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Sample records for calculated electron affinities

  1. Excited state electron affinity calculations for aluminum

    Science.gov (United States)

    Hussein, Adnan Yousif

    2017-08-01

    Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states (3s^23p^2)^1D and (3s3p^3){^5}{S}° relative to the (3s^23p)^2P° and (3s3p^2)^4P respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for ^1D state is 78.675(3) meV. Detailed Calculations on the ^5S°c state reveals that is 1216.8166(3) meV below the ^4P state.

  2. Permanent and induced dipole requirements in ab initio calculations of electron affinities of polar molecules

    International Nuclear Information System (INIS)

    Garrett, W.R.

    1979-01-01

    Through the use of a molecular pseudopotential method, we determine the a approximate magnitudes of errors that result when electron affinity determinations of polar negative ions are made through ab initio calculations in which the use of a given basis set yields inappropriate values for permanent and induced dipole moments of the neutral molecule. These results should prove useful in assessing the adequacy of basis sets in ab initio calculations of molecular electron affinities for simple linear polar molecules

  3. Molecular electron affinities

    International Nuclear Information System (INIS)

    Fukuda, E.K.

    1983-01-01

    Molecular electron affinities have historically been difficult quantities to measure accurately. These difficulties arise from differences in structure between the ion and neutral as well as the existence of excited negative ion states. To circumvent these problems, relative electron affinities were determined in this dissertation by studying equilibrium electron transfer reactions using a pulsed ion cyclotron resonance (ICR) spectrometer. Direct measurement of ion and neutral concentrations for reactions of the general type, A - + B = B - + A, allow calculation of the equilibrium constant and, therefore, the free energy change. The free energy difference is related to the difference in electron affinities between A and B. A relative electron affinity scale covering a range of about 45 kcal/mol was constructed with various substituted p-benzoquinones, nitrobenzenes, anhydrides, and benzophenones. To assign absolute electron affinities, various species with accurately known electron affinities are tied to the scale via ion-cyclotron double resonance bracketing techniques. After the relative scale is anchored to these species with well-known electron affinities, the scale is then used as a check on other electron affinity values as well as generating new electron affinity values. Many discrepancies were found between the electron affinities measured using the ICR technique and previous literature determinations

  4. Electron affinities: theoretical

    International Nuclear Information System (INIS)

    Kaufman, J.J.

    1976-01-01

    A brief description is given of the conceptual background and formalism of the various ab-initio and semi-ab-initio quantum computational techniques for calculating atomic and molecular electron affinities: Hartree--Fock--Roothaan SCF, configuration interaction (CI), multiconfiguration SCF (MC-SCF), Bethe--Goldstone, superposition of configurations (SOC), ab-initio effective core model potentials, Xα-MS, plus other less common methods. Illustrative and comparative examples of electron affinities calculated by these various methods are presented

  5. In search for an optimal methodology to calculate the valence electron affinities of temporary anions.

    Science.gov (United States)

    Puiatti, Marcelo; Vera, D Mariano A; Pierini, Adriana B

    2009-10-28

    Recently, we have proposed an approach for finding the valence anion ground state, based on the stabilization exerted by a polar solvent; the methodology used standard DFT methods and relatively inexpensive basis sets and yielded correct electron affinity (EA) values by gradually decreasing the dielectric constant of the medium. In order to address the overall performance of the new methodology, to find the best conditions for stabilizing the valence state and to evaluate its scope and limitations, we gathered a pool of 60 molecules, 25 of them bearing the conventional valence state as the ground anion and 35 for which the lowest anion state found holds the extra electron in a diffuse orbital around the molecule (non valence state). The results obtained by testing this representative set suggest a very good performance for most species having an experimental EA less negative than -3.0 eV; the correlation at the B3LYP/6-311+G(2df,p) level being y = 1.01x + 0.06, with a correlation index of 0.985. As an alternative, the time dependent DFT (TD-DFT) approach was also tested with both B3LYP and PBE0 functionals. The methodology we proposed shows a comparable or better accuracy with respect to TD-DFT, although the TD-DFT approach with the PBE0 functional is suggested as a suitable estimate for species with the most negative EAs (ca.-2.5 to -3.5 eV), for which stabilization strategies can hardly reach the valence state. As an application, a pool of 8 compounds of key biological interest with EAs which remain unknown or unclear were predicted using the new methodology.

  6. The correlation of cathodic peak potentials of vitamin K(3) derivatives and their calculated electron affinities. The role of hydrogen bonding and conformational changes.

    Science.gov (United States)

    Nasiri, Hamid Reza; Panisch, Robin; Madej, M Gregor; Bats, Jan W; Lancaster, C Roy D; Schwalbe, Harald

    2009-06-01

    2-methyl-1,4-naphtoquinone 1 (vitamin K(3), menadione) derivatives with different substituents at the 3-position were synthesized to tune their electrochemical properties. The thermodynamic midpoint potential (E(1/2)) of the naphthoquinone derivatives yielding a semi radical naphthoquinone anion were measured by cyclic voltammetry in the aprotic solvent dimethoxyethane (DME). Using quantum chemical methods, a clear correlation was found between the thermodynamic midpoint potentials and the calculated electron affinities (E(A)). Comparison of calculated and experimental values allowed delineation of additional factors such as the conformational dependence of quinone substituents and hydrogen bonding which can influence the electron affinities (E(A)) of the quinone. This information can be used as a model to gain insight into enzyme-cofactor interactions, particularly for enzyme quinone binding modes and the electrochemical adjustment of the quinone motif.

  7. Calculation of protein-ligand binding affinities.

    Science.gov (United States)

    Gilson, Michael K; Zhou, Huan-Xiang

    2007-01-01

    Accurate methods of computing the affinity of a small molecule with a protein are needed to speed the discovery of new medications and biological probes. This paper reviews physics-based models of binding, beginning with a summary of the changes in potential energy, solvation energy, and configurational entropy that influence affinity, and a theoretical overview to frame the discussion of specific computational approaches. Important advances are reported in modeling protein-ligand energetics, such as the incorporation of electronic polarization and the use of quantum mechanical methods. Recent calculations suggest that changes in configurational entropy strongly oppose binding and must be included if accurate affinities are to be obtained. The linear interaction energy (LIE) and molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) methods are analyzed, as are free energy pathway methods, which show promise and may be ready for more extensive testing. Ultimately, major improvements in modeling accuracy will likely require advances on multiple fronts, as well as continued validation against experiment.

  8. Assessment of Density-Functional Tight-Binding Ionization Potentials and Electron Affinities of Molecules of Interest for Organic Solar Cells Against First-Principles GW Calculations

    Directory of Open Access Journals (Sweden)

    Ala Aldin M. H. M. Darghouth

    2015-12-01

    Full Text Available Ionization potentials (IPs and electron affinities (EAs are important quantities input into most models for calculating the open-circuit voltage (Voc of organic solar cells. We assess the semi-empirical density-functional tight-binding (DFTB method with the third-order self-consistent charge (SCC correction and the 3ob parameter set (the third-order DFTB (DFTB3 organic and biochemistry parameter set against experiments (for smaller molecules and against first-principles GW (Green’s function, G, times the screened potential, W calculations (for larger molecules of interest in organic electronics for the calculation of IPs and EAs. Since GW calculations are relatively new for molecules of this size, we have also taken care to validate these calculations against experiments. As expected, DFTB is found to behave very much like density-functional theory (DFT, but with some loss of accuracy in predicting IPs and EAs. For small molecules, the best results were found with ΔSCF (Δ self-consistent field SCC-DFTB calculations for first IPs (good to ± 0.649 eV. When considering several IPs of the same molecule, it is convenient to use the negative of the orbital energies (which we refer to as Koopmans’ theorem (KT IPs as an indication of trends. Linear regression analysis shows that KT SCC-DFTB IPs are nearly as accurate as ΔSCF SCC-DFTB eigenvalues (± 0.852 eV for first IPs, but ± 0.706 eV for all of the IPs considered here for small molecules. For larger molecules, SCC-DFTB was also the ideal choice with IP/EA errors of ± 0.489/0.740 eV from ΔSCF calculations and of ± 0.326/0.458 eV from (KT orbital energies. Interestingly, the linear least squares fit for the KT IPs of the larger molecules also proves to have good predictive value for the lower energy KT IPs of smaller molecules, with significant deviations appearing only for IPs of 15–20 eV or larger. We believe that this quantitative analysis of errors in SCC-DFTB IPs and EAs may be of

  9. Electronics Environmental Benefits Calculator

    Data.gov (United States)

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

  10. Dose calculation for electrons

    International Nuclear Information System (INIS)

    Hirayama, Hideo

    1995-01-01

    The joint working group of ICRP/ICRU is advancing the works of reviewing the ICRP publication 51 by investigating the data related to radiation protection. In order to introduce the 1990 recommendation, it has been demanded to carry out calculation for neutrons, photons and electrons. As for electrons, EURADOS WG4 (Numerical Dosimetry) rearranged the data to be calculated at the meeting held in PTB Braunschweig in June, 1992, and the question and request were presented by Dr. J.L. Chartier, the responsible person, to the researchers who are likely to undertake electron transport Monte Carlo calculation. The author also has carried out the requested calculation as it was the good chance to do the mutual comparison among various computation codes regarding electron transport calculation. The content that the WG requested to calculate was the absorbed dose at depth d mm when parallel electron beam enters at angle α into flat plate phantoms of PMMA, water and ICRU4-element tissue, which were placed in vacuum. The calculation was carried out by the versatile electron-photon shower computation Monte Carlo code, EGS4. As the results, depth dose curves and the dependence of absorbed dose on electron energy, incident angle and material are reported. The subjects to be investigated are pointed out. (K.I.)

  11. Electron affinities of atoms, molecules, and radicals

    International Nuclear Information System (INIS)

    Christodoulides, A.A.; McCorkle, D.L.; Christophorou, L.G.

    1982-01-01

    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

  12. Electron affinity and excited states of methylglyoxal

    Science.gov (United States)

    Dauletyarov, Yerbolat; Dixon, Andrew R.; Wallace, Adam A.; Sanov, Andrei

    2017-07-01

    Using photoelectron imaging spectroscopy, we characterized the anion of methylglyoxal (X2A″ electronic state) and three lowest electronic states of the neutral methylglyoxal molecule: the closed-shell singlet ground state (X1A'), the lowest triplet state (a3A″), and the open-shell singlet state (A1A″). The adiabatic electron affinity (EA) of the ground state, EA(X1A') = 0.87(1) eV, spectroscopically determined for the first time, compares to 1.10(2) eV for unsubstituted glyoxal. The EAs (adiabatic attachment energies) of two excited states of methylglyoxal were also determined: EA(a3A″) = 3.27(2) eV and EA(A1A″) = 3.614(9) eV. The photodetachment of the anion to each of these two states produces the neutral species near the respective structural equilibria; hence, the a3A″ ← X2A″ and A1A″ ← X2A″ photodetachment transitions are dominated by intense peaks at their respective origins. The lowest-energy photodetachment transition, on the other hand, involves significant geometry relaxation in the X1A' state, which corresponds to a 60° internal rotation of the methyl group, compared to the anion structure. Accordingly, the X1A' ← X2A″ transition is characterized as a broad, congested band, whose vertical detachment energy, VDE = 1.20(4) eV, significantly exceeds the adiabatic EA. The experimental results are in excellent agreement with the ab initio predictions using several equation-of-motion methodologies, combined with coupled-cluster theory.

  13. Benzonitrile: Electron affinity, excited states, and anion solvation

    Science.gov (United States)

    Dixon, Andrew R.; Khuseynov, Dmitry; Sanov, Andrei

    2015-10-01

    We report a negative-ion photoelectron imaging study of benzonitrile and several of its hydrated, oxygenated, and homo-molecularly solvated cluster anions. The photodetachment from the unsolvated benzonitrile anion to the X ˜ 1 A 1 state of the neutral peaks at 58 ± 5 meV. This value is assigned as the vertical detachment energy (VDE) of the valence anion and the upper bound of adiabatic electron affinity (EA) of benzonitrile. The EA of the lowest excited electronic state of benzonitrile, a ˜ 3 A 1 , is determined as 3.41 ± 0.01 eV, corresponding to a 3.35 eV lower bound for the singlet-triplet splitting. The next excited state, the open-shell singlet A ˜ 1 A 1 , is found about an electron-volt above the triplet, with a VDE of 4.45 ± 0.01 eV. These results are in good agreement with ab initio calculations for neutral benzonitrile and its valence anion but do not preclude the existence of a dipole-bound state of similar energy and geometry. The step-wise and cumulative solvation energies of benzonitrile anions by several types of species were determined, including homo-molecular solvation by benzonitrile, hydration by 1-3 waters, oxygenation by 1-3 oxygen molecules, and mixed solvation by various combinations of O2, H2O, and benzonitrile. The plausible structures of the dimer anion of benzonitrile were examined using density functional theory and compared to the experimental observations. It is predicted that the dimer anion favors a stacked geometry capitalizing on the π-π interactions between the two partially charged benzonitrile moieties.

  14. Adjoint electron Monte Carlo calculations

    International Nuclear Information System (INIS)

    Jordan, T.M.

    1986-01-01

    Adjoint Monte Carlo is the most efficient method for accurate analysis of space systems exposed to natural and artificially enhanced electron environments. Recent adjoint calculations for isotropic electron environments include: comparative data for experimental measurements on electronics boxes; benchmark problem solutions for comparing total dose prediction methodologies; preliminary assessment of sectoring methods used during space system design; and total dose predictions on an electronics package. Adjoint Monte Carlo, forward Monte Carlo, and experiment are in excellent agreement for electron sources that simulate space environments. For electron space environments, adjoint Monte Carlo is clearly superior to forward Monte Carlo, requiring one to two orders of magnitude less computer time for relatively simple geometries. The solid-angle sectoring approximations used for routine design calculations can err by more than a factor of 2 on dose in simple shield geometries. For critical space systems exposed to severe electron environments, these potential sectoring errors demand the establishment of large design margins and/or verification of shield design by adjoint Monte Carlo/experiment

  15. Electronics reliability calculation and design

    CERN Document Server

    Dummer, Geoffrey W A; Hiller, N

    1966-01-01

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

  16. Isotopic enrichments via altered first and second solution electron affinities

    International Nuclear Information System (INIS)

    Stevenson, G.R.; Espe, M.P.; Reiter, R.C.

    1986-01-01

    Electron spin resonance experiments have been utilized to show that the solution electron affinity of benzene- 13 C 6 is less than that of benzene by 0.24 kcal/mol and that the solution EA of benzene-d 6 is less than that of benzene by 0.44 kcal/mol. Perdeuteration of naphthalene, anthracene, or perylene results in a very similar lowering of the solution EA of the hydrocarbon as evidenced by the fact that the equilibrium constant for the electron transfer between the hydrocarbon anion radical, X/sup .-/, and the perdeuterated hydrocarbon, Xd (X/sup .-/ + Xd = Xd/sup .-/ + X), is less than unity. Likewise the second EAs of perdeuterated perylene and anthracene are lower than those of the unsubstituted hydrocarbons (K/sub eq/ for X 2- + Xd/sup .-/ = X/sup .-/ + Xd 2- is less than unity). The free energy and enthalpy of electron transfer from the anthracene anion radical to perdeuterated anthracene is 0.41 kcal/mol and that from the anthracene dianion to the perdeuterated anion radical is 0.10 kcal/mol. The fact that these equilibrium constants are not equal to 1 enables one to use the difference in the chemical reactivity of the ions and neutral molecules to selectively isotopically enrich the hydrocarbons involved

  17. Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes

    Energy Technology Data Exchange (ETDEWEB)

    Peng, Bo; Govind, Niranjan; Apra, Edoardo; Klemm, Michael; Hammond, Jeff R.; Kowalski, Karol

    2017-02-03

    In this paper we apply equation-of-motion coupled cluster (EOMCC) methods in studies of vertical ionization potentials (IP) and electron affinities (EA) for sin- gled walled carbon nanotubes. EOMCC formulations for ionization potentials and electron affinities employing excitation manifolds spanned by single and double ex- citations (IP/EA-EOMCCSD) are used to study IPs and EAs of nanotubes as a function of nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2 - 6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent of nanotube length. We also compare IP/EA- EOMCCSD results with those obtained with the coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density func- tional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.

  18. Surface sensitization mechanism on negative electron affinity p-GaN nanowires

    Science.gov (United States)

    Diao, Yu; Liu, Lei; Xia, Sihao; Feng, Shu; Lu, Feifei

    2018-03-01

    The surface sensitization is the key to prepare negative electron affinity photocathode. The thesis emphasizes on the study of surface sensitization mechanism of p-type doping GaN nanowires utilizing first principles based on density function theory. The adsorption energy, work function, dipole moment, geometry structure, electronic structure and optical properties of Mg-doped GaN nanowires surfaces with various coverages of Cs atoms are investigated. The GaN nanowire with Mg doped in core position is taken as the sensitization base. At the initial stage of sensitization, the best adsorption site for Cs atom on GaN nanowire surface is BN, the bridge site of two adjacent N atoms. Surface sensitization generates a p-type internal surface with an n-type surface state, introducing a band bending region which can help reduce surface barrier and work function. With increasing Cs coverage, work functions decrease monotonously and the "Cs-kill" phenomenon disappears. For Cs coverage of 0.75 ML and 1 ML, the corresponding sensitization systems reach negative electron affinity state. Through surface sensitization, the absorption curves are red shifted and the absorption coefficient is cut down. All theoretical calculations can guide the design of negative electron affinity Mg doped GaN nanowires photocathode.

  19. Fragment-based quantum mechanical calculation of protein-protein binding affinities.

    Science.gov (United States)

    Wang, Yaqian; Liu, Jinfeng; Li, Jinjin; He, Xiao

    2018-04-29

    The electrostatically embedded generalized molecular fractionation with conjugate caps (EE-GMFCC) method has been successfully utilized for efficient linear-scaling quantum mechanical (QM) calculation of protein energies. In this work, we applied the EE-GMFCC method for calculation of binding affinity of Endonuclease colicin-immunity protein complex. The binding free energy changes between the wild-type and mutants of the complex calculated by EE-GMFCC are in good agreement with experimental results. The correlation coefficient (R) between the predicted binding energy changes and experimental values is 0.906 at the B3LYP/6-31G*-D level, based on the snapshot whose binding affinity is closest to the average result from the molecular mechanics/Poisson-Boltzmann surface area (MM/PBSA) calculation. The inclusion of the QM effects is important for accurate prediction of protein-protein binding affinities. Moreover, the self-consistent calculation of PB solvation energy is required for accurate calculations of protein-protein binding free energies. This study demonstrates that the EE-GMFCC method is capable of providing reliable prediction of relative binding affinities for protein-protein complexes. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

  20. Effect of isotopic substitution upon the gas phase and solution electron affinities of nitrobenzene

    International Nuclear Information System (INIS)

    Stevenson, G.R.; Reiter, R.C.; Espe, M.E.; Bartmess, J.E.

    1987-01-01

    Ion cyclotron resonance and electron spin resonance have been utilized to determine the equilibrium constant for the electron transfer from the nitrobenzene anion radical to 15 N labeled nitrobenzene (Ph 14 NO 2 - + Ph 15 NO 2 ↔ Ph 14 NO 2 + Ph 15 NO 2 9 . It was found that the equilibrium constant is within experimental error of unity at 305 K. Molecular orbital calculations indicate that this might be accounted for by the shortening of the C-N bond and a counterbalancing lengthening of the N-O bonds upon electron attachment to nitrobenzene. An equilibrium constant that is much larger than unity can be observed in liquid ammonia at 208 K when K + serves as the gegenion (K/sub eq/ = 2.1). However, when Na + serves as the gegenion, the solution electron affinity of Ph 14 NO 2 is greater than that of Ph 15 NO 2 (K/sub eq/ = 0.4). These results are explained in terms of ion association. When the hydrogen atoms are replaced with deuteriums, the gas phase electron affinity is decreased. A similar decrease is observed in liquid ammonia. In the gas phase this is attributed to the slight lengthening of all the C-H bonds upon electron attachment

  1. Properties of electronic emissions of semiconductors III-IV in a status of negative electron affinity

    International Nuclear Information System (INIS)

    Piaget, Claude

    1977-01-01

    This research thesis reports the use of various properties (electron emission, photo emission, secondary electron emission) to highlight the relationships between various solid properties (optical, electronic, structural properties), surfaces (clean or covered with adsorbates such as caesium and oxygen) and emission properties (quantum efficiency, energy distribution, and so on). The first part addresses applications, performance, physical properties and technological processes, and also problems related to the physics and chemistry of surfaces and adsorption layers. The second part reports a study of the main electron transport properties in emitters displaying a negative electron affinity, for example GaP. Some aspects of electron excitation by ultra-violet radiations and high energy electrons are studied from UV photo-emission properties and secondary electron emission. Then GaAs and similar pseudo-binary compounds are studied

  2. Importance of Accurate Charges in Binding Affinity Calculations: A Case of Neuraminidase Series

    Energy Technology Data Exchange (ETDEWEB)

    Park, Kichul; Kyun, Nack Sung; Cho, Art E. [Korea Univ., Sejong (Korea, Republic of)

    2013-02-15

    It has been shown that calculating atomic charges using quantum mechanical level theory greatly improves the accuracy of docking. A protocol was developed and shown to be effective. That this protocol works is just a manifestation of the fact that electrostatic interactions are important in protein-ligand binding. In order to investigate how the same protocol helps in prediction of binding affinities, we took a series of known cocrystal structures of influenza neuraminidase inhibitors with the receptor and performed docking with Glide SP, Glide XP, and QPLD, the last being a workflow that incorporates QM/MM calculations to replace the fixed atomic charges of force fields with quantum mechanically recalculated ones at a given docking pose, and predicted the binding affinities of each cocrystal. The correlation with experimental binding affinities considerably improved with QPLD compared to Glide SP/XP yielding r{sup 2} = 0.83. The results suggest that for binding sites, such as that of neuraminidase, which are laden with hydrophilic residues, protocols such as QPLD which utilizes QM-based atomic charges can better predict the binding affinities.

