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-
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
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
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
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
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)
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
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
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
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
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...
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.
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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.)
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.
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
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
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
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
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.)
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
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
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
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
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
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)
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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.
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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.
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
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...
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
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
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...
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
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
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
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
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)
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.
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
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
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
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.
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.
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
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.
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
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
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
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)
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%.
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
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
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
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
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
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
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
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
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...
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
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
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
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
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.
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
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
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
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
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
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
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...