, and ionic crystals. The calculated values of V0 are compared with the experimental data in the literature. The values of V0 calculated for III–V and II–VI compounds are reported.
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....
International Nuclear Information System (INIS)
One calculated four certain modifications of SrZrO3 crystal of various symmetry: a cubic one, a tetragonal one and two orthorhombic ones, by the density functional technique in the basis of linear combination of atomic orbitals. One carried out comparison analysis of electron properties of the investigated crystals based on the calculated band structures and distribution densities of electron states (the complete ones and atomic state designed ones). The calculation base relative stability of different modifications correlates adequately with the experimental data on phase transitions in SrZrO3 crystal: less symmetric low-temperature modifications are more stable ones
Yousfi, M.; Robin-Jouan, P.; Kanzari, Z.
2008-05-01
The critical electric fields of hot SF6 are calculated for large temperature and pressure ranges (300 K to 3000 K from 1 bar to several bars). Calculations are based on a multi-term electron Boltzmann equation solution which needs the knowledge of electron-gas collision cross sections for ten SF6 dissociation products. The collision cross sections are fitted using an electron-swarm unfolding technique. These critical fields are then used to predict the circuit breaker behaviours during the SF6 recovery phase.
International Nuclear Information System (INIS)
The weighted total cross-sections (WTCS) theory is used to calculate electron impact excitation, ionization and dissociation cross-sections and rate coefficients of OH, H2, OH+, H2+, OH- and H2- diatomic molecules in the temperature range 1500-15000 K. Calculations are performed for H2(X, B, C), OH(X, A, B), H2+(X), OH+(X, a, A, b, c), H2-(X) and OH-(X) electronic states for which Dunham coefficients are available. Rate coefficients are calculated from WTCS assuming Maxwellian energy distribution functions for electrons and heavy particles. One and 2 temperatures (θe and θg respectively for electron and heavy particles kinetic temperatures) results are presented and fitting parameters (a, b and c) are given for each reaction rate coefficient: k(θ) a(θb)exp(-c/θ). (authors)
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.
International Nuclear Information System (INIS)
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.
International Nuclear Information System (INIS)
Density functional theory (DFT) is the most widely used ab initio method in material simulations. It accounts for 75% of the NERSC allocation time in the material science category. The DFT can be used to calculate the electronic structure, the charge density, the total energy and the atomic forces of a material system. With the advance of the HPC power and new algorithms, DFT can now be used to study thousand atom systems in some limited ways (e.g, a single selfconsistent calculation without atomic relaxation). But there are many problems which either requires much larger systems (e.g, >100,000 atoms), or many total energy calculation steps (e.g. for molecular dynamics or atomic relaxations). Examples include: grain boundary, dislocation energies and atomic structures, impurity transport and clustering in semiconductors, nanostructure growth, electronic structures of nanostructures and their internal electric fields. Due to the O(N3) scaling of the conventional DFT algorithms (as implemented in codes like Qbox, Paratec, Petots), these problems are beyond the reach even for petascale computers. As the proposed petascale computers might have millions of processors, new computational paradigms and algorithms are needed to solve the above large scale problems. In particular, O(N) scaling algorithms with parallelization capability up to millions of processors are needed. For a large material science problem, a natural approach to achieve this goal is by divide-and-conquer method: to spatially divide the system into many small pieces, and solve each piece by a small local group of processors. This solves the O(N) scaling and the parallelization problem at the same time. However, the challenge of this approach is for how to divide the system into small pieces and how to patch them up without the trace of the spatial division. Here, we present a linear scaling 3 dimensional fragment (LS3DF) method which uses a novel division-patching scheme that cancels out the artificial
Nishioka, Hirotaka; Ando, Koji
2011-05-01
By making use of an ab initio fragment-based electronic structure method, fragment molecular orbital-linear combination of MOs of the fragments (FMO-LCMO), developed by Tsuneyuki et al. [Chem. Phys. Lett. 476, 104 (2009)], 10.1016/j.cplett.2009.05.069, we propose a novel approach to describe long-distance electron transfer (ET) in large system. The FMO-LCMO method produces one-electron Hamiltonian of whole system using the output of the FMO calculation with computational cost much lower than conventional all-electron calculations. Diagonalizing the FMO-LCMO Hamiltonian matrix, the molecular orbitals (MOs) of the whole system can be described by the LCMOs. In our approach, electronic coupling TDA of ET is calculated from the energy splitting of the frontier MOs of whole system or perturbation method in terms of the FMO-LCMO Hamiltonian matrix. Moreover, taking into account only the valence MOs of the fragments, we can considerably reduce computational cost to evaluate TDA. Our approach was tested on four different kinds of model ET systems with non-covalent stacks of methane, non-covalent stacks of benzene, trans-alkanes, and alanine polypeptides as their bridge molecules, respectively. As a result, it reproduced reasonable TDA for all cases compared to the reference all-electron calculations. Furthermore, the tunneling pathway at fragment-based resolution was obtained from the tunneling current method with the FMO-LCMO Hamiltonian matrix.