  3. Electron and bremsstrahlung penetration and dose calculation

    Science.gov (United States)

    Watts, J. W., Jr.; Burrell, M. O.

    1972-01-01

    Various techniques for the calculation of electron and bremsstrahlung dose deposition are described. Energy deposition, transmission, and reflection coefficients for electrons incident on plane slabs are presented, and methods for their use in electron dose calculations were developed. A method using the straight-ahead approximation was also developed, and the various methods were compared and found to be in good agreement. Both accurate and approximate methods of calculating bremsstrahlung dose were derived and compared. Approximation is found to give a good estimate of dose where the electron spectrum falls off exponentially with energy.

  4. The electron affinity of some radiotherapeutic agents used in cancer therapy

    International Nuclear Information System (INIS)

    Wold, E.; Kaalhus, O.; Johansen, E.S.; Ekse, A.T.

    1980-01-01

    In order to evaluate whether chemotherapeutic compounds applied in cancer treatment might interact with radiation as anoxic cell sensitizers, the electron-affinic properties of DTIC (5-(3,3-dimethyl-1-triazeno)imidazole-4 carboxamide) AIC 4(5)-aminoimidazole-5(4)-carboxamide, hydroxyurea, busulfan and cyclophosphamide were studied by pulse radiolysis. Reaction rates with hydrated electrons were determined for all these compounds. With the exception of DTIC, they all reacted much more slowly with electrons than do most electron-affinic sensitizers. One-electron reduction potentials were determined for DTIC, AIC and hydroxyurea. The values were all in the region for the onset of sensitization, with hydroxyurea as the most promising (E 7 1 = -0.552 V). For busulfan and cyclophosphamide no value could be determined, but these compounds are probably less electron-affinic than hydroxyurea. A possible application of chemotherapeutic agents as radiosensitizers is discussed. (author)

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

    KAUST Repository

    Ye, Qun

    2013-03-15

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

  6. Calculation of electron-helium scattering

    International Nuclear Information System (INIS)

    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 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

  7. Distorted wave calculations for double electron transfer

    International Nuclear Information System (INIS)

    Martinez, A.E.; Rivarola, R.D.; Gayet, R.; Hanssen, J.

    1992-01-01

    The resonant double electron capture by alpha particles in helium targets is studied, at intermediate and high collision energies, using the Continuum Distorted Wave - Eikonal Initial State (CDW-EIS) model. Differential and total cross sections for capture into the He (1 s 2 ) final state are calculated in the framework of an Independent Electron Approximation (IEA). Theoretical results are compared with the experimental data available at present for capture into any final state of helium. (author)

  8. Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies

    Science.gov (United States)

    Zhang, DaDi; Yang, Xiaolong; Zheng, Xiao; Yang, Weitao

    2018-04-01

    Electron affinity (EA) is the energy released when an additional electron is attached to an atom or a molecule. EA is a fundamental thermochemical property, and it is closely pertinent to other important properties such as electronegativity and hardness. However, accurate prediction of EA is difficult with density functional theory methods. The somewhat large error of the calculated EAs originates mainly from the intrinsic delocalisation error associated with the approximate exchange-correlation functional. In this work, we employ a previously developed non-empirical global scaling correction approach, which explicitly imposes the Perdew-Parr-Levy-Balduz condition to the approximate functional, and achieve a substantially improved accuracy for the calculated EAs. In our approach, the EA is given by the scaling corrected Kohn-Sham lowest unoccupied molecular orbital energy of the neutral molecule, without the need to carry out the self-consistent-field calculation for the anion.

  9. Calculation of electron transmission through aluminium foil

    International Nuclear Information System (INIS)

    Abroyan, M.A.; Mel'ker, A.I.; Mikhajlin, A.I.; Sirotinkin, V.V.; Tokmakov, I.L.

    1987-01-01

    Calculated by Monte Carlo method energy and angular distributions of electrons transmitted through aluminium foil with 50 μm thickness are presented. 200-500 electron energy ranges and angles of electron incidence on foil from 0 to 40 deg C are considered. That allows to use results for more universal accelerator group, for example, for accelerators with scanning beam used in industry. The received values of angular and energy characteristics allow to increase essentially estimation accuracy of accelerator extraction devices and dose distribution on irradiating item

  10. MCNPX calculations for electron irradiated semiconductor detectors

    International Nuclear Information System (INIS)

    Sedlackova, K.; Necas, V.; Sagatova, A.; Zatko, B.

    2014-01-01

    This study aimed to treat some practical problems of (not only) semiconductor material irradiation by high energy electron beam using MCNPX simulation code. The relation between the absorbed dose and the fluency was found and the energy distribution of electron flux density was simulated on the top and back side of 270 μm thick GaAs, SiC and Si detectors. Furthermore, the dose depth profiles were calculated for GaAs, SiC and Si materials irradiated by 4 and 5 MeV electron beams. For the GaAs detector, a very good agreement with the experiment was shown. To match the absolute values of the absorbed dose with experimentally obtained values, the electron source emissivity has to be determined in relation to the electron beam setting parameters. (authors)

  11. A corrector for spacecraft calculated electron moments

    Directory of Open Access Journals (Sweden)

    J. Geach

    2005-03-01

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

  12. An improved value for the electron affinity of the negative hydrogen ion

    International Nuclear Information System (INIS)

    Scherk, L.R.

    1979-01-01

    An expression is derived for the lifetime of a negative ion in a weak and static electric field. Using this expression, existing experimental data are analyzed to improve the empirical value of the electron affinity of the negative hydrogen ion by an order of magnitude. (author)

  13. Electronic structure calculations of calcium silicate hydrates

    International Nuclear Information System (INIS)

    Sterne, P.A.; Meike, A.

    1995-11-01

    Many phases in the calcium-silicate-hydrate system can develop in cement exposed over long periods of time to temperatures above 25 C. As a consequence, chemical reactions involving these phases can affect the relative humidity and water chemistry of a radioactive waste repository that contains significant amounts of cement. In order to predict and simulate these chemical reactions, the authors are developing an internally consistent database of crystalline Ca-Si-hydrate structures. The results of first principles electronic structure calculations on two such phases, wollastonite (CaSiO 3 ) and xonotlite (Ca 6 Si 6 O 17 (OH) 2 ), are reported here. The calculated ground state properties are in very good agreement with experiment, providing equilibrium lattice parameters within about 1--1.4% of the experimentally reported values. The roles of the different types of oxygen atoms, which are fundamental to understanding the energetics of crystalline Ca-Si-hydrates are briefly discussed in terms of their electronic state densities. The good agreement with experiment for the lattice parameters and the consistency of the electronic density of states features for the two structures demonstrate the applicability of these electronic structure methods in calculating the fundamental properties of these phases

  14. Enhancement of the cytotoxicity of radiosensitizers by modest hyperthermia: the electron-affinity relationship

    Energy Technology Data Exchange (ETDEWEB)

    Rajaratnam, S.; Adams, G.E.; Stratford, I.J.; Clarke, C.

    1982-01-01

    The cytotoxicity of 3 electron-affinic radiosensitizers has been studied in Chinese hamster V-79 cells as a function of pH and modest hyperthermia. When equitoxic concentrations were used and temperature was increased from 34 to 41/sup 0/C metronidazole, the compound with the lowest electron affinity showed the greatest enhancement of hypoxic-cell toxicity, and nitrofurantoin, the compound with the highest electron affinity, the least. The results can be explained if the mechanisms of toxicity involves a redox reaction, since it would be expected that the least toxic compound (lowest electron affinity) would have the largest activation energy and hence the greatest temperature effect. This appears to hold for these 3 compounds. Experiments also showed that nitrofurantoin which exhibits no increase in toxicity when the temperature was increased from 37 to 41/sup 0/C at pH 7.4, showed an increase in toxicity for the same temperature change at the pH of 7.0 and 6.6. Under aerobic conditions only metronidazole showed significant toxicity at 41/sup 0/C, where the differential between aerobic and hypoxic cell toxicity was minimal, both at pH 7.4, and at the low pH values of 7.0 and 6.6. In the clinical setting there is evidence that tumor cells are at a lower pH than their surrounding normal tissues. Hypoxic-cell cytotoxicity is enhanced at low pH, and even further enhanced at low pH in combination with a temperature of 41/sup 0/C. However, this finding correlates conversely with electron affinity.

  15. Spectral response variation of a negative-electron-affinity photocathode in the preparation process

    International Nuclear Information System (INIS)

    Liu Lei; Du Yujie; Chang Benkang; Yunsheng Qian

    2006-01-01

    In order to research the spectral response variation of a negative electron affinity (NEA) photocathode in the preparation process, we have done two experiments on a transmission-type GaAs photocathode.First, an automatic spectral response recording system is described, which is used to take spectral response curves during the activation procedure of the photocathode. By this system, the spectral response curves of a GaAs:Cs-Ophotocathode measured in situ are presented. Then, after the cathode is sealed with a microchannel plate and a fluorescence screen into the image tube, we measure the spectral response of the tube by another measurement instrument. By way of comparing and analyzing these curves, we can find the typical variation in spectral-responses.The reasons for the variation are discussed. Based on these curves, spectral matching factors of a GaAs cathode for green vegetation and rough concrete are calculated. The visual ranges of night-vision goggles under specific circumstances are estimated. The results show that the spectral response of the NEA photocathode degraded in the sealing process, especially at long wavelengths. The variation has also influenced the whole performance of the intensifier tube

  16. Electron affinities, molecular structures, and thermochemistry of the fluorine, chlorine and bromine substituted methyl radicals

    Science.gov (United States)

    Li, Qian-Shu; Zhao, Jun-Fang; Xie, Yaoming; Schaefer, Henry F., III

    Four independent density functional theory (DFT) methods have been employed to study the structures and electron affinities of the methyl and F-, Cl- and Br-substituted methyl radicals and their anions. The methods used have been carefully calibrated against a comprehensive tabulation of experimental electron affinities (Chemical Reviews, 2002, 102, 231). The first dissociation energies together with the vibrational frequencies of these species are also reported. The basis sets used in this work are of double- ζ plus polarization quality with additional s- and p-type diffuse functions, labelled as DZP++. Previously observed trends in the prediction of bond lengths by the DFT methods are also demonstrated for the F-, Cl- and Br-substituted methyl radicals and their anions. Generally, the Hartree-Fock/DFT hybrid methods predict shorter and more reliable bond lengths than the pure DFT methods. Neutral-anion energy differences reported in this work are the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). Compared with the available experimental electron affinities, the BHLYP method predicts much lower values, while the other methods predict values (EAad, EAvert, VDE) close to each other and almost within the experimental range. For those systems without reliable experimental measurements, our best adiabatic EAs predicted by BLYP are 0.78 (CHF2), 1.23 (CHFCl), 1.44 (CHFBr), 1.61 (CHClBr), 2.24 (CF2Cl), 2.42 (CF2Br), 2.56 (CFBr2), 2.36 (CCl2Br), 2.46 (CClBr2), and 2.44 eV (CFClBr). The most striking feature of these predictions is that they display an inverse relationship between halogen electronegativity and EA. The DZP++ B3LYP method determines the vibrational frequencies in best agreement with available experimental results for this series, with an average relative error of ~2%. The value of using a variety of DFT methods is observed in that BHLYP does best for geometries, BLYP for electron

  17. Electron stopping powers for transport calculations

    International Nuclear Information System (INIS)

    Berger, M.J.

    1988-01-01

    The reliability of radiation transport calculations depends on the accuracy of the input cross sections. Therefore, it is essential to review and update the cross sections from time to time. Even though the main interest of the author's group at NBS is in transport calculations and their applications, the group spends almost as much time on the analysis and preparation of cross sections as on the development of transport codes. Stopping powers, photon attenuation coefficients, bremsstrahlung cross sections, and elastic-scattering cross sections in recent years have claimed attention. This chapter deals with electron stopping powers (with emphasis on collision stopping powers), and reviews the state of the art as reflected by Report 37 of the International Commission on Radiation Units and Measurements

  18. Multilevel domain decomposition for electronic structure calculations

    International Nuclear Information System (INIS)

    Barrault, M.; Cances, E.; Hager, W.W.; Le Bris, C.

    2007-01-01

    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. 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

  19. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  20. Cobalamins uncovered by modern electronic structure calculations

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta; Ryde, Ulf

    2009-01-01

    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 are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies...

  1. Simulated electron affinity tuning in metal-insulator-metal (MIM) diodes

    Science.gov (United States)

    Mistry, Kissan; Yavuz, Mustafa; Musselman, Kevin P.

    2017-05-01

    Metal-insulator-metal diodes for rectification applications must exhibit high asymmetry, nonlinearity, and responsivity. Traditional methods of improving these figures of merit have consisted of increasing insulator thickness, adding multiple insulator layers, and utilizing a variety of metal contact combinations. However, these methods have come with the price of increasing the diode resistance and ultimately limiting the operating frequency to well below the terahertz regime. In this work, an Airy Function Transfer Matrix simulation method was used to observe the effect of tuning the electron affinity of the insulator as a technique to decrease the diode resistance. It was shown that a small increase in electron affinity can result in a resistance decrease in upwards of five orders of magnitude, corresponding to an increase in operating frequency on the same order. Electron affinity tuning has a minimal effect on the diode figures of merit, where asymmetry improves or remains unaffected and slight decreases in nonlinearity and responsivity are likely to be greatly outweighed by the improved operating frequency of the diode.

  2. Electron cyclotron heating calculations for ATF

    International Nuclear Information System (INIS)

    Goldfinger, R.C.; Batchelor, D.B.

    1986-03-01

    The RAYS geometrical optics code has been used to calculate electron cyclotron wave propagation and heating in the Advanced Toroidal Facility (ATF) device under construction at Oak Ridge National Laboratory (ORNL). The intent of this work is to predict the outcome of various heating scenarios and to give guidance in designing an optimum heating system. Particular attention is paid to the effects of wave polarization and antenna location. We investigate first and second harmonic cyclotron heating with the parameters predicted for steady-state ATF operation. We also simulate the effect of wall reflections by calculating a uniform, isotropic flux of power radiating from the wall. These results, combined with the first-pass calculations, give a qualitative picture of the heat deposition profiles. From these results we identify the compromises that represent the optimum heating strategies for the ATF model considered here. Our basic conclusions are that second harmonic heating with the extraordinary mode (X-mode) gives the best result, with fundamental ordinary mode (O-mode) heating being slightly less efficient. Assuming the antenna location is restricted to the low magnetic field side, the antenna should be placed at phi = 0 0 (the toroidal angle where the helical coils are at the sides) for fundamental heating and at phi = 15 0 (where the helical coils are at the top and bottom) for second harmonic heating. These recommendations come directly from the ray tracing results as well as from a theoretical identification of the relevant factors affecting the heating

  3. Electron affinity of UF6. Final report, March 1, 1976--June 30, 1977

    International Nuclear Information System (INIS)

    Rothe, E.W.

    1977-06-01

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

  4. Variational predictions of transition energies and electron affinities: He and Li ground states and Li, Be, and Mg core-excited states

    International Nuclear Information System (INIS)

    Fischer, C.F.

    1990-01-01

    Variational procedures for predicting energy differences of many-electron systems are investigated. Several different calculations for few-electron systems are considered that illustrate the problems encountered when a many-electron system is modeled as a core plus outer electrons. It is shown that sequences of increasingly more accurate calculations for outer correlation may converge yielding wrong transition energies. At the same time, accurate core-polarization calculations overestimate the binding energy, requiring a core-valence correction. For the high-spin, core-excited states of Li, it was found that outer correlation only predicted electron affinities as accurately as full-correlation studies. This observation suggested a prediction of the core-excited 4 P endash 4 S transition in Be - , based on observed 3 P 0 endash 3 P transition energies of the neutral species, predicted electron affinities including only outer correlation, and a core-valence correction, that is shown to be in good agreement with experiment. A similar calculation for Mg - predicts a wavelength of 2895.1 A for this transition

  5. Influence of metallic surface states on electron affinity of epitaxial AlN films

    Energy Technology Data Exchange (ETDEWEB)

    Mishra, Monu; Krishna, Shibin; Aggarwal, Neha [Advanced Materials and Devices Division, CSIR-National Physical Laboratory, Dr. K.S. Krishnan Marg, New Delhi110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India); Gupta, Govind, E-mail: govind@nplindia.org [Advanced Materials and Devices Division, CSIR-National Physical Laboratory, Dr. K.S. Krishnan Marg, New Delhi110012 (India); Academy of Scientific and Innovative Research (AcSIR), CSIR-NPL Campus, Dr. K.S. Krishnan Marg, New Delhi 110012 (India)

    2017-06-15

    The present article investigates surface metallic states induced alteration in the electron affinity of epitaxial AlN films. AlN films grown by plasma-assisted molecular beam epitaxy system with (30% and 16%) and without metallic aluminium on the surface were probed via photoemission spectroscopic measurements. An in-depth analysis exploring the influence of metallic aluminium and native oxide on the electronic structure of the films is performed. It was observed that the metallic states pinned the Fermi Level (FL) near valence band edge and lead to the reduction of electron affinity (EA). These metallic states initiated charge transfer and induced changes in surface and interface dipoles strength. Therefore, the EA of the films varied between 0.6–1.0 eV due to the variation in contribution of metallic states and native oxide. However, the surface barrier height (SBH) increased (4.2–3.5 eV) adversely due to the availability of donor-like surface states in metallic aluminium rich films.

  6. Benchmark study of ionization potentials and electron affinities of armchair single-walled carbon nanotubes using density functional theory

    Science.gov (United States)

    Zhou, Bin; Hu, Zhubin; Jiang, Yanrong; He, Xiao; Sun, Zhenrong; Sun, Haitao

    2018-05-01

    The intrinsic parameters of carbon nanotubes (CNTs) such as ionization potential (IP) and electron affinity (EA) are closely related to their unique properties and associated applications. In this work, we demonstrated the success of optimal tuning method based on range-separated (RS) density functionals for both accurate and efficient prediction of vertical IPs and electron affinities (EAs) of a series of armchair single-walled carbon nanotubes C20n H20 (n  =  2–6) compared to the high-level IP/EA equation-of-motion coupled-cluster method with single and double substitutions (IP/EA-EOM-CCSD). Notably, the resulting frontier orbital energies (–ε HOMO and –ε LUMO) from the tuning method exhibit an excellent approximation to the corresponding IPs and EAs, that significantly outperform other conventional density functionals. In addition, it is suggested that the RS density functionals that possess both a fixed amount of exact exchange in the short-range and a correct long-range asymptotic behavior are suitable for calculating electronic structures of finite-sized CNTs. Next the performance of density functionals for description of various molecular properties such as chemical potential, hardness and electrophilicity are assessed as a function of tube length. Thanks to the efficiency and accuracy of this tuning method, the related behaviors of much longer armchair single-walled CNTs until C200H20 were studied. Lastly, the present work is proved to provide an efficient theoretical tool for future materials design and reliable characterization of other interesting properties of CNT-based systems.

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

    CERN Multimedia

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

  8. Responses and mechanisms of positive electron affinity molecules in the N2 mode of the thermionic ionization detector and the electron-capture detector

    International Nuclear Information System (INIS)

    Jones, C.S.

    1989-01-01

    Very little knowledge has been acquired in the past on the mechanistic pathway by which molecules respond in the N 2 mode of the thermionic ionization detector. An attempt is made here to elucidate the response mechanism of the detector. The basic response mechanisms are known for the electron capture detector, and an attempt is made to identify the certain mechanism by which selected molecules respond. The resonance electron capture rate constant has been believed to be temperature independent, and investigations of the temperature dependence of electron capture responses are presented. Mechanisms for the N 2 mode of the thermionic ionization detector have been proposed by examining the detector response to positive electron affinity molecules and by measurement of the ions produced by the detector. Electron capture mechanisms for selected molecules have been proposed by examining their temperature dependent responses in the electron capture detector and negative ion mass spectra of the samples. In studies of the resonance electron capture rate constant, the relative responses of selected positive electron affinity molecules and their temperature dependent responses were investigated. Positive electron affinity did not guarantee large responses in the N 2 mode thermionic ionization detector. High mass ions were measured following ionization of samples in the detector. Responses in the electron capture detector varied with temperature and electron affinity

  9. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps...