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
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
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
International Nuclear Information System (INIS)
In recent decades, cancer has been one of the main ever increasing causes of death in developed countries. In order to fulfill the aforementioned considerations different techniques have been used, one of which is Monte Carlo simulation technique. High accuracy of the Monte Carlo simulation has been one of the main reason for its wide spread application. In this study, MCNP-4C code was employed to simulate electron mode of the Neptun 10 PC Linac, dosimetric quantities for conventional fields have also been both measured and calculated. Although Neptun 10 PC Linac is no longer licensed for installation in European and some other countries but regrettably nearly 10 of them have been installed in different centers around the country and are in operation. Therefore, in this circumstance, to improve the accuracy of treatment planning, Monte Carlo simulation for Neptun 10 PC was recognized as a necessity. Simulated and measured values of depth dose curves, off axis dose distributions for 6 , 8 and 10 MeV electrons applied for four different size fields, 6 x 6 cm2, 10 x 10 cm2, 15 x 15 cm2 and 20 x 20 cm2 were obtained. The measurements were carried out by a Welhofer-Scanditronix dose scanning system, Semiconductor Detector and Ionization Chamber. The results of this study have revealed that the values of two main dosimetric quantities depth dose curves and off axis dose distributions, acquired by MCNP-4C simulation and the corresponding values achieved by direct measurements are in a very good agreement (within 1% to 2% difference). In general, very good consistency of simulated and measured results, is a good proof that the goal of this work has been accomplished. In other word where measurements of some parameters are not practically achievable, MCNP-4C simulation can be implemented confidently. (author)
International Nuclear Information System (INIS)
Graphical abstract: UV photoelectron spectrum of the gas-phase thermal decomposition of 5-methyltetrazole (5MTZ), obtained at 195 °C, mechanism and potential energy diagram underlying the thermal dissociation of 5MTZ. Highlights: ► Gas-phase 5-methyltetrazole exists mainly as the 2H-tautomer. ► Thermal decomposition of 5MTZ gives N2, CH3CN and HCN, at 250 °C. ► HCN is formed from secondary reactions. - Abstract: The electronic properties and thermal decomposition of 5-methyltetrazole (5MTZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5MTZ, based on electron propagator methods, are produced in order to study the relative tautomer population. The thermal decomposition results are rationalized in terms of G2(MP2) results. 5MTZ yields a HOMO ionization energy of 10.82 ± 0.04 eV and the gas-phase 5MTZ assumes predominantly the 2H-form. Its gas-phase thermal decomposition starts at ca. 195 °C and leads to the formation of N2,CH3CN and HCN. N2 is formed from two competing routes, involving 150.2 and 126.2 kJ/mol energy barriers, from 2H- and 1H-5MTZ, respectively. CH3CN is formed also from two competing pathways, requiring activation energies of 218.3 (2H-5MTZ) and 198.6 kJ/mol (1H-5MTZ). Conclusions are also drawn in order to explain the formation of HCN from secondary reactions in the thermal decomposition process.
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.
Monte Carlo calculation of electron initiated impact ionization in bulk zinc-blende and wurtzite GaN
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.
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.
Radiation field calculation of ventilation duct for 3-MeV electron irradiation accelerator
International Nuclear Information System (INIS)
Background: Ozone will be produced when the accelerator runs. Because ozone can cause corrosive damage to metal, ventilation duct has to be set in the irradiation room to discharge ozone. Purpose: Photons go into the ventilation duct, and then produce additional radiation. To do the quantitative assessment of radiation field at the outlet of duct, the simulate calculation of radiation doses at the outlet has been done. Methods: The Monte Carlo code of MCNP can analog the electronic and photon transport, so that using MCNP can solve the problem. Results: The result shows that the location and the number of backscattered interface of duct significantly affect the dosage rate while the size of duct doesn't. Increasing a backscatter interface can lower dosage rate attenuation about three orders of magnitude. The dosage rate under the target is two orders of magnitude than that in the comer. The setting project of duct is drawn and the ratio of length and depth has been optimized. The duct should be about 3 m long and 80 cm deep when the multi-tortuous duct is placed under the target, and U-shaped duct should be about 6 m long and l m deep when it is set at the comer of irradiation room. Conclusions: In order to reduce dosage rates and economic costs, the shape of duct and the location of duct are designed critically. And according to the actual situation, the project is flexible. (authors)
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 ...
Electronic spectra and DFT calculations of some pyrimido[1,2-a]benzimidazole derivatives
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.
Pressure induced electronic and optical properties of rutile SnO2 by first principle calculations
Bakht, Khush; Mahmood, Tariq; Ahmed, Maqsood; Abid, Kamran
2016-02-01
Tin dioxide (SnO2) is the most important semiconductor material due to its large number of technological applications. In this work we carried out the electronic and optical properties under pressure of rutile SnO2. The ultra-soft pseudopotential method is used by employing the local density approximation functional proposed by Ceperley-Alder and Perdew-Zunger to calculate the exchange correlation potential within the framework of density functional theory. Firstly we optimized the structure to obtain the ground state energy of the system with the increase of cutoff energy (Fig. 1 (b)). The investigated band structure and density of states show that energy bandgap is increasing with the increase of pressure due to the movement of valence bands from higher to low energy levels and the conduction bands from lower to higher energy levels respectively (Fig. 1 (a)). The effect of pressure on lattice constants demonstrates the increase in lattice constants. Optical properties, comprising refractive index, dielectric function, absorption and energy loss spectrum are investigated. The obtained results are in good agreement with the previous reported theoretical and experimental results.
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)
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.
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
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.
Ab-Initio Calculations of the Electronic Properties of Boron Nitride
Stewart, Anthony; Khamala, Bethuel; Hart, Daniel; Bagayoko, Diola
2014-03-01
The potential of Boron Nitride (BN) in nanotechnology is tremendous. BN in its bulk form has a wide band gap with excellent thermal and chemical stability. BN structures can be tailored using various techniques in order to obtain desired materials properties. The State-of-the-art Proton Exchange Membrane Fuel Cell (PEMFCs) technology exploits graphitized carbon as a support for platinum-type catalysts. However, some forms of carbon are susceptible to long-term durability issues such as corrosion which is a detriment to fuel cell performance and viability. Novel non-carbon supports such as BN may provide a pathway for addressing the durability and performance issues associated with carbon support materials. We present preliminary theoretical studies, using an linear combination of atomic orbital (LCAO) quantum chemistry package from Ames Laboratory, of the electronic properties of this potentially important material. Our calculated band gap of 6.48 eV for the cubic structure, obtained with an LDA potential and the BZW-EF method, is in agreement with experiment. LASIGMA/ NNSA_MSIP.
Development of a GPU-based Monte Carlo dose calculation code for coupled electron-photon transport
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 .
International Nuclear Information System (INIS)
Full text: From measurements taken for a wide range of different applicators, field shapes and electron beam energies, the effect on the output factor and virtual source to skin distance was graphed as a family of curves. By calculating the percentage ratio of the effective treated area to the applicator area, a relationship of the output correction factor for the specific applicator and electron beam energy was graphed and an equation describing a line of best fit calculated. The effective area calculated on the Theratronics Theraplan computer system may also be used to derive a graph describing the effective source to skin distance that is characteristic to electron beam energy only. To automate the process, all graphs were computerised and included as a spreadsheet lookup routine for use by the treatment planning staff
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.
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.
Relative Binding Affinities of Monolignols to Horseradish Peroxidase.
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