  10. Combining Basic Business Math and Electronic Calculators.

    Science.gov (United States)

    Merchant, Ronald

    As a means of alleviating math anxiety among business students and of improving their business machine skills, Spokane Falls Community College offers a course in which basic business math skills are mastered through the use of desk top calculators. The self-paced course, which accommodates varying student skill levels, requires students to: (1)…

  11. Free energy calculations offer insights into the influence of receptor flexibility on ligand-receptor binding affinities.

    Science.gov (United States)

    Dolenc, Jožica; Riniker, Sereina; Gaspari, Roberto; Daura, Xavier; van Gunsteren, Wilfred F

    2011-08-01

    Docking algorithms for computer-aided drug discovery and design often ignore or restrain the flexibility of the receptor, which may lead to a loss of accuracy of the relative free enthalpies of binding. In order to evaluate the contribution of receptor flexibility to relative binding free enthalpies, two host-guest systems have been examined: inclusion complexes of α-cyclodextrin (αCD) with 1-chlorobenzene (ClBn), 1-bromobenzene (BrBn) and toluene (MeBn), and complexes of DNA with the minor-groove binding ligands netropsin (Net) and distamycin (Dist). Molecular dynamics simulations and free energy calculations reveal that restraining of the flexibility of the receptor can have a significant influence on the estimated relative ligand-receptor binding affinities as well as on the predicted structures of the biomolecular complexes. The influence is particularly pronounced in the case of flexible receptors such as DNA, where a 50% contribution of DNA flexibility towards the relative ligand-DNA binding affinities is observed. The differences in the free enthalpy of binding do not arise only from the changes in ligand-DNA interactions but also from changes in ligand-solvent interactions as well as from the loss of DNA configurational entropy upon restraining.

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

    Directory of Open Access Journals (Sweden)

    Wei Li

    2009-07-01

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

  13. Quantitatively identical orientation-dependent ionization energy and electron affinity of diindenoperylene

    Energy Technology Data Exchange (ETDEWEB)

    Han, W. N.; Yonezawa, K.; Makino, R.; Kato, K.; Hinderhofer, A.; Ueno, N.; Kera, S. [Graduate School of Advanced Integration Science, Chiba University 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522 (Japan); Murdey, R.; Shiraishi, R.; Yoshida, H.; Sato, N. [Institute for Chemical Research, Kyoto University, Uji, Kyoto 611-0011 (Japan)

    2013-12-16

    Molecular orientation dependences of the ionization energy (IE) and the electron affinity (EA) of diindenoperylene (DIP) films were studied by using ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. The molecular orientation was controlled by preparing the DIP films on graphite and SiO{sub 2} substrates. The threshold IE and EA of DIP thin films were determined to be 5.81 and 3.53 eV for the film of flat-lying DIP orientation, respectively, and 5.38 and 3.13 eV for the film of standing DIP orientation, respectively. The result indicates that the IE and EA for the flat-lying film are larger by 0.4 eV and the frontier orbital states shift away from the vacuum level compared to the standing film. This rigid energy shift is ascribed to a surface-electrostatic potential produced by the intramolecular polar bond (>C{sup −}-H{sup +}) for standing orientation and π-electron tailing to vacuum for flat-lying orientation.

  14. Radiosensitizing and cytotoxic properties of DNA targeted phenanthridine-linked nitroheterocycles of varying electron affinities

    International Nuclear Information System (INIS)

    Cowan, D.S.M.; Rauth, A.M.; Toronto Univ., ON; Matejovic, J.F.; McClelland, R.A.; Wardman, P.

    1994-01-01

    2-Nitroimidazoles targeted to DNA via intercalation have previously been shown to be as much as 10-100 times more efficient on a molar basis than the untargeted nitroimidazole, misonidazole, in vitro as hypoxic cell selective radiosensitizers and cytotoxins based on extracellular concentrations. In this work the effect of varying the nitroaromatic group has been examined through the preparation of a DNA-targeted 4-nitroimidazole (4-MeNLP-3), a 5-nitroimidazole (5-NLP-3) and a 5-nitrofuran (FEP-2) linked to phenanthridinium ions. With the previously synthesized 2-nitroimidazoles, this provides a series of DNA targeted compounds of varying electron affinity as well as structure at the nitroaromatic position. The present series of compounds was tested for partition coefficient, DNA binding ability, reduction potentials and in vitro radiosensitizing and cytotoxic abilities. The results obtained indicate that targeting such compounds to DNA diminishes the dependency of radiosensitizing and cytotoxic properties on reduction potential and may allow significant uncoupling of toxicity from radiosensitizing ability. (author)

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

    International Nuclear Information System (INIS)

    Roberts, P.B.; Anderson, R.F.; Wilson, W.R.

    1987-01-01

    NC (1-nitroacridine nitracine) radiosensitization was evaluated in CHO cultures at 4 0 C. 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.)

  16. Practical calculation of amplitudes for electron-impact ionization

    International Nuclear Information System (INIS)

    McCurdy, C. William; Horner, Daniel A.; Rescigno, Thomas N.

    2001-01-01

    An integral expression that is formally valid only for short-range potentials is applied to the problem of calculating the amplitude for electron-impact ionization. It is found that this expression provides a practical and accurate path to the calculation of singly differential cross sections for electron-impact ionization. Calculations are presented for the Temkin-Poet and collinear models for ionization of hydrogen by electron impact. An extension of the finite-element approach using the discrete-variable representation, appropriate for potentials with discontinuous derivatives like the Temkin-Poet interaction, is also presented

  17. Calculation of the electron trajectory for 200 kV self-shielded electron accelerator

    International Nuclear Information System (INIS)

    Wang Shuiqing

    2000-01-01

    In order to calculate the electron trajectory of 200 kV self-shielded electron accelerator, the electric field is calculated with a TRAJ program. In this program, following electron track mash points one by one, the electron beam trajectories are calculated. Knowing the effect of grid voltage on electron optics and gaining grid voltage focusing effect in the various energy grades, the authors have gained scientific basis for adjusting grid voltage, and also accumulated a wealth of experience for designing self-shielded electron accelerator or electron curtain in future

  18. Monte Carlo calculations of electron diffusion in materials

    International Nuclear Information System (INIS)

    Schroeder, U.G.

    1976-01-01

    By means of simulated experiments, various transport problems for 10 Mev electrons are investigated. For this purpose, a special Monte-Carlo programme is developed, and with this programme calculations are made for several material arrangements. (orig./LN) [de

  19. First-principle calculations of structural, electronic, optical, elastic ...

    Indian Academy of Sciences (India)

    S CHEDDADI

    2017-11-28

    Nov 28, 2017 ... First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite ... The Kohn–Sham equations were solved using the ... RMTKmax = 7 was used for all the investigated systems,.

  20. Determination of thermodynamic affinities of various polar olefins as hydride, hydrogen atom, and electron acceptors in acetonitrile.

    Science.gov (United States)

    Cao, Ying; Zhang, Song-Chen; Zhang, Min; Shen, Guang-Bin; Zhu, Xiao-Qing

    2013-07-19

    A series of 69 polar olefins with various typical structures (X) were synthesized and the thermodynamic affinities (defined in terms of the molar enthalpy changes or the standard redox potentials in this work) of the polar olefins obtaining hydride anions, hydrogen atoms, and electrons, the thermodynamic affinities of the radical anions of the polar olefins (X(•-)) obtaining protons and hydrogen atoms, and the thermodynamic affinities of the hydrogen adducts of the polar olefins (XH(•)) obtaining electrons in acetonitrile were determined using titration calorimetry and electrochemical methods. The pure C═C π-bond heterolytic and homolytic dissociation energies of the polar olefins (X) in acetonitrile and the pure C═C π-bond homolytic dissociation energies of the radical anions of the polar olefins (X(•-)) in acetonitrile were estimated. The remote substituent effects on the six thermodynamic affinities of the polar olefins and their related reaction intermediates were examined using the Hammett linear free-energy relationships; the results show that the Hammett linear free-energy relationships all hold in the six chemical and electrochemical processes. The information disclosed in this work could not only supply a gap of the chemical thermodynamics of olefins as one class of very important organic unsaturated compounds but also strongly promote the fast development of the chemistry and applications of olefins.

  1. Dose calculation due to electrons interaction with DNA

    Energy Technology Data Exchange (ETDEWEB)

    Mark, S; Orion, I; Shani, G [Ben-Gurion Univ. of the Negev, Beersheba (Israel). Dept. of Nuclear Engineering; Laster, B [Brookhaven National Lab., Upton, NY (United States)

    1996-12-01

    Experiments done with gadolinium loaded V79 Chinese Hamster cells, irradiated with thermal neutrons, showed that cells lethality increased by a factor of 1.8 compared to the case where the Gd atoms were located outside the cell.(l) It was obvious that the dramatic increase in cell lethality is due to the emission of Auger electrons following the {sup 157}Gd(n,{gamma}){sup 158}Gd reaction. Electrons of various energies from about 40 keV (very few) to less than 1 keV, are emitted. In the present work, energy absorbed in DNA was calculated, due to interaction of electron of different energies: 30, 15, 10, 8, 5 and 2 keV. The Monte Carlo code EGS4(2) was used for the calculations. The DNA was modeled as a series of alternative layers of sugar (phosphate - C{sub 5}O{sub 5}H{sub 7}P p=1.39gr cm{sup -1}) and water. The sugar layer thickness was assumed 2.5nm and the water layer thickness 10nm. An isotropic electron source was assumed to be located in a water layer and the electrons interactions (absorption and scattering) were calculated in the forward hemisphere. The energy absorbed in a group of 8 layers, (4 sugar and 4 water) was calculated for each one of the electron energies. An interesting fact found in those calculations; when the source electrons energy is 10 keV or more, most of the electrons are absorbed in the DNA-water system, are at energy about 2keV. There is no good explanation for this phenomenon except for assuming that when the electron`s energy reaches a low point of about 2keV, it cannot escape absorption in the medium. 10% of the 10 keV electrons deposit their entire energy in the 8 layers range (authors).

  2. Calculation of the Touschek lifetime in electron storage rings

    International Nuclear Information System (INIS)

    Walker, R.P.

    1987-01-01

    Various formulae for calculating the Touschek lifetime of a ribbon beam of electrons are examined. It is shown that two commonly used approximations can give inaccurate results in certain circumstances. A method is suggested for calculating the lifetime accurately and efficiently using a combination of formulae

  3. Parametrisation of linear accelerator electron beam for computerised dosimetry calculations

    International Nuclear Information System (INIS)

    Millan, P.E.; Millan, S.; Hernandez, A.; Andreo, P.

    1979-01-01

    A previously published age-diffusion model has been adapted to obtain parameters for the Saggittaire linear accelerator electron beams. The calculations are shown and the results discussed. A comparison is presented between measured and predicted percentage depth doses for electron beams at various energies between 10 and 32 MeV. Theoretical isodose curves are compared, for an energy of 10 MeV, with experimental curves. The parameters obtained are used for computer electron isodose curve calculation in a program called FIJOE adapted from a previously published program. This program makes it possible to correct for irregular body contours, but not for internal inhomogeneities. (UK)

  4. Strict calculation of electron energy distribution functions in inhomogeneous plasmas

    International Nuclear Information System (INIS)

    Winkler, R.

    1996-01-01

    It is objective of the paper to report on strict calculations of the velocity or energy distribution function function and related macroscopic properties of the electrons from appropriate electron kinetic equations under various plasma conditions and to contribute to a better understanding of the electron behaviour in inhomogeneous plasma regions. In particular, the spatial relaxation of plasma electrons acted upon by uniform electric fields, the response of plasma electrons on spatial disturbances of the electric field, the electron kinetics under the impact of space charge field confinement in the dc column plasma and the electron velocity distribution is stronger field as occurring in the electrode regions of a dc glow discharge is considered. (author)

  5. Electron/Photon Verification Calculations Using MCNP4B

    Energy Technology Data Exchange (ETDEWEB)

    D. P. Gierga; K. J. Adams

    1999-04-01

    MCNP4BW was released in February 1997 with significant enhancements to electron/photon transport methods. These enhancements have been verified against a wide range of published electron/photon experiments, spanning high energy bremsstrahlung production to electron transmission and reflection. The impact of several MCNP tally options and physics parameters was explored in detail. The agreement between experiment and simulation was usually within two standard deviations of the experimental and calculational errors. Furthermore, sub-step artifacts for bremsstrahlung production were shown to be mitigated. A detailed suite of electron depth dose calculations in water is also presented. Areas for future code development have also been explored and include the dependence of cell and detector tallies on different bremsstrahlung angular models and alternative variance reduction splitting schemes for bremsstrahlung production.

  6. Quantum Calculations of Electron Tunneling in Respiratory Complex III.

    Science.gov (United States)

    Hagras, Muhammad A; Hayashi, Tomoyuki; Stuchebrukhov, Alexei A

    2015-11-19

    The most detailed and comprehensive to date study of electron transfer reactions in the respiratory complex III of aerobic cells, also known as bc1 complex, is reported. In the framework of the tunneling current theory, electron tunneling rates and atomistic tunneling pathways between different redox centers were investigated for all electron transfer reactions comprising different stages of the proton-motive Q-cycle. The calculations reveal that complex III is a smart nanomachine, which under certain conditions undergoes conformational changes gating electron transfer, or channeling electrons to specific pathways. One-electron tunneling approximation was adopted in the tunneling calculations, which were performed using hybrid Broken-Symmetry (BS) unrestricted DFT/ZINDO levels of theory. The tunneling orbitals were determined using an exact biorthogonalization scheme that uniquely separates pairs of tunneling orbitals with small overlaps out of the remaining Franck-Condon orbitals with significant overlap. Electron transfer rates in different redox pairs show exponential distance dependence, in agreement with the reported experimental data; some reactions involve coupled proton transfer. Proper treatment of a concerted two-electron bifurcated tunneling reaction at the Q(o) site is given.

  7. Dissociative recombination of interstellar ions: electronic structure calculations for HCO+

    International Nuclear Information System (INIS)

    Kraemer, W.P.; Hazi, A.U.

    1985-01-01

    The present study of the interstellar formyl ion HCO + is the first attempt to investigate dissociative recombination for a triatomic molecular ion using an entirely theoretical approach. We describe a number of fairly extensive electronic structure calculations that were performed to determine the reaction mechanism of the e-HCO + process. Similar calculations for the isoelectronic ions HOC + and HN 2 + are in progress. 60 refs

  8. Discussion of electron cross sections for transport calculations

    International Nuclear Information System (INIS)

    Berger, M.J.

    1983-01-01

    This paper deals with selected aspects of the cross sections needed as input for transport calculations and for the modeling of radiation effects in biological materials. Attention is centered mainly on the cross sections for inelastic interactions between electrons and water molecules and the use of these cross sections for the calculation of energy degradation spectra and of ionization and excitation yields. 40 references, 3 figures, 1 table

  9. Comment on: Negative ions, molecular electron affinity and orbital structure of cata-condensed polycyclic aromatic hydrocarbons by Rustem V. Khatymov, Mars V. Muftakhov and Pavel V. Shchukin.

    Science.gov (United States)

    Chen, Edward S; Chen, Edward C M

    2018-02-15

    The anion mass spectral lifetimes for several aromatic hydrocarbons reported in the subject article were related to significantly different electron affinities. The different values are rationalized using negative ion mass spectral data. Electron affinities for polycyclic aromatic hydrocarbons are reported from the temperature dependence of unpublished electron capture detector data. These are compared with published values and the largest values are assigned to the ground state. The ground state adiabatic electron affinities: (eV) pentacene, 1.41 (3); tetracene, 1.058 (5); benz(a)pyrene, 0.82 (4); benz(a) anthracene, 0.69 (2) anthracene, 0.68 (2); and pyrene, 0.59 (1) are used to assign excited state adiabatic electron affinities: (eV) tetracene: 0.88 (4); anthracene 0.53 (1); pyrene, 0.41 (1); benz(a)anthracene, 0.39 (10); chrysene, 0.32 (1); and phenanthrene, 0.12 (2) and ground state adiabatic electron affinities: (eV) dibenz(a,j)anthracene, 0.69 (3); dibenz(a,h)anthracene, 0.68 (3); benz(e)pyrene, 0.60 (3); and picene, 0.59 (3) from experimental data. The lifetime of benz(a)pyrene is predicted to be larger than 150 μs and for benzo(c)phenanthrene and picene about 40 μs, from ground state adiabatic electron affinities. The assignments of adiabatic electron affinities of aromatic hydrocarbons determined from electron capture detector and mass spectrometric data to ground and excited states are supported by constant electronegativities. A set of consistent ground state adiabatic electron affinities for 15 polycyclic aromatic hydrocarbons is related to lifetimes from the subject article. Copyright © 2017 John Wiley & Sons, Ltd.

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

    DEFF Research Database (Denmark)

    Rasmussen, Filip Anselm

    electronic transport, optical and chemical properties. On the other hand it has shown to be a great starting point for a systematic pertubation theory approach to obtain the so-called quasiparticle spectrum. In the GW approximation one considers the considers the potential from a charged excitation...... as if it is being screened by the electrons in the material. This method has been very successful for calculating quasiparticle energies of bulk materials but results have been more varying for 2D materials. The reason is that the 2D confined electrons are less able to screen the added charge and some...

  11. First principles calculations of structural, electronic and thermal ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 37; Issue 5. First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds. N Boukhris H Meradji S Amara Korba S Drablia S Ghemid F El Haj Hassan. Volume 37 Issue 5 August 2014 pp 1159-1166 ...

  12. First-principle calculations of the structural, electronic ...

    Indian Academy of Sciences (India)

    First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ... functional theory (DFT) combined with the quasi-harmonic .... is consistent with Vegard's law which assumes that the lat- tice constant varies .... reflects a charge-transfer effect which is due to the different.

  13. Development and application of advanced methods for electronic structure calculations

    DEFF Research Database (Denmark)

    Schmidt, Per Simmendefeldt

    . For this reason, part of this thesis relates to developing and applying a new method for constructing so-called norm-conserving PAW setups, that are applicable to GW calculations by using a genetic algorithm. The effect of applying the new setups significantly affects the absolute band positions, both for bulk......This thesis relates to improvements and applications of beyond-DFT methods for electronic structure calculations that are applied in computational material science. The improvements are of both technical and principal character. The well-known GW approximation is optimized for accurate calculations...... of electronic excitations in two-dimensional materials by exploiting exact limits of the screened Coulomb potential. This approach reduces the computational time by an order of magnitude, enabling large scale applications. The GW method is further improved by including so-called vertex corrections. This turns...

  14. Three-dimensional electron-beam dose calculations

    International Nuclear Information System (INIS)

    Shiu, A.S.

    1988-01-01

    The MDAH pencil-beam algorithm developed by Hogstrom et al (1981) has been widely used in clinics for electron-beam dose calculations for radiotherapy treatment planning. The primary objective of this research was to address several deficiencies of that algorithm and to develop an enhanced version. Two enhancements were incorporated into the pencil-beam algorithm; one models fluence rather than planar fluence, and the other models the bremsstrahlung dose using measured beam data. Comparisons of the resulting calculated dose distributions with measured dose distributions for several test phantoms have been made. From these results it is concluded (1) that the fluence-based algorithm is more accurate to use for the dose calculation in an inhomogeneous slab phantom, and (2) the fluence-based calculation provides only a limited improvement to the accuracy the calculated dose in the region just downstream of the lateral edge of an inhomogeneity. A pencil-beam redefinition model was developed for the calculation of electron-beam dose distributions in three dimensions

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

    KAUST Repository

    Richard, Ryan M.

    2016-01-05

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

  16. G4MP2, DFT and CBS-Q calculation of proton and electron affinities ...

    Indian Academy of Sciences (India)

    Sonnenberg J L, Hada M, Ehara M, Toyota K, Fukuda R,. Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O,. Nakai H, Vreven T, Montgomery J A Jr., Peralta J E,. Ogliaro F, Bearpark M, Heyd J J, Brothers E,. Kudin K N, Staroverov V N, Kobayashi R, Normand J,. Raghavachari K, Rendell A, Burant J C, Iyengar S S,.

  17. Affinity capillary electrophoresis and quantum mechanical calculations applied to investigation of [Gly(6)]-antamanide binding with sodium and potassium ions

    Czech Academy of Sciences Publication Activity Database

    Pangavhane, Sachin; Böhm, S.; Makrlík, E.; Ruzza, P.; Kašička, Václav

    2017-01-01

    Roč. 38, č. 12 (2017), s. 1551-1559 ISSN 0173-0835 R&D Projects: GA ČR(CZ) GA15-01948S Institutional support: RVO:61388963 Keywords : affinity capillary electrophoresis * density functional theory * [Gly(6)]-antamanide * peptide complex * stability constant Subject RIV: CB - Analytical Chemistry, Separation OBOR OECD: Analytical chemistry Impact factor: 2.744, year: 2016

  18. Ab initio calculation of electron excitation energies in solids

    International Nuclear Information System (INIS)

    Louie, S.G.

    1996-02-01

    Progress in the first-principles calculation of electron excitation energies in solids is discussed. Quasiparticle energies are computed by expanding the electron self energy to first order in the screened Coulomb interaction in the so-called GW approximation. The method was applied to explain and predict spectroscopic properties of a variety of systems. Several illustrative applications to semiconductors, materials under pressure, chemisorption, and point defects in solids are presented. A recent reformulation of the method employing mixed- space functions and imaginary time techniques is also discussed

  19. Calculation of the mobility of electrons injected in liquid argon

    International Nuclear Information System (INIS)

    Ascarelli, G.

    1986-01-01

    A model calculation is carried out in which we evaluate the mobility of electrons injected in liquid argon. Scattering by both phonons and static density fluctuations is taken into account. The calculation for the mobility limited by phonon scattering differs from the usual calculation in crystals by considering both the local changes in the deformation potential and the changes of the amplitude of the phonons that are caused by the existence of density fluctuations. The calculation of the mobility limited by scattering from density fluctuations is carried out with the assumption that they give rise to a square-well (or barrier) potential that will scatter the electrons. The above perturbation ΔV 0 is related to a density fluctuation Δn by ΔV 0 = V 0 (n-bar+Δn)-V 0 (n-bar). The scattering volumes Ω, where the density fluctuation Δn is located, are weighted by exp(-r/xi) where xi is the correlation length and r is the radius of Ω. The magnitude of the different density fluctuations is weighted by exp[-(Δn) 2 Ω/2nS(0)], where S(0) = nk/sub B/TK/sub T/, K/sub T/ is the isothermal compressibility. The calculation of the mean free path is carried out using partial waves. Both scattering mechanisms, scattering by phonons and static density fluctuations, give comparable contributions to the mobility

  20. Nonempirical electron-correlation calculations on ALik and Alik+1+ clusters formed with elements from the second and third periods

    International Nuclear Information System (INIS)

    Mebel', A.M.; Klimenko, N.M.; Charkin, O.P.

    1988-01-01

    Several basic sets have been used (from 3-21 G A * to DZHD + P A ) with electron correlation in the Meller-Plesset MP3 approximation in nonempirical calculations on ALi k+1 + and ALi K+1 + lithium clusters (CLi 2 , CLi 3 + , NLi 3 , NLi 4 + , OLi 2 , OLi 3 + , etc.) formed with elements from the second and third periods in the lowest singlet states. A study has been made on the effects of the approximation on the results. Several reference systems are used to show that the SCF/3-21G A * approximation describes the lithide geometry satisfactorily, while MP3/DZHD + P A gives a satisfactory description of the affinity of Ali k for Li + . These approximations have been taken as optimal for calculations on the other compounds. The Li + affinities are highest for NLi 3 and PLi 3 (90 and 84 kcal correspondingly) and decrease as A varies along the subgroups from the second to the third and the lower sp periods, as well as when A varies in each period from the middle to the start or end. The affinities of the analogous compounds for Na + are less by 5-10 kcal than those for Li + . The values are compared with the proton affinities for the related hydrides AK k

  1. Calculation of electron scattering on the He+ ion

    International Nuclear Information System (INIS)

    Bray, I.; McCarthy, I.E.; Wigley, J.; Stelbovics, A.T.

    1993-11-01

    The Convergent Close-Coupling method is applied to the calculation of electron scattering on the ground state of He + . The inclusion of the treatment of the continuum, even below the ionization threshold, significantly reduces the calculated 2S cross section. Generally, it shows good agreement with the measurements of the 2S excitation cross section, though in the vicinity of a few eV near threshold the results are characteristically higher than the experiment. Complete quantitative agreement is obtained with the measurement of the total ionization cross section from threshold to 700 eV. 18 refs., 3 fig

  2. Wavelets in self-consistent electronic structure calculations

    International Nuclear Information System (INIS)

    Wei, S.; Chou, M.Y.

    1996-01-01

    We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H 2 and O 2 , using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically. copyright 1996 The American Physical Society

  3. Thick-Restart Lanczos Method for Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Simon, Horst D.; Wang, L.-W.; Wu, Kesheng

    1999-01-01

    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

  4. Structure of the Zymomonas mobilis respiratory chain: oxygen affinity of electron transport and the role of cytochrome c peroxidase.

    Science.gov (United States)

    Balodite, Elina; Strazdina, Inese; Galinina, Nina; McLean, Samantha; Rutkis, Reinis; Poole, Robert K; Kalnenieks, Uldis

    2014-09-01

    The genome of the ethanol-producing bacterium Zymomonas mobilis encodes a bd-type terminal oxidase, cytochrome bc1 complex and several c-type cytochromes, yet lacks sequences homologous to any of the known bacterial cytochrome c oxidase genes. Recently, it was suggested that a putative respiratory cytochrome c peroxidase, receiving electrons from the cytochrome bc1 complex via cytochrome c552, might function as a peroxidase and/or an alternative oxidase. The present study was designed to test this hypothesis, by construction of a cytochrome c peroxidase mutant (Zm6-perC), and comparison of its properties with those of a mutant defective in the cytochrome b subunit of the bc1 complex (Zm6-cytB). Disruption of the cytochrome c peroxidase gene (ZZ60192) caused a decrease of the membrane NADH peroxidase activity, impaired the resistance of growing culture to exogenous hydrogen peroxide and hampered aerobic growth. However, this mutation did not affect the activity or oxygen affinity of the respiratory chain, or the kinetics of cytochrome d reduction. Furthermore, the peroxide resistance and membrane NADH peroxidase activity of strain Zm6-cytB had not decreased, but both the oxygen affinity of electron transport and the kinetics of cytochrome d reduction were affected. It is therefore concluded that the cytochrome c peroxidase does not terminate the cytochrome bc1 branch of Z. mobilis, and that it is functioning as a quinol peroxidase. © 2014 The Authors.

  5. First principle calculations of alkali hydride electronic structures

    International Nuclear Information System (INIS)

    Novakovic, N; Radisavljevic, I; Colognesi, D; Ostojic, S; Ivanovic, N

    2007-01-01

    Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties

  6. Numerical shoves and countershoves in electron transport calculations

    International Nuclear Information System (INIS)

    Filippone, W.L.

    1986-01-01

    The justification for applying the relatively complex (compared to S/sub n/) streaming ray (SR) algorithm to electron transport problems is its potential for doing rapid and accurate calculations. Because of the Lagrangian treatment of the cell-uncollided electrons, the only significant sources of error are the numerical treatment of the scattering kernel and the spatial differencing scheme used for the cell-collided electrons. Considerable progress has been made in reducing the former source of error. If one is willing to pay the price, the latter source of error can be reduced to any desired level by refining the mesh size or by using high-order differencing schemes. Here the method of numerical shoves and countershoves is introduced, which reduces spatial differencing errors using relatively little additional computational effort

  7. Compilation of the calculation elements of the electronic equipments reliability

    International Nuclear Information System (INIS)

    Lefevre, R.; D'Harcourt, A.; Dupuy, G.

    1968-01-01

    The aim of this work is to allow the practical execution of the estimated calculation of the electronic devices reliability and to standardize the source and the approach of the calculations while giving a systematic character to their execution mode. The systematic character of the calculations allows a comparison of the reliability of different materials and a rapid control of the calculations validity; at last, it brings out the use conditions of all the components of a set. A reliability calculation made according to the method described here reveals: -components badly used -the relative influence on the reliability of the set, of a component or a components group taking into account of the number, of the characteristics and of the use of these ones. At last, the results of the calculation allows to organize the exploitation (availability) and the maintenance (staff, stock of components) of the materials. The failure rates given in this book are only relating to the components service-life and do not correspond to precocious failures. (authors) [fr

  8. Electronic structure calculations on nitride semiconductors and their alloys

    International Nuclear Information System (INIS)

    Dugdale, D.

    2000-09-01

    Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotential method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations. The empirical pseudopotential method is also used in this work. Pseudopotentials for each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k.p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular. valence band offsets for nitride heterojunctions are calculated, and a strong forward- backward asymmetry in the band offset is found, in good agreement with other results in the literature. (author)

  9. Photoelectric emission from negative-electron-affinity diamond (111) surfaces: Exciton breakup versus conduction-band emission

    International Nuclear Information System (INIS)

    Bandis, C.; Pate, B.B.

    1995-01-01

    We have recently reported that bound electron-hole pairs (Mott-Wannier excitons) are the dominant source of photoelectron emission from specially prepared [''as-polished'' C(111)-(1x1):H] negative-electron-affinity diamond surfaces for near-band-gap excitation up to 0.5 eV above threshold [C. Bandis and B. B. Pate, Phys. Rev. Lett. 74, 777 (1995)]. It was found that photoexcited excitons transport to the surface, break up, and emit their electron. In this paper, we extend the study of exciton-derived emission to include partial yield (constant final-state) analysis as well as angular distribution measurements of the photoelectric emission. In addition, we find that exciton-derived emission does not always dominate. Photoelectric emission properties of the in situ ''rehydrogenated'' (111)-(1x1):H diamond surface are characteristically different than emission observed from the as-polished (111)-(1x1):H surface. The rehydrogenated surface has additional downward band bending as compared to the as-polished surface. In confirmation of the assignment of photoelectric yield to exciton breakup emission, we find a significant enhancement of the total electron yield when the downward band bending of the hydrogenated surface is increased. The functional form of the observed total electron yield demonstrates that, in contrast to the as-polished surface, conduction-band electrons are a significant component of the observed photoelectric yield from the in situ hydrogenated (111)-(1x1):H surface. Furthermore, electron emission characteristics of the rehydrogenated surface confirms our assignment of a Fan phonon-cascade mechanism for thermalization of excitons

  10. Convergent j-matrix calculation of electron-helium resonances

    International Nuclear Information System (INIS)

    Konovalov, D.A.; McCarthy, I.E.

    1994-12-01

    Resonance structures in n=2 and n=3 electron-helium excitation cross sections are calculated using the J-matrix method. The number of close-coupled helium bound and continuum states is taken to convergence, e.g. about 100 channels are coupled for each total spin and angular momentum. It is found that the present J-matrix results are in good shape agreement with recent 29-state R-matrix calculations. However the J-matrix absolute cross sections are slightly lower due to the influence of continuum channels included in the present method. Experiment and theory agree on the positions of n=2 and n=3 resonances. 22 refs., 1 tab.; 3 figs

  11. Comparison of optimization methods for electronic-structure calculations

    International Nuclear Information System (INIS)

    Garner, J.; Das, S.G.; Min, B.I.; Woodward, C.; Benedek, R.

    1989-01-01

    The performance of several local-optimization methods for calculating electronic structure is compared. The fictitious first-order equation of motion proposed by Williams and Soler is integrated numerically by three procedures: simple finite-difference integration, approximate analytical integration (the Williams-Soler algorithm), and the Born perturbation series. These techniques are applied to a model problem for which exact solutions are known, the Mathieu equation. The Williams-Soler algorithm and the second Born approximation converge equally rapidly, but the former involves considerably less computational effort and gives a more accurate converged solution. Application of the method of conjugate gradients to the Mathieu equation is discussed

  12. Self-consistent electronic-structure calculations for interface geometries

    International Nuclear Information System (INIS)

    Sowa, E.C.; Gonis, A.; MacLaren, J.M.; Zhang, X.G.

    1992-01-01

    This paper describes a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfect crystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method

  13. Parallelization for first principles electronic state calculation program

    International Nuclear Information System (INIS)

    Watanabe, Hiroshi; Oguchi, Tamio.

    1997-03-01

    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)

  14. Ytterbium doped silicon clusters YbSi{sub n} (n = 4–10) and their anions: Structures, thermochemistry, and electron affinities

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Xiaohong [School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); Hao, Dongsheng [School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); School of Mining and Technology, Inner Mongolia University of Technology, Hohhot 010051 (China); Yang, Jucai, E-mail: yangjc@imut.edu.cn [School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); School of Energy and Power Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China)

    2015-11-05

    Highlights: • The ground-state structure of YbSi{sub n} and its anion is substitutional structure. • The four DFT AEAs are in excellent agreement with the experimental data. • Theoretical AEA of 2.33 eV of YbSi{sub 9} is more reasonable than the experimental 2.60 eV. • Hardness analysis reveals that doping Yb to Si{sub n} raises photochemical sensitivity. • Relative stabilities of YbSi{sub n} and their anions are examined. - Abstract: The structures, electron affinities, dissociation energies, hardness, and dipole moments of YbSi{sub n} (n = 4–10) and their anions were examined using B3LYP, TPSSh, PBE and wB97X methods. The lowest-energy structures can be regarded as replacing a Si of the ground-state structure of Si{sub n+1} with a Yb atom. The theoretical adiabatic electron affinities (AEAs) of YbSi{sub n} are in excellent agreement with experimental data. The average absolute errors from experiment are by 0.08, 0.07, 0.05 and 0.08 eV at the B3LYP, the TPSSh, the PBE and the wB97X levels, respectively. Theoretical AEAs of 2.33 ± 0.05 eV for YbSi{sub 9} are more reliable than the experimental value of 2.60 ± 0.05 eV. The hardness analysis reveals that doping Yb atom to Si{sub n} (n = 4–10) clusters raises the photochemical sensitivity. The dissociation energies of Yb atom from YbSi{sub n} and their anions were calculated to examine relative stabilities.

  15. Efficient evaluation of atom tunneling combined with electronic structure calculations.

    Science.gov (United States)

    Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes

    2018-03-14

    Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H 3 BNH 3 molecule dissociates to form H 2 . Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.

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

    International Nuclear Information System (INIS)

    Hicks, Latorya D.; Fry, Albert J.; Kurzweil, Vanessa C.

    2004-01-01

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

  17. Measurement of the electron affinity of As and the fine structure of As- using infrared threshold photodetachment spectroscopy

    International Nuclear Information System (INIS)

    Walter, C W; Gibson, N D; Field, R L III; Snedden, A P; Shapiro, J Z; Janczak, C M; Hanstorp, D

    2009-01-01

    The negative ion As - has been investigated using infrared threshold photodetachment spectroscopy. The relative cross section for neutral atom production was measured with a crossed OPO-ion beam apparatus over selected photon energy ranges between 0.63 - 0.82 eV. s-wave thresholds were observed for detachment from As - (4p 4 3 P 0,1,2 ) to the As (4p 3 4 S 3/2 ) ground state. The measurements yield preliminary values for the electron affinity of As (0.8048(2)) eV) and the fine structure intervals of As - (0.1276(2) eV for 3 P 1 - 3 P 2 and 0.1643(10) eV for 3 P 0 - 3 P 2 ). The present results substantially reduce the uncertainties in these quantities.

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

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  19. EELOSS: the program for calculation of electron energy loss data

    International Nuclear Information System (INIS)

    Tanaka, Shun-ichi

    1980-10-01

    A computer code EELOSS has been developed to obtain the electron energy loss data required for shielding and dosimetry of beta- and gamma-rays in nuclear plants. With this code, the following data are obtainable for any energy from 0.01 to 15 MeV in any medium (metal, insulator, gas, compound, or mixture) composed of any choice of 69 elements with atomic number 1 -- 94: a) Collision stopping power, b) Restricted collision stopping power, c) Radiative stopping power, and d) Bremsstrahlung production cross section. The availability of bremsstrahlung production cross section data obtained by the EELOSS code is demonstrated by the comparison of calculated gamma-ray spectrum with measured one in Pb layer, where electron-photon cascade is included implicitly. As a result, it is concluded that the uncertainty in the bremsstrahlung production cross sections is negligible in the practical shielding calculations of gamma rays of energy less than 15 MeV, since the bremsstrahlung production cross sections increase with the gamma-ray energy and the uncertainty for them decreases with increasing the gamma-ray energy. Furthermore, the accuracy of output data of the EELOSS code is evaluated in comparison with experimental data, and satisfactory agreements are observed concerning the stopping power. (J.P.N.)

  20. Improved scFv Anti-HIV-1 p17 Binding Affinity Guided from the Theoretical Calculation of Pairwise Decomposition Energies and Computational Alanine Scanning

    Directory of Open Access Journals (Sweden)

    Panthip Tue-ngeun

    2013-01-01

    Full Text Available Computational approaches have been used to evaluate and define important residues for protein-protein interactions, especially antigen-antibody complexes. In our previous study, pairwise decomposition of residue interaction energies of single chain Fv with HIV-1 p17 epitope variants has indicated the key specific residues in the complementary determining regions (CDRs of scFv anti-p17. In this present investigation in order to determine whether a specific side chain group of residue in CDRs plays an important role in bioactivity, computational alanine scanning has been applied. Molecular dynamics simulations were done with several complexes of original scFv anti-p17 and scFv anti-p17mutants with HIV-1 p17 epitope variants with a production run up to 10 ns. With the combination of pairwise decomposition residue interaction and alanine scanning calculations, the point mutation has been initially selected at the position MET100 to improve the residue binding affinity. The calculated docking interaction energy between a single mutation from methionine to either arginine or glycine has shown the improved binding affinity, contributed from the electrostatic interaction with the negative favorably interaction energy, compared to the wild type. Theoretical calculations agreed well with the results from the peptide ELISA results.

  1. Assessing the effect of electron density in photon dose calculations

    International Nuclear Information System (INIS)

    Seco, J.; Evans, P. M.

    2006-01-01

    Photon dose calculation algorithms (such as the pencil beam and collapsed cone, CC) model the attenuation of a primary photon beam in media other than water, by using pathlength scaling based on the relative mass density of the media to water. In this study, we assess if differences in the electron density between the water and media, with different atomic composition, can influence the accuracy of conventional photon dose calculations algorithms. A comparison is performed between an electron-density scaling method and the standard mass-density scaling method for (i) tissues present in the human body (such as bone, muscle, etc.), and for (ii) water-equivalent plastics, used in radiotherapy dosimetry and quality assurance. We demonstrate that the important material property that should be taken into account by photon dose algorithms is the electron density, and not the mass density. The mass-density scaling method is shown to overestimate, relative to electron-density predictions, the primary photon fluence for tissues in the human body and water-equivalent plastics, where 6%-7% and 10% differences were observed respectively for bone and air. However, in the case of patients, differences are expected to be smaller due to the large complexity of a treatment plan and of the patient anatomy and atomic composition and of the smaller thickness of bone/air that incident photon beams of a treatment plan may have to traverse. Differences have also been observed for conventional dose algorithms, such as CC, where an overestimate of the lung dose occurs, when irradiating lung tumors. The incorrect lung dose can be attributed to the incorrect modeling of the photon beam attenuation through the rib cage (thickness of 2-3 cm in bone upstream of the lung tumor) and through the lung and the oversimplified modeling of electron transport in convolution algorithms. In the present study, the overestimation of the primary photon fluence, using the mass-density scaling method, was shown

  2. Benchmark Calculations for Electron Collisions with Complex Atoms

    International Nuclear Information System (INIS)

    Zatsarinny, Oleg; Bartschat, Klaus

    2014-01-01

    The B-spline R-matrix (BSR) approach [1,2] is based on the non-perturbative close-coupling method. As such it is, in principle, based on an exact expansion of the solution of the time-independent Schrödinger equation, as an infinite sum/integral of N-electron target states coupled to the wave function of the scattering projectile. The N-electron target states, again, can in principle be calculated with almost arbitrary accuracy using sufficiently large configuration-interaction expansions and the correct interaction hamiltonian. In practice, of course, the infinite expansions have to be cut off in some way and the exact hamiltonian may not be available. In the collision part of the BSR method, the integral over the ionization continuum and the infinite sum over high-lying Rydberg states are replaced by a finite sum over square-integrable pseudo-states. Also, a number of inner shells are treated as (partially) inert, i.e., a minimum number of electrons are required in those subshells.

  3. Enamel dose calculation by electron paramagnetic resonance spectral simulation technique

    International Nuclear Information System (INIS)

    Dong Guofu; Cong Jianbo; Guo Linchao; Ning Jing; Xian Hong; Wang Changzhen; Wu Ke

    2011-01-01

    Objective: To optimize the enamel electron paramagnetic resonance (EPR) spectral processing by using the EPR spectral simulation method to improve the accuracy of enamel EPR dosimetry and reduce artificial error. Methods: The multi-component superimposed EPR powder spectral simulation software was developed to simulate EPR spectrum models of the background signal (BS) and the radiation- induced signal (RS) of irradiated enamel respectively. RS was extracted from the multi-component superimposed spectrum of irradiated enamel and its amplitude was calculated. The dose-response curve was then established for calculating the doses of a group of enamel samples. The result of estimated dose was compared with that calculated by traditional method. Results: BS was simulated as a powder spectrum of gaussian line shape with the following spectrum parameters: g=2.00 35 and Hpp=0.65-1.1 mT, RS signal was also simulated as a powder spectrum but with axi-symmetric spectrum characteristics. The spectrum parameters of RS were: g ⊥ =2.0018, g ‖ =1.9965, Hpp=0.335-0.4 mT. The amplitude of RS had a linear response to radiation dose with the regression equation as y=240.74x + 76 724 (R 2 =0.9947). The expectation of relative error of dose estimation was 0.13. Conclusions: EPR simulation method has improved somehow the accuracy and reliability of enamel EPR dose estimation. (authors)

  4. A practical approach for electron monitor unit calculation

    International Nuclear Information System (INIS)

    Choi, David; Patyal, Baldev; Cho, Jongmin; Cheng, Ing Y; Nookala, Prashanth

    2009-01-01

    Electron monitor unit (MU) calculation requires measured beam data such as the relative output factor (ROF) of a cone, insert correction factor (ICF) and effective source-to-surface distance (ESD). Measuring the beam data to cover all possible clinical cases is not practical for a busy clinic because it takes tremendous time and labor. In this study, we propose a practical approach to reduce the number of data measurements without affecting accuracy. It is based on two findings of dosimetric properties of electron beams. One is that the output ratio of two inserts is independent of the cone used, and the other is that ESD is a function of field size but independent of cone and jaw opening. For the measurements to prove the findings, a parallel plate ion chamber (Markus, PTW 23343) with an electrometer (Cardinal Health 35040) was used. We measured the outputs to determine ROF, ICF and ESD of different energies (5-21 MeV). Measurements were made in a Plastic Water(TM) phantom or in water. Three linear accelerators were used: Siemens MD2 (S/N 2689), Siemens Primus (S/N 3305) and Varian Clinic 21-EX (S/N 1495). With these findings, the number of data set to be measured can be reduced to less than 20% of the data points. (note)

  5. Auxiliary basis expansions for large-scale electronic structure calculations.

    Science.gov (United States)

    Jung, Yousung; Sodt, Alex; Gill, Peter M W; Head-Gordon, Martin

    2005-05-10

    One way to reduce the computational cost of electronic structure calculations is to use auxiliary basis expansions to approximate four-center integrals in terms of two- and three-center integrals, usually by using the variationally optimum Coulomb metric to determine the expansion coefficients. However, the long-range decay behavior of the auxiliary basis expansion coefficients has not been characterized. We find that this decay can be surprisingly slow. Numerical experiments on linear alkanes and a toy model both show that the decay can be as slow as 1/r in the distance between the auxiliary function and the fitted charge distribution. The Coulomb metric fitting equations also involve divergent matrix elements for extended systems treated with periodic boundary conditions. An attenuated Coulomb metric that is short-range can eliminate these oddities without substantially degrading calculated relative energies. The sparsity of the fit coefficients is assessed on simple hydrocarbon molecules and shows quite early onset of linear growth in the number of significant coefficients with system size using the attenuated Coulomb metric. Hence it is possible to design linear scaling auxiliary basis methods without additional approximations to treat large systems.

  6. Cluster model calculations of the solid state materials electron structure

    International Nuclear Information System (INIS)

    Pelikan, P.; Biskupic, S.; Banacky, P.; Zajac, A.; Svrcek, A.; Noga, J.

    1997-01-01

    Materials of the general composition ACuO 2 are the parent compounds of so called infinite layer superconductors. In the paper presented the electron structure of the compounds CaCuO 2 , SrCuO2, Ca 0.86 Sr 0.14 CuO2 and Ca 0.26 Sr 0.74 CuO 2 were calculated. The cluster models consisting of 192 atoms were computed using quasi relativistic version of semiempirical INDO method. The obtained results indicate the strong ionicity of Ca/Sr-O bonds and high covalency of Cu-bonds. The width of energy gap at the Fermi level increases as follows: Ca 0.26 Sr 0.74 CuO 2 0.86 Sr 0.14 CuO2 2 . This order correlates with the fact that materials of the composition Ca x Sr 1-x CuO 2 have have the high temperatures of the superconductive transition (up to 110 K). Materials partially substituted by Sr 2+ have also the higher density of states in the close vicinity at the Fermi level that ai the additional condition for the possibility of superconductive transition. It was calculated the strong influence of the vibration motions to the energy gap at the Fermi level. (authors). 1 tabs., 2 figs., 10 refs

  7. Spectral-Product Methods for Electronic Structure Calculations (Preprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Mills, J. E; Boatz, J. A

    2006-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

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

    National Research Council Canada - National Science Library

    Langhoff, P. W; Hinde, R. J; Mills, J. D; Boatz, J. A

    2007-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  9. Calculation of nuclear excitation in an electron transition

    Energy Technology Data Exchange (ETDEWEB)

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

    1989-11-06

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

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

    International Nuclear Information System (INIS)

    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 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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1990-12-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Bolch, W.E.; Poston, J.W. Sr. (Texas A and M Univ., College Station, TX (USA). Dept. of Nuclear Engineering)

    1990-12-01

    Ionizing radiation has broad uses in modern science and medicine. These uses often require the calculation of energy deposition in the irradiated media and, usually, the medium of interest is the human body. Energy deposition from radioactive sources within the human body and the effects of such deposition are considered in the field of internal dosimetry. In July of 1988, a three-year research project was initiated by the Nuclear Engineering Department at Texas A M University under the sponsorship of the US Department of Energy. The main thrust of the research was to consider, for the first time, the detailed spatial transport of electron and beta particles in the estimation of average organ doses under the Medical Internal Radiation Dose (MIRD) schema. At the present time (December of 1990), research activities are continuing within five areas. Several are new initiatives begun within the second or third year of the current contract period. They include: (1) development of small-scale dosimetry; (2) development of a differential volume phantom; (3) development of a dosimetric bone model; (4) assessment of the new ICRP lung model; and (5) studies into the mechanisms of DNA damage. A progress report is given for each of these tasks within the Comprehensive Report. In each use, preliminary results are very encouraging and plans for further research are detailed within this document. 22 refs., 13 figs., 1 tab.

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

    International Nuclear Information System (INIS)

    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 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

  14. Cross sections for electron and photon processes required by electron-transport calculations

    International Nuclear Information System (INIS)

    Peek, J.M.

    1979-11-01

    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

  15. Electronic structure of PPP@ZnO from all-electron quasiarticle calculations

    Science.gov (United States)

    Höffling, Benjamin; Nabok, Dimitri; Draxl, Claudia; Condensed Matter Theory Group, Humboldt University Berlin Team

    We investigate the electronic properties of poly(para-phenylene) (PPP) adsorbed on the non-polar (001) surface of rocksalt (rs) ZnO using all-electron density functional theory (DFT) as well as quasiparticle (QP) calculations within the GW approach. A particular focus is put on the electronic band discontinuities at the interface, where we investigate the impact of quantum confinement, molecular polarization, and charge rearrangement. For our prototypical system, PPP@ZnO, we find a type-I heterostructure. Comparison of the band offsets derived from a QP-treatment of the hybrid system with predictions based on mesoscopic methods, like the Shockley-Anderson model or alignment via the electrostatic potential, reveals the inadequacy of these simple approaches for the prediction of the electronic structure of such inorganic/organic heterosystems. Finally, we explore the optical excitations of the interface compared to the features of the pristine components and discuss the methodological implications for the ab-initio treatment of interface electronics.

  16. Relativistic electronic structure calculations on endohedral Gd rate at C60, La rate at C60, Gd rate at C74, and La rate at C74

    International Nuclear Information System (INIS)

    Lu, J.; Zhang, X.; Zhao, X.

    2000-01-01

    Relativistic discrete-variational local density functional calculations on endohedral Gd rate at C 60 , La rate at C 60 ,Gd rate at C 74 , and La rate at C 74 are performed. All the C 60 - and C 74 -derived levels are lowered upon endohedral Gd and La doping. Both the Gd (4f 7 5d 1 6s 2 ) and La (5d 1 6s 2 ) atoms only donate their two 6s valence electrons to the cages, leaving behind their 5d electrons when they are placed at the cage centers. Compared with large-band-gap C 60 , small-band-gap C 74 and Gd (La)-metallofullerenes have strong both electron-donating and electron-accepting characters, and the calculated ionization potentials and electron affinities for them agree well with the available experimental data. (orig.)

  17. Calculating the Na⁺ translocating V-ATPase catalytic site affinity for substrate binding by homology modeled NtpA monomer using molecular dynamics/free energy calculation.

    Science.gov (United States)

    Muhammed, Zahed; Arai, Satoshi; Saijo, Shinya; Yamato, Ichiro; Murata, Takeshi; Suenaga, Atsushi

    2012-07-01

    Vacuolar ATPase (V-ATPase) of Enterococcus hirae is composed of a soluble catalytic domain (V₁; NtpA₃-B₃-D-G) and an integral membrane domain (V₀; NtpI-K₁₀) connected by a central and two peripheral stalks (NtpC, NtpD-G and NtpE-F). Recently nucleotide binding of catalytic NtpA monomer has been reported (Arai et al.). In the present study, we calculated the nucleotide binding affinity of NtpA by molecular dynamics (MD) simulation/free energy calculation using MM-GBSA approach based on homology modeled structure of NtpA monomer docked with ATP analogue, adenosine 5'-[β, γ-imido] triphosphate (AMP-PNP). The calculated binding free energies showed qualitatively good agreement with experimental data. The calculation was cross-validated further by the rigorous method, thermodynamic integration (TI) simulation. Finally, the interaction between NtpA and nucleotides at the atomic level was investigated by the analyses of components of free energy and the optimized model structures obtained from MD simulations, suggesting that electrostatic contribution is responsible for the difference in nucleotide binding to NtpA monomer. This is the first observation and suggestion to explain the difference of nucleotide binding properties in V-ATPase NtpA subunit, and our method can be a valuable primary step to predict nucleotide binding affinity to other subunits (NtpAB, NtpA₃B₃) and to explore subunit interactions and eventually may help to understand energy transduction mechanism of E. hirae V-ATPase. Copyright © 2012 Elsevier Inc. All rights reserved.

  18. DFT study on the effect of exocyclic substituents on the proton affinity of 1-methylimidazole

    International Nuclear Information System (INIS)

    Liu, Haining; Bara, Jason E.; Turner, C. Heath

    2013-01-01

    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 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 a values

  19. Convergent Close-Coupling Calculations for Electron-Atom and Electron-Molecule Scattering

    International Nuclear Information System (INIS)

    Fursa, Dmitry; Zammit, M.C.; Bostock, C.J.; Bray, I.

    2014-01-01

    The Convergent Close-Coupling (CCC) method developed in our group has been applied extensively to study electron-atom/ion collisions and recently has been extended to electron collisions with diatomic molecules. This approach relies on the ability to represent the infinite number of target bound states and its continuum via a finite number of states obtained by a diagonalization of the target in a square-integrable (Sturmian) one-electron basis. We normally use a Laguerre basis though other choices are possible, for example a boxed-based basis or a B-spline basis. The choice of the basis is governed by the physical problem under consideration. As the size of a Sturmian basis increases the calculated negative energy states (relative to the corresponding ionization stage of the target) converge to the target true bound states and the positive energy states provide an increasingly dense representation of the target continuum. We then perform a multichannel expansion of the total (projectile plus target electrons) wave function and formulate a set of close-coupling equations. These equations are transformed into momentum space where they take the form of the Lippmann-Schwinger equations for the T-matrix. A solution of the T-matrix equations is obtained at each total energy E by converting them into a set of linear equations that are solved by standard techniques. We perform a partial-wave expansion of the projectile wave function and take into account the symmetry of the scattering system (e.g, total spin, parity, etc.) in order to reduce the size of the coupled equations and make calculations feasible. As soon as the T-matrix is obtained we can evaluate scattering amplitudes and cross sections for the transitions of interest. For the case of molecular targets the formulation is done within the fixed-nuclei approximation. We adopt a single-centre approach in CCC calculations. This allows us to utilize a great deal of computational development thoroughly tested for

  20. New method of ionization energy calculation for two-electron ions

    International Nuclear Information System (INIS)

    Ershov, D.K.

    1997-01-01

    A new method for calculation of the ionization energy of two-electron ions is proposed. The method is based on the calculation of the energy of second electron interaction with the field of an one-electron ion the potential of which is well known

  1. Calculation of beam source geometry of electron accelerator for radiation technologies

    International Nuclear Information System (INIS)

    Balalykin, N.I.; Derendyaev, Yu.S.; Dolbilov, G.V.; Karlov, A.A.; Korenev, S.A.; Petrov, V.A.; Smolyakova, T.F.

    1994-01-01

    ELLIPT and GRAFOR programmes written in FORTRAN language were developed to calculate the geometry of an electron source. The programmes enable calculation of electromagnetic field of the source and electron trajectories in the source under preset boundary and initial conditions. The GRAFOR programme allows to display electric field curves and calculated trajectories of large particles. 4 refs., 1 fig

  2. Calculation and construction of electron-diffraction photographs using computer

    International Nuclear Information System (INIS)

    Khayurov, S.S.; Notkin, A.B.

    1981-01-01

    A method of computer construction and indexing of theoretical electronograms for monophase structures with arbitrary type of crystal lattice and for polyphase ones with known orientational coorrelations between phases is presented. Electron-diffraction photograph is presented, obtained from the foil area of two-phase VT22 alloy at β phase orientation in comparison with theoretical electron-diffraction photographs, built ap by computer, with the [100] β phase zone axis and with three variants of α phase orientation relatively to β phase. It is shown that on the experimental electron-diffraction photograph simultaneously presents α-phase three orientations, which reflexes can be indexing correctly [ru

  3. Ab-initio electronic band structure calculations for beryllium chalcogenides

    International Nuclear Information System (INIS)

    Kalpana, G.; Pari, G.; Yousuf, Mohammad

    1997-01-01

    The first principle tight-binding linear muffin-tin orbital method within the local density approximation (LDA) has been used to calculate the ground state properties, structural phase transition and pressure dependence of band gap of BeS, BeSe and BeTe. We have calculated the energy-volume relations for these compounds in the B3 and B8 phases. The calculated lattice parameters, bulk modulus and the pressure-volume relation were found to be in good agreement with the recent experimental results. The calculated B3→B8 structural transition pressure for BeS, BeSe and BeTe agree well with the recent experimental results. Our calculations show that these compounds are indirect band gap (Γ-X) semiconductors at ambient conditions. The calculated band gap values are found to be underestimated by 20-30% which is due to the usage of LDA. After the structural transition to the B8 phase, BeS continues to be indirect band gap semiconductors and ultimately above 100 GPa it metallises, BeSe and BeTe are metallic at the B3→B8 structural transition. (author)

  4. Quasiparticle GW calculations within the GPAW electronic structure code

    DEFF Research Database (Denmark)

    Hüser, Falco

    The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...... and use their knowledge to design new materials for a vast range of applications. Todays hottest topics are, amongst many others, better materials for energy conversion (e.g. solar cells), energy storage (batteries) and catalysts for the removal of environmentally dangerous exhausts. The mentioned...... 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...

  5. Grid-based electronic structure calculations: The tensor decomposition approach

    Energy Technology Data Exchange (ETDEWEB)

    Rakhuba, M.V., E-mail: rakhuba.m@gmail.com [Skolkovo Institute of Science and Technology, Novaya St. 100, 143025 Skolkovo, Moscow Region (Russian Federation); Oseledets, I.V., E-mail: i.oseledets@skoltech.ru [Skolkovo Institute of Science and Technology, Novaya St. 100, 143025 Skolkovo, Moscow Region (Russian Federation); Institute of Numerical Mathematics, Russian Academy of Sciences, Gubkina St. 8, 119333 Moscow (Russian Federation)

    2016-05-01

    We present a fully grid-based approach for solving Hartree–Fock and all-electron Kohn–Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm depends linearly with respect to the one-dimensional grid size. Linear complexity allows for the usage of fine grids, e.g. 8192{sup 3} and, thus, cheap extrapolation procedure. We test the proposed approach on closed-shell atoms up to the argon, several molecules and clusters of hydrogen atoms. All tests show systematical convergence with the required accuracy.

  6. Laser photoelectron spectroscopy of MnH - 2, FeH - 2, CoH - 2, and NiH - 2: Determination of the electron affinities for the metal dihydrides

    Science.gov (United States)

    Miller, Amy E. S.; Feigerle, C. S.; Lineberger, W. C.

    1986-04-01

    The laser photoelectron spectra of MnH-2, FeH-2, CoH-2, and NiH-2 and the analogous deuterides are reported. Lack of vibrational structure in the spectra suggests that all of the dihydrides and their negative ions have linear geometries, and that the transitions observed in the spectra are due to the loss of nonbonding d electrons. The electron affinities for the metal dihydrides are determined to be 0.444±0.016 eV for MnH2, 1.049±0.014 eV for FeH2, 1.450±0.014 eV for CoH2, and 1.934±0.008 eV for NiH2. Electronic excitation energies are provided for excited states of FeH2, CoH2, and NiH2. Electron affinities and electronic excitation energies for the dideuterides are also reported. A limit on the electron affinity of CrH2 of ≥2.5 eV is determined. The electron affinities of the dihydrides directly correlate with the electron affinities of the high-spin states of the monohydrides, and with the electron affinities of the metal atoms. These results are in agreement with a qualitative model developed for bonding in the monohydrides.

  7. First principles calculations of structural, electronic and thermal ...

    Indian Academy of Sciences (India)

    Administrator

    2013-07-28

    Jul 28, 2013 ... The structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and BeTe using .... results for all the systems are presented in table 1, along ... as interatomic bonding, equations of state and phonon spectra.

  8. Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.

    Science.gov (United States)

    Mena-Ulecia, Karel; Gonzalez-Norambuena, Fabian; Vergara-Jaque, Ariela; Poblete, Horacio; Tiznado, William; Caballero, Julio

    2018-02-05

    Protein kinases (PKs) discriminate between closely related sequences that contain serine, threonine, and/or tyrosine residues. Such specificity is defined by the amino acid sequence surrounding the phosphorylatable residue, so that it is possible to identify an optimal recognition motif (ORM) for each PK. The ORM for the protein kinase A (PKA), a well-known member of the PK family, is the sequence RRX(S/T)X, where arginines at the -3 and -2 positions play a key role with respect to the primed phosphorylation site. In this work, differential affinities of PKA for the peptide substrate Kemptide (LRRASLG) and mutants that substitute the arginine residues by the unnatural peptide homoarginine were evaluated through molecular dynamics (MD) and free energy perturbation (FEP) calculations. The FEP study for the homoarginine mutants required previous elaboration of a CHARMM "arginine to homoarginine" (R2B) hybrid topology file which is available in this manuscript as Supporting Information. Mutants substituting the arginine residues by alanine, lysine, and histidine were also considered in the comparison by using the same protocol. FEP calculations allowed estimating the free energy changes from the free PKA to PKA-substrate complex (ΔΔG E→ES ) when Kemptide structure was mutated. Both ΔΔG S→ES values for homoarginine mutants were predicted with a difference below 1 kcal/mol. In addition, FEP correctly predicted that all the studied mutations decrease the catalytic efficiency of Kemptide for PKA. © 2018 Wiley Periodicals, Inc. © 2018 Wiley Periodicals, Inc.

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

    Science.gov (United States)

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

    2012-02-01

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

  10. Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions

    International Nuclear Information System (INIS)

    Havu, V.; Blum, V.; Havu, P.; Scheffler, M.

    2009-01-01

    We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as the more rigorous bottom-up approaches.

  11. Broad photoelectron spectrum and lowered electron affinity due to hydrogen in ZnOH: A joint experimental and theoretical study

    Science.gov (United States)

    Iordanov, I.; Gunaratne, K. D. D.; Harmon, C. L.; Sofo, J. O.; Castleman, A. W.

    2012-06-01

    We report a combined experimental and theoretical photoelectron spectroscopy study of ZnOH-. We find that the electron binding energy spectrum of ZnOH- reveals a broad and featureless peak between 1.4 and 2.4 eV in energy. The vertical detachment energy (VDE) of ZnOH- is determined to be 1.78 eV, which is lower than the 2.08 eV VDE of ZnO-. Our theoretical calculations match the VDE of ZnOH- accurately, but we find that the broadness of the peak cannot be explained by rotational or vibrational state excitation. The broadness of this peak is in strong contrast to the narrow and easily understood first peak of the ZnO spectrum, which features a well-resolved vibrational progression that can be readily explained by calculating the Franck-Condon transition factors. This study provides spectroscopic evidence of the effect of hydrogen on diatomic ZnO.

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

    Science.gov (United States)

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

    2010-02-05

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

  13. Calculation technique of free and impurity ion electronic structures

    International Nuclear Information System (INIS)

    Kulagin, N.A.; Sviridov, D.T.

    1986-01-01

    The monograph deals with calculation technique of free and impurity ion spectra with completed nl N -shell. The principles of the theory of irreducible tensor operators, genealogical coefficients, calculation technique of angular and radial parts of matrix elements operators are stated. The correlation accounting methods in free ions are considered in detail. The principles of the theory of crystal field and ligand field, the method of self-consistent field for impurity ions are reported. The technique efficiency based on example of lanthanum and actinium group ions is shown. Experimental data by nf N -ion spectra are given. The tables of angular coefficients, energy values of X-ray lines of rare earth ions and genealogical coefficients are given in the appendix

  14. A new approach to the electron self energy calculation

    International Nuclear Information System (INIS)

    Persson, H.; Lindgren, I.; Salomonson, S.

    1993-01-01

    We present a new practical way to calculate the first order self energy in any model potential (local or non-local). The main idea is to introduce a new straightforward way of renormalization to avoid the usual potential expansion implying a large number of diagrams in higher order QED effects. The renormalization procedure is based on defining the divergent mass term in coordinate space and decomposing it into a divergent sum over finite partial wave contributions. The unrenormalized bound self energy is equally decomposed into a partial wave (l) sum. For each partial wave the difference is taken and the sum becomes convergent. The comparably rapid asymptotic behaviour of the method is l -3 . The method is applied to lithium-like uranium, and the self energy in a Coulomb field, the finite nucleus effect and the screened self energy is calculated to an accuracy of at least one tenth of an eV. (orig.)

  15. Calculations of beam dynamics in Sandia linear electron accelerators, 1984

    International Nuclear Information System (INIS)

    Poukey, J.W.; Coleman, P.D.

    1985-03-01

    A number of code and analytic studies were made during 1984 which pertain to the Sandia linear accelerators MABE and RADLAC. In this report the authors summarize the important results of the calculations. New results include a better understanding of gap-induced radial oscillations, leakage currents in a typical MABE gas, emittance growth in a beam passing through a series of gaps, some new diocotron results, and the latest diode simulations for both accelerators. 23 references, 30 figures, 1 table

  16. Calculation of excited vector meson electron widths using QCD sum rules

    International Nuclear Information System (INIS)

    Geshkenbein, B.V.

    1984-01-01

    The sum rules are suggested which allow one to calculate the electron widths of excited vector mesons of the PSI, UPSILON, rho meson family assuming the values of their masses to be known. The calculated values of the electron widths agree with experiment

  17. An Efficient Method for Electron-Atom Scattering Using Ab-initio Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Yuan; Yang, Yonggang; Xiao, Liantuan; Jia, Suotang [Shanxi University, Taiyuan (China)

    2017-02-15

    We present an efficient method based on ab-initio calculations to investigate electron-atom scatterings. Those calculations profit from methods implemented in standard quantum chemistry programs. The new approach is applied to electron-helium scattering. The results are compared with experimental and other theoretical references to demonstrate the efficiency of our method.

  18. The calculation of electron depth-dose distributions in multilayer medium

    International Nuclear Information System (INIS)

    Wang Chuanshan; Xu Mengjie; Li Zhiliang; Feng Yongxiang; Li Panlin

    1989-01-01

    Energy deposition in multilayer medium and the depth dose distribution in the layers are studied. Based on semi-empirical calculation of electron energy absorption in matter with EDMULT program of Tabata and Ito, further work has been carried out to extend the computation to multilayer composite material. New program developed in this paper makes IBM-PC compatible with complicated electron dose calculations

  19. Wavelets as basis functions in electronic structure calculations

    International Nuclear Information System (INIS)

    Chauvin, C.

    2005-11-01

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

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

    International Nuclear Information System (INIS)

    Bray, Igor; Stelbovics, A.T.

    1992-04-01

    The convergence of the close-coupling formalism is studied by expanding the target states in an orthogonal L 2 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

  1. Monte Carlo calculations of electron transport on microcomputers

    International Nuclear Information System (INIS)

    Chung, Manho; Jester, W.A.; Levine, S.H.; Foderaro, A.H.

    1990-01-01

    In the work described in this paper, the Monte Carlo program ZEBRA, developed by Berber and Buxton, was converted to run on the Macintosh computer using Microsoft BASIC to reduce the cost of Monte Carlo calculations using microcomputers. Then the Eltran2 program was transferred to an IBM-compatible computer. Turbo BASIC and Microsoft Quick BASIC have been used on the IBM-compatible Tandy 4000SX computer. The paper shows the running speed of the Monte Carlo programs on the different computers, normalized to one for Eltran2 on the Macintosh-SE or Macintosh-Plus computer. Higher values refer to faster running times proportionally. Since Eltran2 is a one-dimensional program, it calculates energy deposited in a semi-infinite multilayer slab. Eltran2 has been modified to a two-dimensional program called Eltran3 to computer more accurately the case with a point source, a small detector, and a short source-to-detector distance. The running time of Eltran3 is about twice as long as that of Eltran2 for a similar case

  2. New directions in low energy electron molecule collision calculations

    International Nuclear Information System (INIS)

    Burke, P.G.; Noble, C.J.

    1982-01-01

    New theoretical and computational methods for studying low energy electron molecule collisions are discussed. Having considered the fixed-nuclei approximation and the form of the expansion of the total collision wavefunction, the various approximations which have been made are examined, including the static plus model exchange approximation, the static exchange approximation and the close coupling approximation, particular attention being paid to methods of including the molecular charge polarisation. Various ways which have been developed to solve the resultant equations are discussed and it is found that there is increasing emphasis being given to methods which combine the advantages of discrete multi-centre analytic bases with single centre numerical bases. (U.K.)

  3. Calculated and measured dose distribution in electron and X-ray irradiated water phantom

    CERN Document Server

    Ziaie, F; Bulka, S; Afarideh, H; Hadji-Saeid, S M

    2002-01-01

    The Bremsstrahlung yields produced by incident electrons on a tantalum converter have been calculated by using a Monte-Carlo computer code. The tantalum thickness as an X-ray converter was optimized for 2, 2.5, 5, 7.5, and 10 MeV electron beams. The dose distribution in scanning and conveyor direction for both 2 MeV electron and X-ray converted from 2 MeV electron beam have been calculated and compared with experimental results. The economical aspects of low energy electron conversion were discussed as well.

  4. Calculation of ion storage in electron beams with account of ion-ion interactions

    International Nuclear Information System (INIS)

    Perel'shtejn, Eh.A.; Shirkov, G.D.

    1979-01-01

    Ion storage in relativistic electron beams was calculated taking account of ion-ion charge exchange and ionization. The calculations were made for nitrogen ion storage from residual gas during the compression of electron rings in the adhezator of the JINR heavy ion accelerator. The calculations were made for rings of various parameters and for various pressures of the residual gas. The results are compared with analogous calculations made without account of ion-ion processes. It is shown that at heavy loading of a ring by ions ion-ion collisions play a significant part, and they should be taken into account while calculating ion storage

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

    KAUST Repository

    Sun, Haitao

    2016-05-16

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

  6. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed

    2012-08-20

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

  7. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed; Anciaux-Sedrakian, Ani; Rozanska, Xavier; Klahr, Diego; Guignon, Thomas; Fleurat-Lessard, Paul

    2012-01-01

    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.

  8. Plane-wave electronic structure calculations on a parallel supercomputer

    International Nuclear Information System (INIS)

    Nelson, J.S.; Plimpton, S.J.; Sears, M.P.

    1993-01-01

    The development of iterative solutions of Schrodinger's equation in a plane-wave (pw) basis over the last several years has coincided with great advances in the computational power available for performing the calculations. These dual developments have enabled many new and interesting condensed matter phenomena to be studied from a first-principles approach. The authors present a detailed description of the implementation on a parallel supercomputer (hypercube) of the first-order equation-of-motion solution to Schrodinger's equation, using plane-wave basis functions and ab initio separable pseudopotentials. By distributing the plane-waves across the processors of the hypercube many of the computations can be performed in parallel, resulting in decreases in the overall computation time relative to conventional vector supercomputers. This partitioning also provides ample memory for large Fast Fourier Transform (FFT) meshes and the storage of plane-wave coefficients for many hundreds of energy bands. The usefulness of the parallel techniques is demonstrated by benchmark timings for both the FFT's and iterations of the self-consistent solution of Schrodinger's equation for different sized Si unit cells of up to 512 atoms

  9. Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

    Science.gov (United States)

    Doi, Shotaro; Akai, Hisazumi

    2014-03-01

    Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

  10. The role of ab initio electronic structure calculations in studies of the strength of materials

    International Nuclear Information System (INIS)

    Sob, M.; Friak, M.; Legut, D.; Fiala, J.; Vitek, V.

    2004-01-01

    In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni 3 Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed

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

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

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

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

    KAUST Repository

    Richard, Ryan M.; Marshall, Michael S.; Dolgounitcheva, O.; Ortiz, J. V.; Bredas, Jean-Luc; Marom, Noa; Sherrill, C. David

    2016-01-01

    . 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

  13. Enzyme kinetics, inhibitors, mutagenesis and electron paramagnetic resonance analysis of dual-affinity nitrate reductase in unicellular N(2)-fixing cyanobacterium Cyanothece sp. PCC 8801.

    Science.gov (United States)

    Wang, Tung-Hei; Chen, Yung-Han; Huang, Jine-Yung; Liu, Kang-Cheng; Ke, Shyue-Chu; Chu, Hsiu-An

    2011-11-01

    The assimilatory nitrate reductase (NarB) of N(2)-fixing cyanobacterium Cyanothece sp. PCC 8801 is a monomeric enzyme with dual affinity for substrate nitrate. We purified the recombinant NarB of Cyanothece sp. PCC 8801 and further investigated it by enzyme kinetics analysis, site-directed mutagenesis, inhibitor kinetics analysis, and electron paramagnetic resonance (EPR) spectroscopy. The NarB showed 2 kinetic regimes at pH 10.5 or 8 and electron-donor conditions methyl viologen or ferredoxin (Fd). Fd-dependent NR assay revealed NarB with very high affinity for nitrate (K(m)1, ∼1μM; K(m)2, ∼270μM). Metal analysis and EPR results showed that NarB contains a Mo cofactor and a [4Fe-4S] cluster. In addition, the R352A mutation on the proposed nitrate-binding site of NarB greatly altered both high- and low-affinity kinetic components. Furthermore, the effect of azide on the NarB of Cyanothece sp. PCC 8801 was more complex than that on the NarB of Synechococcus sp. PCC 7942 with its single kinetic regime. With 1mM azide, the kinetics of the wild-type NarB was transformed from 2 kinetic regimes to hyperbolic kinetics, and its activity was enhanced significantly under medium nitrate concentrations. Moreover, EPR results also suggested a structural difference between the two NarBs. Taken together, our results show that the NarB of Cyanothece sp. PCC 8801 contains only a single Mo-catalytic center, and we rule out that the enzyme has 2 independent, distinct catalytic sites. In addition, the NarB of Cyanothece sp. PCC 8801 may have a regulatory nitrate-binding site. Copyright © 2011 Elsevier Masson SAS. All rights reserved.

  14. Calculation of site affinity constants and cooperativity coefficients for binding of ligands and/or protons to macromolecules. II. Relationships between chemical model and partition function algorithm.

    Science.gov (United States)

    Fisicaro, E; Braibanti, A; Lamb, J D; Oscarson, J L

    1990-05-01

    The relationships between the chemical properties of a system and the partition function algorithm as applied to the description of multiple equilibria in solution are explained. The partition functions ZM, ZA, and ZH are obtained from powers of the binary generating functions Jj = (1 + kappa j gamma j,i[Y])i tau j, where i tau j = p tau j, q tau j, or r tau j represent the maximum number of sites in sites in class j, for Y = M, A, or H, respectively. Each term of the generating function can be considered an element (ij) of a vector Jj and each power of the cooperativity factor gamma ij,i can be considered an element of a diagonal cooperativity matrix gamma j. The vectors Jj are combined in tensor product matrices L tau = (J1) [J2]...[Jj]..., thus representing different receptor-ligand combinations. The partition functions are obtained by summing elements of the tensor matrices. The relationship of the partition functions with the total chemical amounts TM, TA, and TH has been found. The aim is to describe the total chemical amounts TM, TA, and TH as functions of the site affinity constants kappa j and cooperativity coefficients bj. The total amounts are calculated from the sum of elements of tensor matrices Ll. Each set of indices (pj..., qj..., rj...) represents one element of a tensor matrix L tau and defines each term of the summation. Each term corresponds to the concentration of a chemical microspecies. The distinction between microspecies MpjAqjHrj with ligands bound on specific sites and macrospecies MpAqHR corresponding to a chemical stoichiometric composition is shown. The translation of the properties of chemical model schemes into the algorithms for the generation of partition functions is illustrated with reference to a series of examples of gradually increasing complexity. The equilibria examined concern: (1) a unique class of sites; (2) the protonation of a base with two classes of sites; (3) the simultaneous binding of ligand A and proton H to a

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

    International Nuclear Information System (INIS)

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

    2012-01-01

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

  16. Monte Carlo based electron treatment planning and cutout output factor calculations

    Science.gov (United States)

    Mitrou, Ellis

    Electron radiotherapy (RT) offers a number of advantages over photons. The high surface dose, combined with a rapid dose fall-off beyond the target volume presents a net increase in tumor control probability and decreases the normal tissue complication for superficial tumors. Electron treatments are normally delivered clinically without previously calculated dose distributions due to the complexity of the electron transport involved and greater error in planning accuracy. This research uses Monte Carlo (MC) methods to model clinical electron beams in order to accurately calculate electron beam dose distributions in patients as well as calculate cutout output factors, reducing the need for a clinical measurement. The present work is incorporated into a research MC calculation system: McGill Monte Carlo Treatment Planning (MMCTP) system. Measurements of PDDs, profiles and output factors in addition to 2D GAFCHROMICRTM EBT2 film measurements in heterogeneous phantoms were obtained to commission the electron beam model. The use of MC for electron TP will provide more accurate treatments and yield greater knowledge of the electron dose distribution within the patient. The calculation of output factors could invoke a clinical time saving of up to 1 hour per patient.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  18. Origin of the 20-electron structure of Mg3 MnH7 : Density functional calculations

    Science.gov (United States)

    Gupta, M.; Singh, D. J.; Gupta, R.

    2005-03-01

    The electronic structure and stability of the 20-electron complex hydride, Mg3MnH7 is studied using density functional calculations. The heat of formation is larger in magnitude than that of MgH2 . The deviation from the 18-electron rule is explained by the predominantly ionic character of the band structure and a large crystal-field splitting of the Mn d bands. In particular, each H provides one deep band accomodating two electrons, while the Mn t2g bands hold an additional six electrons per formula unit.

  19. Site-specific electronic structure analysis by channeling EELS and first-principles calculations.

    Science.gov (United States)

    Tatsumi, Kazuyoshi; Muto, Shunsuke; Yamamoto, Yu; Ikeno, Hirokazu; Yoshioka, Satoru; Tanaka, Isao

    2006-01-01

    Site-specific electronic structures were investigated by electron energy loss spectroscopy (EELS) under electron channeling conditions. The Al-K and Mn-L(2,3) electron energy loss near-edge structure (ELNES) of, respectively, NiAl2O4 and Mn3O4 were measured. Deconvolution of the raw spectra with the instrumental resolution function restored the blunt and hidden fine features, which allowed us to interpret the experimental spectral features by comparing with theoretical spectra obtained by first-principles calculations. The present method successfully revealed the electronic structures specific to the differently coordinated cationic sites.

  20. Calculation of dynamic and electronic properties of perfect and defect crystals by semiempirical quantum mechanical methods

    International Nuclear Information System (INIS)

    Zunger, A.

    1975-07-01

    Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)

  1. Monte Carlo calculation of secondary electron emission from carbon-surface by obliquely incident particles

    International Nuclear Information System (INIS)

    Ohya, Kaoru; Kawata, Jun; Mori, Ichiro

    1990-01-01

    Incidence angle dependences of secondary electron emission from a carbon surface by low energy electron and hydrogen atom are calculated using Monte Carlo simulations on the kinetic emission model. The calculation shows very small increase or rather decrease of the secondary electron yield with oblique incidence. It is explained in terms of not only multiple elastic collisions of incident particles with the carbon atoms but also small penetration depth of the particles comparable with the escape depth of secondary electrons. In addition, the two types of secondary electron emission are distinguished by using the secondary electron yield statistics; one is the emission due to trapped particles in the carbon, and the other is that due to backscattered particles. The high-yield component of the statistics on oblique incidence is more suppressed than those on normal incidence. (author)

  2. Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

    International Nuclear Information System (INIS)

    Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook; Kim, Woo Youn

    2015-01-01

    We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal to 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems

  3. Wave Optical Calculation of Probe Size in Low Energy Scanning Electron Microscope

    Czech Academy of Sciences Publication Activity Database

    Radlička, Tomáš

    2015-01-01

    Roč. 21, S4 (2015), s. 212-217 ISSN 1431-9276 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : scanning electron microscope * optical calculation Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.730, year: 2015

  4. A FORTRAN program for an IBM PC compatible computer for calculating kinematical electron diffraction patterns

    International Nuclear Information System (INIS)

    Skjerpe, P.

    1989-01-01

    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

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

    DEFF Research Database (Denmark)

    Avery, John Scales; Avery, James Emil

    2009-01-01

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

  6. Simulation of Space Charge Effects in Electron Optical System Based on the Calculations of Current Density

    Czech Academy of Sciences Publication Activity Database

    Zelinka, Jiří; Oral, Martin; Radlička, Tomáš

    2015-01-01

    Roč. 21, S4 (2015), s. 246-251 ISSN 1431-9276 R&D Projects: GA MŠk(CZ) LO1212 Institutional support: RVO:68081731 Keywords : electron optical system * calculations of current density Subject RIV: JA - Electronics ; Optoelectronics, Electrical Engineering Impact factor: 1.730, year: 2015

  7. On the applicability of nearly free electron model for resistivity calculations in liquid metals

    International Nuclear Information System (INIS)

    Gorecki, J.; Popielawski, J.

    1982-09-01

    The calculations of resistivity based on the nearly free electron model are presented for many noble and transition liquid metals. The triple ion correlation is included in resistivity formula according to SCQCA approximation. Two different methods for describing the conduction band are used. The problem of applicability of the nearly free electron model for different metals is discussed. (author)

  8. Potential and electron density calculated for freely expanding plasma by an electron beam

    International Nuclear Information System (INIS)

    Ho, C. Y.; Tsai, Y. H.; Ma, C.; Wen, M. Y.

    2011-01-01

    This paper investigates the radial distributions of potential and electron density in free expansion plasma induced by an electron beam irradiating on the plate. The region of plasma production is assumed to be cylindrical, and the plasma expansion is assumed to be from a cylindrical source. Therefore, the one-dimensional model in cylindrical coordinates is employed in order to analyze the radial distributions of the potential and electron density. The Runge-Kutta method and the perturbation method are utilized in order to obtain the numerical and approximate solutions, respectively. The results reveal that the decrease in the initial ion energy makes most of the ions gather near the plasma production region and reduces the distribution of the average positive potential, electron, and ion density along the radial direction. The oscillation of steady-state plasma along the radial direction is also presented in this paper. The ions induce a larger amplitude of oscillation along the radial direction than do electrons because the electrons oscillate around slowly moving ions due to a far smaller electron mass than ion mass. The radial distributions of the positive potential and electron density predicted from this study are compared with the available experimental data.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1991-05-01

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

  10. Calculation of two-center one-electron molecular integrals with STOs

    International Nuclear Information System (INIS)

    Rico, J.F.; Lopez, R.; Paniagua, M.; Ramirez, G.

    1991-01-01

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

  11. Efficient k⋅p method for the calculation of total energy and electronic density of states

    OpenAIRE

    Iannuzzi, Marcella; Parrinello, Michele

    2001-01-01

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

  12. Fully local orbital-free calculation of electronic structure using pseudopotentials

    NARCIS (Netherlands)

    Pino, R.; Markvoort, Albert. J.; Santen, van R.A.; Hilbers, P.A.J.

    2003-01-01

    An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas–Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the

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

    DEFF Research Database (Denmark)

    Olsen, Thomas; Gavnholt, Jeppe; Schiøtz, Jakob

    2009-01-01

    We present a model for desorption induced by (multiple) electronic transitions [DIET (DIMET)] based on potential energy surfaces calculated with the delta self-consistent field extension of density-functional theory. We calculate potential energy surfaces of CO and NO molecules adsorbed on variou...

  14. Implementing and evaluating a fictitious electron dynamics method for the calculation of electronic structure: Application to the Si(100) surface

    International Nuclear Information System (INIS)

    Hoffman, M J H; Claassens, C H

    2006-01-01

    A density matrix based fictitious electron dynamics method for calculating electronic structure has been implemented within a semi-empirical quantum chemistry environment. This method uses an equation of motion that implicitly ensures the idempotency constraint on the density matrix. Test calculations showed that this method has potential of being combined with simultaneous atomic dynamics, in analogy to the popular Car-Parrinello method. In addition, the sparsity of the density matrix and the sophisticated though flexible way of ensuring idempotency conservation while integrating the equation of motion creates the potential of developing a fast linear scaling method

  15. Calculation of a concrete shielding for an ILU-8 D electron accelerator

    International Nuclear Information System (INIS)

    Helal, A.; Imam, A.

    1996-01-01

    A concrete shielding for an electron accelerator of 1 MeV is suggested to replace its structural steel shielding. The thickness of such a shield is calculated. The calculational model used is based on standard and transmission curves given in the literature. The calculated concrete shielding is generally adequate to attenuate the accelerator produced radiation to a level 1 μ Gy/h or less at any point outside of the vault enclosure. 5 figs

  16. Calculation of a concrete shielding for an ILU-8 D electron accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Helal, A [Nuclear Research Center, AEA, Cairo (Egypt); Imam, A [National Center for Nuclear Safety and Radiation Control, AEA, Cairo (Egypt)

    1997-12-31

    A concrete shielding for an electron accelerator of 1 MeV is suggested to replace its structural steel shielding. The thickness of such a shield is calculated. The calculational model used is based on standard and transmission curves given in the literature. The calculated concrete shielding is generally adequate to attenuate the accelerator produced radiation to a level 1 {mu} Gy/h or less at any point outside of the vault enclosure. 5 figs.

  17. Calculations of the self-amplified spontaneous emission performance of a free-electron laser

    International Nuclear Information System (INIS)

    Dejus, R. J.

    1999-01-01

    The linear integral equation based computer code (RON: Roger Oleg Nikolai), which was recently developed at Argonne National Laboratory, was used to calculate the self-amplified spontaneous emission (SASE) performance of the free-electron laser (FEL) being built at Argonne. Signal growth calculations under different conditions are used for estimating tolerances of actual design parameters. The radiation characteristics are discussed, and calculations using an ideal undulator magnetic field and a real measured magnetic field will be compared and discussed

  18. Calculations of electronic structure of UF6 molecule and crystal UO2 with relativistic pseudopotential

    International Nuclear Information System (INIS)

    Ehvarestov, R.A.; Panin, A.I.; Bandura, A.V.

    2008-01-01

    Account of relativistic effects on the properties of uranium hexafluoride is testified. Detailed comparison of single electron energies spectrum revealed in nonrelativistic (by Hartree-Fock method), relativistic (by Dirac-Fock method), and scalar-relativistic (using relativistic potential of atomic uranium frame) has been conducted. Optimization procedures of atomic basis in LCAO calculations of molecules and crystals permissive taking into account distortion of atomic orbitals when chemical bonding are discussed, and optimization effect of atomic basis on the results of scalar-relativistic calculations of UF 6 molecule properties is analyzed. Calculations of electronic structure and properties of UO 2 crystal having relativistic and nonrelativistic pseudopotentials have been realized [ru

  19. Calculation of helium-like ion dipole susceptibility with account for electron interaction

    International Nuclear Information System (INIS)

    Pal'chikov, V.G.; Tkachev, A.N.

    1989-01-01

    Numerical estimations of electron interaction effects are carried out for helium-like ions inserted in a homogeneous electric field. Statistical dipole polarizations and hyperpolarizations are calculated for the main state taking into account corrections of the first order to approximation of noninteracting electrons. Summation according to the full spectrum of intermediate states is carried out by the method of Coulomb-Green functions (CGF), that permitted to use analytical methods to calculate matrix elements of correlation diagrams. When calculating polarizations, relativistic corrections ∼(αZ) 2 , where α - the constant of a fine structure, Z-nucleus charge, are taken into account

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

    International Nuclear Information System (INIS)

    Rescigno, T.N.

    1991-01-01

    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

  1. Calculation of total cross sections for electron and positron scattering on sodium and potassium

    International Nuclear Information System (INIS)

    McCarthy, I.E.; Ratnavelu, K.; Zhou, Y.

    1993-02-01

    Total cross sections for electron and positron scattering on sodium and potassium are calculated at various energies and compared with experiment. The method use is the coupled-channels-optical method with the equivalent-local polarisation potential, which takes all channels into account. For electrons the calculations are checked by comparison with coupled-channels-optical calculations using a detailed polarisation potential that makes only one approximation, that of weak coupling in the ionisation space. The polarisation potential for positrons includes effects of ionisation and positronium formation. 13 refs., 2 tabs

  2. Discrete-ordinates electron transport calculations using standard neutron transport codes

    International Nuclear Information System (INIS)

    Morel, J.E.

    1979-01-01

    The primary purpose of this work was to develop a method for using standard neutron transport codes to perform electron transport calculations. The method is to develop approximate electron cross sections which are sufficiently well-behaved to be treated with standard S/sub n/ methods, but which nonetheless yield flux solutions which are very similar to the exact solutions. The main advantage of this approach is that, once the approximate cross sections are constructed, their multigroup Legendre expansion coefficients can be calculated and input to any standard S/sub n/ code. Discrete-ordinates calculations were performed to determine the accuracy of the flux solutions for problems corresponding to 1.0-MeV electrons incident upon slabs of aluminum and gold. All S/sub n/ calculations were compared with similar calculations performed with an electron Monte Carlo code, considered to be exact. In all cases, the discrete-ordinates solutions for integral flux quantities (i.e., scalar flux, energy deposition profiles, etc.) are generally in agreement with the Monte Carlo solutions to within approximately 5% or less. The central conclusion is that integral electron flux quantities can be efficiently and accurately calculated using standard S/sub n/ codes in conjunction with approximate cross sections. Furthermore, if group structures and approximate cross section construction are optimized, accurate differential flux energy spectra may also be obtainable without having to use an inordinately large number of energy groups. 1 figure

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

    Energy Technology Data Exchange (ETDEWEB)

    Yan, Qiang [College of Nuclear Science and Technology, Harbin Engineering University, Harbin 150001 (China); Chen, Di [Department of Nuclear Engineering, Texas A& M University, College Station, TX 77843 (United States); Wang, Qingyu; Li, Zhongyu [College of Nuclear Science and Technology, Harbin Engineering University, Harbin 150001 (China); Shao, Lin, E-mail: lshao@tamu.edu [Department of Nuclear Engineering, Texas A& M University, College Station, TX 77843 (United States)

    2017-03-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-11-15

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

  5. A modified method of calculating the lateral build-up ratio for small electron fields

    International Nuclear Information System (INIS)

    Tyner, E; McCavana, P; McClean, B

    2006-01-01

    This note outlines an improved method of calculating dose per monitor unit values for small electron fields using Khan's lateral build-up ratio (LBR). This modified method obtains the LBR directly from the ratio of measured, surface normalized, electron beam percentage depth dose curves. The LBR calculated using this modified method more accurately accounts for the change in lateral scatter with decreasing field size. The LBR is used along with Khan's dose per monitor unit formula to calculate dose per monitor unit values for a set of small fields. These calculated dose per monitor unit values are compared to measured values to within 3.5% for all circular fields and electron energies examined. The modified method was further tested using a small triangular field. A maximum difference of 4.8% was found. (note)

  6. Calculation of flux density distribution on irradiation field of electron accelerator

    International Nuclear Information System (INIS)

    Tanaka, Ryuichi

    1977-03-01

    The simple equation of flux density distribution in the irradiation field of an ordinary electron accelerator is a function of the physical parameters concerning electron irradiation. Calculation is based on the mean square scattering angle derived from a simple multiple scattering theory, with the correction factors of air scattering, beam scanning and number transmission coefficient. The flux density distribution was measured by charge absorption in a graphite target set in the air. For the calculated mean square scattering angles of 0.089-0.29, the values of calculation agree with those by experiment within about 10% except at large scattering angles. The method is applicable to dose evaluation of ordinary electron accelerators and design of various irradiators for radiation chemical reaction. Applicability of the simple multiple scattering theory in calculation of the scattered flux density and periodical variation of the flux density of scanning beam are also described. (auth.)

  7. Theoretical calculations of electron-impact and radiative processes in atoms

    International Nuclear Information System (INIS)

    Pindzola, M.S.

    1975-01-01

    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

  8. Using physics-based pose predictions and free energy perturbation calculations to predict binding poses and relative binding affinities for FXR ligands in the D3R Grand Challenge 2

    Science.gov (United States)

    Athanasiou, Christina; Vasilakaki, Sofia; Dellis, Dimitris; Cournia, Zoe

    2018-01-01

    Computer-aided drug design has become an integral part of drug discovery and development in the pharmaceutical and biotechnology industry, and is nowadays extensively used in the lead identification and lead optimization phases. The drug design data resource (D3R) organizes challenges against blinded experimental data to prospectively test computational methodologies as an opportunity for improved methods and algorithms to emerge. We participated in Grand Challenge 2 to predict the crystallographic poses of 36 Farnesoid X Receptor (FXR)-bound ligands and the relative binding affinities for two designated subsets of 18 and 15 FXR-bound ligands. Here, we present our methodology for pose and affinity predictions and its evaluation after the release of the experimental data. For predicting the crystallographic poses, we used docking and physics-based pose prediction methods guided by the binding poses of native ligands. For FXR ligands with known chemotypes in the PDB, we accurately predicted their binding modes, while for those with unknown chemotypes the predictions were more challenging. Our group ranked #1st (based on the median RMSD) out of 46 groups, which submitted complete entries for the binding pose prediction challenge. For the relative binding affinity prediction challenge, we performed free energy perturbation (FEP) calculations coupled with molecular dynamics (MD) simulations. FEP/MD calculations displayed a high success rate in identifying compounds with better or worse binding affinity than the reference (parent) compound. Our studies suggest that when ligands with chemical precedent are available in the literature, binding pose predictions using docking and physics-based methods are reliable; however, predictions are challenging for ligands with completely unknown chemotypes. We also show that FEP/MD calculations hold predictive value and can nowadays be used in a high throughput mode in a lead optimization project provided that crystal structures of

  9. Providing affinity

    DEFF Research Database (Denmark)

    Guglielmi, Michel; Johannesen, Hl

    2004-01-01

    , 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...... and potential situations but also virtual events that calls for an undeterminated process of resolution. This process is activated by the user who co-produces the actualisation as an answer to a virtual reality that we defined at the first place. The potential situations or the possible it is a fantomatic real....... The possible is like the real. It is determinated and it only lakes existence. While the possible is already made, the virtual is like a problematic which needs to be resolved and actualized. Our installations are based on high tech interactivity where we use sensors and remote communication to offer a sense...

  10. Calculation of electron contamination doses produced using blocking trays for 6 MV X-rays

    Energy Technology Data Exchange (ETDEWEB)

    Butson, M.J. E-mail: mbutson@guessmail.com; Cheung Tsang; Yu, P.K.N

    2002-04-01

    Calculation of electron contamination doses whilst using blocking trays in radiotherapy is achieved by comparison of measured absorbed dose within the first few centimeters of a water phantom. Electron contamination of up to 28% of maximum dose is produced at the central axis of the beam whilst using a 6 mm Perspex blocking tray for a 30 cmx30 cm field. The electron contamination is spread over the entire field reducing slightly towards the edge of the beam. Electron contamination from block trays is also present outside the primary collimated X-ray beam with more than 20% of the maximum dose deposited at the surface, 5 cm outside the primary collimated beam at a field size of 40 cmx40 cm. The electron contamination spectrum has been calculated from measured results.

  11. Theoretical calculation of fully differential cross sections for electron-impact ionization of hydrogen molecules

    International Nuclear Information System (INIS)

    Gao Junfang; Madison, D H; Peacher, J L

    2006-01-01

    We have recently proposed the orientation averaged molecular orbital (OAMO) approximation for calculating fully differential cross sections (FDCS) for electron-impact ionization of molecules averaged over all molecular orientations. Orientation averaged FDCS were calculated for electron-impact ionization of nitrogen molecules using the distorted wave impulse approximation (DWIA) and the molecular three-body distorted wave (M3DW) approximation. In this paper, we use the same methods to examine the FDCS for ionization of hydrogen molecules. It is found that the DWIA yields reasonable results for high-energy incident electrons. While the DWIA breaks down for low-energy electrons, the M3DW gives reasonable results down to incident-electron energies around 35 eV

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

    International Nuclear Information System (INIS)

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

    2015-01-01

    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. 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

  13. Calculation on spectrum of direct DNA damage induced by low-energy electrons including dissociative electron attachment.

    Science.gov (United States)

    Liu, Wei; Tan, Zhenyu; Zhang, Liming; Champion, Christophe

    2017-03-01

    In this work, direct DNA damage induced by low-energy electrons (sub-keV) is simulated using a Monte Carlo method. The characteristics of the present simulation are to consider the new mechanism of DNA damage due to dissociative electron attachment (DEA) and to allow determining damage to specific bases (i.e., adenine, thymine, guanine, or cytosine). The electron track structure in liquid water is generated, based on the dielectric response model for describing electron inelastic scattering and on a free-parameter theoretical model and the NIST database for calculating electron elastic scattering. Ionization cross sections of DNA bases are used to generate base radicals, and available DEA cross sections of DNA components are applied for determining DNA-strand breaks and base damage induced by sub-ionization electrons. The electron elastic scattering from DNA components is simulated using cross sections from different theoretical calculations. The resulting yields of various strand breaks and base damage in cellular environment are given. Especially, the contributions of sub-ionization electrons to various strand breaks and base damage are quantitatively presented, and the correlation between complex clustered DNA damage and the corresponding damaged bases is explored. This work shows that the contribution of sub-ionization electrons to strand breaks is substantial, up to about 40-70%, and this contribution is mainly focused on single-strand break. In addition, the base damage induced by sub-ionization electrons contributes to about 20-40% of the total base damage, and there is an evident correlation between single-strand break and damaged base pair A-T.

  14. Evaluation of a new commercial Monte Carlo dose calculation algorithm for electron beams.

    Science.gov (United States)

    Vandervoort, Eric J; Tchistiakova, Ekaterina; La Russa, Daniel J; Cygler, Joanna E

    2014-02-01

    In this report the authors present the validation of a Monte Carlo dose calculation algorithm (XiO EMC from Elekta Software) for electron beams. 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. 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 cm(2). 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. 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.

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

    KAUST Repository

    Hoke, Eric T.

    2012-05-21

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

  16. Electron sputtering in the analytical electron microscope: Calculations and experimental data

    International Nuclear Information System (INIS)

    Zaluzec, N.J.; Mansfield, J.F.

    1987-03-01

    The environment of the electron microscope is particularly severe when one considers the energy deposited in a specimen during typical experimental conditions. Conventional imaging experiments tend to employ electron current densities ranging from ∼0.1 to 1 A/cm 2 while during microanalysis conditions probe current densities can range from 10 to values as high as 10 5 A/cm 2 . At 100 kV this corresponds to power densities from 100 Kilowatts/cm 2 to 10 4 Megawatts/cm 2 . These energy deposition rates can result in electron irradiation damage which can substantially alter the structure and composition of a specimen through either ionization damage in organics or by displacement damage in inorganics and/or combinations thereof. For the most part materials scientists operating an analytical electron microscope (AEM) in the 100 to 200 kV regime studying metallic and/or ceramic specimens have been spared the need to consider either of these effects as their specimens have tended to be sufficiently resilient. However, the advent of the new medium voltage microscopes operating in the 300 to 400 kV regime with high brightness guns and clean or ultrahigh vacuum systems has necessitated a reevaluation of the effects of higher voltage operation in light of the destructive nature of the electron beam particularly under microanalysis conditions

  17. Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory.

    Science.gov (United States)

    Vikramaditya, Talapunur; Lin, Shiang-Tai

    2017-06-05

    Accurate determination of ionization potentials (IPs), electron affinities (EAs), fundamental gaps (FGs), and HOMO, LUMO energy levels of organic molecules play an important role in modeling and predicting the efficiencies of organic photovoltaics, OLEDs etc. In this work, we investigate the effects of Hartree Fock (HF) Exchange, correlation energy, and long range corrections in predicting IP and EA in Hybrid Functionals. We observe increase in percentage of HF exchange results in increase of IPs and decrease in EAs. Contrary to the general expectations inclusion of both HF exchange and correlation energy (from the second order perturbation theory MP2) leads to poor prediction. Range separated Hybrid Functionals are found to be more reliable among various DFT Functionals investigated. DFT Functionals predict accurate IPs whereas post HF methods predict accurate EAs. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  18. Hybrid functional calculation of electronic and phonon structure of BaSnO3

    International Nuclear Information System (INIS)

    Kim, Bog G.; Jo, J.Y.; Cheong, S.W.

    2013-01-01

    Barium stannate, BaSnO 3 (BSO), with a cubic perovskite structure, has been highlighted as a promising host material for the next generation transparent oxide electrodes. This study examined theoretically the electronic structure and phonon structure of BSO using hybrid density functional theory based on the HSE06 functional. The electronic structure results of BSO were corrected by extending the phonon calculations based on the hybrid density functional. The fundamental thermal properties were also predicted based on a hybrid functional calculation. Overall, a detailed understanding of the electronic structure, phonon modes and phonon dispersion of BSO will provide a theoretical starting-point for engineering applications of this material. - Graphical Abstract: (a) Crystal structure of BaSnO 3 . The center ball is Ba and small (red) ball on edge is oxygen and SnO 6 octahedrons are plotted as polyhedron. (b) Electronic band structure along the high symmetry point in the Brillouin zone using the HSE06 hybrid functional. (c) The phonon dispersion curve calculated using the HSE06 hybrid functional (d) Zone center lowest energy F 1u phonon mode. Highlights: ► We report the full hybrid functional calculation of not only the electronic structure but also the phonon structure for BaSnO 3 . ► The band gap calculation of HSE06 revealed an indirect gap with 2.48 eV. ► The effective mass at the conduction band minimum and valence band maximum was calculated. ► In addition, the phonon structure of BSO was calculated using the HSE06 functional. ► Finally, the heat capacity was calculated and compared with the recent experimental result.

  19. Electron ejection cross sections in electron and ion impact ionization: Ab initio and semiempirical calculations

    International Nuclear Information System (INIS)

    Manson, S.T.; Miller, J.H.; Pacific Northwest Lab., Richland, WA)

    1983-01-01

    Ionization cross sections for heavy ions and electrons incident on various atoms and molecules are required in the modeling of the interaction of radiation with matter. For each case, the energy distribution of secondary electrons (the single differential cross section, SDCS) is needed over a broad range of projectile and secondary electron (delta-ray) energies. In many cases the energy and angular distribution of secondary electrons (the double differential cross section, DDCS) is also necessary. Clearly, it would be desirable to have laboratory SDCS and DDCS measurements for all of the cases required. For a variety of reasons, this is not yet possible. Thus, one must turn elsewhere to obtain the needed cross sections. In this paper, we discuss cross sections obtained in two different ways; ab initio theory based on the first Born approximation, and a semi-empirical method based on the Bethe-Born Approximation. In both cases, results on helium will be presented since the largest amount of data is available in this case. Applications of both methods to other target species are given in the references. The accuracy of the methods and plans for the near future are also discussed. 23 references, 6 figures

  20. Oxide-cathode activation and surface temperature calculation of electron cooler

    International Nuclear Information System (INIS)

    Li Jie; Yang Xiaodong; Mao Lijun; Li Guohong; Yuan Youjin; Liu Zhanwen; Zhang Junhui; Yang Xiaotian; Ma Xiaoming; Yan Tailai

    2011-01-01

    The pollution on electron gun ceramic insulation of electron cooler restricted the operation of electron cooler at HIRFL-CSR main ring. To cool and accumulate ion beam well, the pollution was cleared and a new oxide-coated cathode was assembled. The processes of cathode replacement,vacuum chamber baking-out, and thermal decomposition of coating binders and alkaline earth metal carbonates, and cathode activation are presented. The electron gun perveance of 10.6 μA/V 1.5 was attained under the heating power of 60 W. The typical surface temperature of oxide-coated cathode that is calculated through grey-body radiation is 1 108 K which shows a comparable result to the experimental measurement 1 078 K. The perveance growth of electron gun during the electron cooler operation is also explained by partial activation of the cathode. (authors)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2015-02-15

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

  2. Microdosimetry calculations for monoenergetic electrons using Geant4-DNA combined with a weighted track sampling algorithm.

    Science.gov (United States)

    Famulari, Gabriel; Pater, Piotr; Enger, Shirin A

    2017-07-07

    The aim of this study was to calculate microdosimetric distributions for low energy electrons simulated using the Monte Carlo track structure code Geant4-DNA. Tracks for monoenergetic electrons with kinetic energies ranging from 100 eV to 1 MeV were simulated in an infinite spherical water phantom using the Geant4-DNA extension included in Geant4 toolkit version 10.2 (patch 02). The microdosimetric distributions were obtained through random sampling of transfer points and overlaying scoring volumes within the associated volume of the tracks. Relative frequency distributions of energy deposition f(>E)/f(>0) and dose mean lineal energy ([Formula: see text]) values were calculated in nanometer-sized spherical and cylindrical targets. The effects of scoring volume and scoring techniques were examined. The results were compared with published data generated using MOCA8B and KURBUC. Geant4-DNA produces a lower frequency of higher energy deposits than MOCA8B. The [Formula: see text] values calculated with Geant4-DNA are smaller than those calculated using MOCA8B and KURBUC. The differences are mainly due to the lower ionization and excitation cross sections of Geant4-DNA for low energy electrons. To a lesser extent, discrepancies can also be attributed to the implementation in this study of a new and fast scoring technique that differs from that used in previous studies. For the same mean chord length ([Formula: see text]), the [Formula: see text] calculated in cylindrical volumes are larger than those calculated in spherical volumes. The discrepancies due to cross sections and scoring geometries increase with decreasing scoring site dimensions. A new set of [Formula: see text] values has been presented for monoenergetic electrons using a fast track sampling algorithm and the most recent physics models implemented in Geant4-DNA. This dataset can be combined with primary electron spectra to predict the radiation quality of photon and electron beams.

  3. Particle-in-Cell Calculations of the Electron Cloud in the ILC Positron Damping Ring Wigglers

    International Nuclear Information System (INIS)

    Celata, C.M.; Furman, M.A.; Vay, J.-L.; Grote, D.P.

    2007-01-01

    The self-consistent code suite WARP-POSINST is being used to study electron cloud effects in the ILC positron damping ring wiggler. WARP is a parallelized, 3D particle-in-cell code which is fully self-consistent for all species. The POSINST models for the production of photoelectrons and secondary electrons are used to calculate electron creation. Mesh refinement and a moving reference frame for the calculation will be used to reduce the computer time needed by several orders of magnitude. We present preliminary results for cloud buildup showing 3D electron effects at the nulls of the vertical wiggler field. First results from a benchmark of WARP-POSINST vs. POSINST are also discussed

  4. Calculational methods for estimating skin dose from electrons in Co-60 gamma-ray beams

    International Nuclear Information System (INIS)

    Higgins, P.D.; Sibata, C.H.; Attix, F.H.; Paliwal, B.R.

    1983-01-01

    Several methods have been employed to calculate the relative contribution to skin dose due to scattered electrons in Co-60 gamma-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

  5. Calculational methods for estimating skin dose from electrons in Co-60 gamma-ray beams

    International Nuclear Information System (INIS)

    Higgins, P.D.; Sibata, C.H.; Attix, F.H.; Paliwal, B.R.

    1983-01-01

    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

  6. Calculations of secondary electron yield of graphene coated copper for vacuum electronic applications

    Directory of Open Access Journals (Sweden)

    H. K. A. Nguyen

    2018-01-01

    Full Text Available The suppression of secondary electron yield (SEY which can possibly lead to multipactor is an important goal for several applications. Though some techniques have focused on geometric modifications to lower the SEY, the use of graphene coatings as thin as a few monolayers is a promising new development that deserves attention either as a standalone technique or in concert with geometric alterations. Here we report on Monte Carlo based numerical studies of SEY on graphene coated copper with comparisons to recent experimental data. Our predicted values are generally in good agreement with reported measurements. Suppression of the secondary electron yield by as much as 50 percent (over copper with graphene coating is predicted at energies below 125 eV, and bodes well for multipactor suppression in radio frequency applications.

  7. Ab Initio Calculations of the Electronic Structures and Biological Functions of Protein Molecules

    Science.gov (United States)

    Zheng, Haoping

    2003-04-01

    The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with unchanged calculation precision. So the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule becomes a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the Ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), are presented. The reactive sites of the inhibitors are determined and explained. The precision of structure determination of inhibitors are tested theoretically.

  8. The Skyrme-TQRPA calculations of electron capture on hot nuclei in pre-supernova environment

    Energy Technology Data Exchange (ETDEWEB)

    Dzhioev, Alan A., E-mail: dzhioev@theor.jinr.ru; Vdovin, A. I., E-mail: vdovin@theor.jinr.ru [JINR, Bogoliubov Laboratory of Theoretical Physics (Russian Federation); Stoyanov, Ch., E-mail: stoyanov@inrne.bas.bg [Bulgarian Academy of Sciences, Institute for Nuclear Research and Nuclear Energy (Bulgaria)

    2016-11-15

    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, {sup 56}Fe, the Skyrme–TQRPA approach is applied to analyze thermal effects on the strength function of GT{sub +} transitions which dominate electron capture at E{sub e} ≤ 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 comparedwith those of the other model calculations.

  9. Energy-depth relation of electrons in bulk targets by Monte-Carlo calculations

    International Nuclear Information System (INIS)

    Gaber, M.; Fitting, H.J.

    1984-01-01

    Monte-Carlo calculations are used to calculate the energy of penetrating electrons as a function of the depth in thick targets of Ti, Fe, Cu, As, In, and Au. It is shown that the mean energy ratio anti E(z)/E 0 decays exponentially with depth z and depends on the backscattering coefficient eta/sub B/ of the bulk material and the maximum range R(E 0 ) of the primary electrons with initial energy E 0 . Thereby a normalized plot anti E/E 0 as a function of the reduced depth z/R becomes possible. (author)

  10. Development of the simulation package 'ELSES' for extra-large-scale electronic structure calculation

    International Nuclear Information System (INIS)

    Hoshi, T; Fujiwara, T

    2009-01-01

    An early-stage version of the simulation package 'ELSES' (extra-large-scale electronic structure calculation) is developed for simulating the electronic structure and dynamics of large systems, particularly nanometer-scale and ten-nanometer-scale systems (see www.elses.jp). Input and output files are written in the extensible markup language (XML) style for general users. Related pre-/post-simulation tools are also available. A practical workflow and an example are described. A test calculation for the GaAs bulk system is shown, to demonstrate that the present code can handle systems with more than one atom species. Several future aspects are also discussed.

  11. Cluster perturbation theory for calculation of electronic properties of ensembles of metal nanoclusters

    Science.gov (United States)

    Zhumagulov, Yaroslav V.; Krasavin, Andrey V.; Kashurnikov, Vladimir A.

    2018-05-01

    The method is developed for calculation of electronic properties of an ensemble of metal nanoclusters with the use of cluster perturbation theory. This method is applied to the system of gold nanoclusters. The Greens function of single nanocluster is obtained by ab initio calculations within the framework of the density functional theory, and then is used in Dyson equation to group nanoclusters together and to compute the Greens function as well as the electron density of states of the whole ensemble. The transition from insulator state of a single nanocluster to metallic state of bulk gold is observed.

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

    International Nuclear Information System (INIS)

    Leite Alves, H.W.; Silva, C.C.; Lino, A.T.; Borges, P.D.; Scolfaro, L.M.R.; Silva, E.F. da

    2008-01-01

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

  13. Calculation of doses of fast electrons in formation of the beam with the aid of grids

    Energy Technology Data Exchange (ETDEWEB)

    Kozlov, A P; Telesh, L V; Chifonenko, V V; Shishov, V A

    1976-04-01

    The authors describe the method of finding dose distributions of electron beams formed with the aid of grids. Calculation of fields for different grids is made with the help of the mentioned method. The authors analyzed the relation between the depth of location, extension of the homogeneous area, and the engagement factor and size of the grid holes. The effect of electron scattering on the hole edges on the shape of the dose field is considered. The comparison of calculated and experimental results shows that the method is sufficiently accurate to be used for practical radiation therapy.

  14. Monte Carlo calculation of scattered radiation from applicators in low energy clinical electron beams

    International Nuclear Information System (INIS)

    Jabbari, N.; Hashemi-Malayeri, B.; Farajollahi, A. R.; Kazemnejad, A.

    2007-01-01

    In radiotherapy with electron beams, scattered radiation from an electron applicator influences the dose distribution in the patient. The contribution of this radiation to the patient dose is significant, even in modern accelerators. In most of radiotherapy treatment planning systems, this component is not explicitly included. In addition, the scattered radiation produced by applicators varies based on the applicator design as well as the field size and distance from the applicators. The aim of this study was to calculate the amount of scattered dose contribution from applicators. We also tried to provide an extensive set of calculated data that could be used as input or benchmark data for advanced treatment planning systems that use Monte Carlo algorithms for dose distribution calculations. Electron beams produced by a NEPTUN 10PC medical linac were modeled using the BEAMnrc system. Central axis depth dose curves of the electron beams were measured and calculated, with and without the applicators in place, for different field sizes and energies. The scattered radiation from the applicators was determined by subtracting the central axis depth dose curves obtained without the applicators from that with the applicator. The results of this study indicated that the scattered radiation from the electron applicators of the NEPTUN 10PC is significant and cannot be neglected in advanced treatment planning systems. Furthermore, our results showed that the scattered radiation depends on the field size and decreases almost linearly with depth. (author)

  15. The calculation of electron density of the non-ideal argon plasma

    International Nuclear Information System (INIS)

    Jiang Ming; Cheng Xinlu; Yang Xiangdong

    2004-01-01

    By the screened hydrogenic model, the paper calculates the electron densities of shock-generated argon plasma with temperature T∼2.0 eV and density of plasma ρ∼0.01 g/cm 3 -0.49 g/cm 3 , and studies the influence on electron density caused by interparticle interaction at the different temperature and density of plasma. (author)

  16. Calculation of the electron magnetic moment in Fried-Yennie-gauge QED

    International Nuclear Information System (INIS)

    Adkins, G.S.

    1989-01-01

    The two-loop contribution to the electron magnetic moment is calculated in the Fried-Yennie gauge. This is the first treatment of the magnetic moment beyond one-loop order in a gauge other than the Feynman gauge. The Fried-Yennie gauge is infrared safe, and the calculation is done without introducing an infrared cutoff or photon mass. The Fried-Yennie-gauge result agrees with the Feynman-gauge result, as expected

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

    DEFF Research Database (Denmark)

    Hansen, Jørgen-Walther; Lundsager, Per

    1979-01-01

    A technique is presented for the calculation of transient temperature distributions and ultimate load of rotationally symmetric thin membranes with uniform lateral load and exposed to a pulsed electron beam from a linear accelerator. Heat transfer by conduction is considered the only transfer...... mechanism. The ultimate load is calculated on the basis of large plastic strain analysis. Analysis of one aluminum and one titanium membrane is shown....

  18. Modelling of electron contamination in clinical photon beams for Monte Carlo dose calculation

    International Nuclear Information System (INIS)

    Yang, J; Li, J S; Qin, L; Xiong, W; Ma, C-M

    2004-01-01

    The purpose of this work is to model electron contamination in clinical photon beams and to commission the source model using measured data for Monte Carlo treatment planning. In this work, a planar source is used to represent the contaminant electrons at a plane above the upper jaws. The source size depends on the dimensions of the field size at the isocentre. The energy spectra of the contaminant electrons are predetermined using Monte Carlo simulations for photon beams from different clinical accelerators. A 'random creep' method is employed to derive the weight of the electron contamination source by matching Monte Carlo calculated monoenergetic photon and electron percent depth-dose (PDD) curves with measured PDD curves. We have integrated this electron contamination source into a previously developed multiple source model and validated the model for photon beams from Siemens PRIMUS accelerators. The EGS4 based Monte Carlo user code BEAM and MCSIM were used for linac head simulation and dose calculation. The Monte Carlo calculated dose distributions were compared with measured data. Our results showed good agreement (less than 2% or 2 mm) for 6, 10 and 18 MV photon beams

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

    DEFF Research Database (Denmark)

    Dahlstrand, Christian; Yamazaki, Kaoru; Kilså, Kristine

    2010-01-01

    (TCNQ) and tetrathiafulvalene (TTF) as representing strong electron-acceptor and -donor compounds, respectively. The substituents X at the exocyclic positions of the fulvenes were either NH(2), H, or CN, while the substituents Y at the ring positions were H, Cl, F, CN, or NH(2). The variations...... of bis(fulvene)s, i.e., compounds composed of a donor-type heptafulvene fused with an acceptor-type pentafulvene, and it was revealed that these bis(fulvene)s can be designed so that the IE and EA of the two separate fulvene segments are retained, potentially allowing for the design of compact donor...

  20. Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

    International Nuclear Information System (INIS)

    Mizoguchi, Teruyasu

    2011-01-01

    In this review, following two topics are introduced: 1) experimental and theoretical electron energy loss (EEL) near edge structures (ELNES) and X-ray absorption near edge structures (XANES), and 2) atomic and electronic structure analysis of ceramic interface by combing spectroscopy, microscopy, and first principles calculation. In the ELNES/XANES calculation, it is concluded that inclusion of core-hole effect in the calculation is essential. By combining high energy resolution observation and theoretical calculation, detailed analysis of the electronic structure is achieved. In addition, overlap population (OP) diagram is used to interpret the spectrum. In the case of AlN, sharp and intense first peak of N-K edge is found to reflect narrow dispersion of the conduction band bottom. By applying ELNES and the OP diagram to Cu/Al 2 O 3 heterointerface, it is revealed that intensity of prepeak in O-K edge is inverse proportional to interface strength. The relationships between atomic structure and defect energetics at SrTiO 3 grain boundary are also investigated, and reveal that the formation behavior of Ti vacancy is sensitive to the structural distortion. In addition, by using state-of-the-art spectroscopy, microscopy, and first principles calculations, atomic scale visualization of fluorine dopant in LaFeOAs and first principles calculation of HfO 2 phase transformation are demonstrated. (author)

  1. Ab initio calculation of the electronic and optical properties of solid pentacene

    International Nuclear Information System (INIS)

    Tiago, Murilo L.; Northrup, John E.; Louie, Steve G.

    2002-01-01

    The optical and electronic properties of crystalline pentacene are studied, using a first-principles Green's-function approach. The quasiparticle energies are calculated within the GW approximation and the electron-hole excitations are computed by solving the Bethe-Salpeter equation. We investigate the role of polymorphism on the electronic energy gap and linear optical spectrum by studying two different crystalline phases: the solution-phase structure and the vapor-phase structure. charge-transfer excitons are found to dominate the optical spectrum. Excitons with sizable binding energies are predicted for both phases

  2. Calculation of electrostatic multipoles of electron localized in narrow-band InSb spherical nanolayer

    International Nuclear Information System (INIS)

    Amirkhanyan, S.M.; Kazaryan, E.M.; Sarkisyan, H.A.

    2015-01-01

    Behavior of electron in narrow-gap spherical nanolayer of InSb is considered. Dispersion law of electron is described within the double-gap Kane model, when arises a necessity for considering of Klein-Gordon equation for description of behavior of electrons and light holes. Dipole and quadrupole momentums of electron in specified systems are defined on the base of the obtained expressions. It is shown, that average value of dipole momentum equals to zero and that for definition of average value of tensor of quadrupole momentum it is enough to calculate the average value of diagonal z-component of this tensor. Electrostatic potentials and tensions of fields created by electron located in different quantum states are defined

  3. Interferometric determination of electron density in a high pressure hydrogen arc. 1. Calculation of refraction index

    Energy Technology Data Exchange (ETDEWEB)

    Radtke, R; Guenther, K; Ulbricht, R [Akademie der Wissenschaften der DDR, Berlin. Zentralinstitut fuer Elektronenphysik

    1980-01-14

    The refraction index of a hydrogen plasma in LTE was calculated as a function of the wavelength of observation, temperature and pressure, taking into account bound-bound and bound-free transitions of the neutral atom. According to the present calculation, the influence of excited states at higher temperatures is smaller than indicated by Baum et al (Plasma Phys.; 17: 79 (1975)) for argon. Using the calculations presented here, the interferometric investigation of a high pressure hydrogen arc should allow the determination of the electron density with an accuracy of the order of 1%.

  4. Enhanced Electron Affinity and Exciton Confinement in Exciplex-Type Host: Power Efficient Solution-Processed Blue Phosphorescent OLEDs with Low Turn-on Voltage.

    Science.gov (United States)

    Ban, Xinxin; Sun, Kaiyong; Sun, Yueming; Huang, Bin; Jiang, Wei

    2016-01-27

    A benzimidazole/phosphine oxide hybrid 1,3,5-tris(1-(4-(diphenylphosphoryl)phenyl)-1H-benzo[d]imidazol-2-yl)benzene (TPOB) was newly designed and synthesized as the electron-transporting component to form an exciplex-type host with the conventional hole-transporting material tris(4-carbazoyl-9-ylphenyl)amine (TCTA). Because of the enhanced triplet energy and electron affinity of TPOB, the energy leakage from exciplex-state to the constituting molecule was eliminated. Using energy transfer from exciplex-state, solution-processed blue phosphorescent organic light-emitting diodes (PHOLEDs) achieved an extremely low turn-on voltage of 2.8 V and impressively high power efficiency of 22 lm W(-1). In addition, the efficiency roll-off was very small even at luminance up to 10 000 cd m(-2), which suggested the balanced charge transfer in the emission layer. This study demonstrated that molecular modulation was an effective way to develop efficient exciplex-type host for high performanced PHOLEDs.

  5. Calculated Cross Sections for the Electron Impact Ionization of Molecular Ions

    Science.gov (United States)

    Deutsch, H.; Becker, K.; Defrance, P.; Onthong, U.; Parajuli, R.; Probst, M.; Matt-Leubner, S.; Maerk, T.

    2002-10-01

    We report the results of the application of the semi- classical Deutsch-Märk (DM) formalism to the calculation of the absolute electron-impact ionization cross section of the molecular ions H2+, N2+, O2+, CD+, CO+, CO2+, H3O+, and CH4+ for which experimental data have been reported . Where available, we also compare our calculated cross sections with calculated cross sections using the BEB method of Kim and co-workers. The level of agreement between the experimentally determined and calculated cross section is satisfactory in some cases. In all cases, the calculated cross sections exceed the measured cross sections which is not surprising in view of the experimental complications in measuring ionization cross sections of molecular ions due to the presence of competing channels such as ionization dissociative ionization, and dissociative excitation. Work supported in part by FWF, OEAW, and NASA.

  6. Coupled channel calculations for electron-positron pair production in collisions of heavy ions

    CERN Document Server

    Gail, M; Scheid, W

    2003-01-01

    Coupled channel calculations are performed for electron-positron pair production in relativistic collisions of heavy ions. For this purpose the wavefunction is expanded into different types of basis sets consisting of atomic wavefunctions centred around the projectile ion only and around both of the colliding nuclei. The results are compared with experimental data from Belkacem et al (1997 Phys. Rev. A 56 2807).

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

    International Nuclear Information System (INIS)

    Blanco, F; Garcia, G

    2009-01-01

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

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

    KAUST Repository

    Yang, Hua; Mi, Wenbo; Bai, Haili; Cheng, Yingchun

    2012-01-01

    Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2

  9. Miniworkshop on Methods of Electronic Structure Calculations and Working Group on Disordered Alloys

    CERN Document Server

    Andersen, O K; Mookerjee, A

    1994-01-01

    Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.

  10. Electronic annealing Fermi operator expansion for DFT calculations on metallic systems

    Science.gov (United States)

    Aarons, Jolyon; Skylaris, Chris-Kriton

    2018-02-01

    Density Functional Theory (DFT) calculations with computational effort which increases linearly with the number of atoms (linear-scaling DFT) have been successfully developed for insulators, taking advantage of the exponential decay of the one-particle density matrix. For metallic systems, the density matrix is also expected to decay exponentially at finite electronic temperature and linear-scaling DFT methods should be possible by taking advantage of this decay. Here we present a method for DFT calculations at finite electronic temperature for metallic systems which is effectively linear-scaling (O(N)). Our method generates the elements of the one-particle density matrix and also finds the required chemical potential and electronic entropy using polynomial expansions. A fixed expansion length is always employed to generate the density matrix, without any loss in accuracy by the application of a high electronic temperature followed by successive steps of temperature reduction until the desired (low) temperature density matrix is obtained. We have implemented this method in the ONETEP linear-scaling (for insulators) DFT code which employs local orbitals that are optimised in situ. By making use of the sparse matrix machinery of ONETEP, our method exploits the sparsity of Hamiltonian and density matrices to perform calculations on metallic systems with computational cost that increases asymptotically linearly with the number of atoms. We demonstrate the linear-scaling computational cost of our method with calculation times on palladium nanoparticles with up to ˜13 000 atoms.

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

    NARCIS (Netherlands)

    Visscher, L; Dyall, KG

    1997-01-01

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

  12. Calculation of radiation loss of 1. 2 GeV-electrons in a thick silicon monocrystal

    Energy Technology Data Exchange (ETDEWEB)

    Keshtova, S.V.; Komarov, F.F.; Telegin, V.I.

    1988-10-01

    The angular distribution of radiation loss of different fractions of 1.2 GeV-electrons during axial channeling in a Si monocrystal of 1.6 mm thickness is discussed. The results of the numerical calculations are compared with the experimental data.

  13. Non-perturbative calculation of equilibrium polarization of stored electron beams

    International Nuclear Information System (INIS)

    Yokoya, Kaoru.

    1992-05-01

    Stored electron/positron beams polarize spontaneously owing to the spin-flip synchrotron radiation. In the existing computer codes, the degree of the equilibrium polarization has been calculated using perturbation expansions in terms of the orbital oscillation amplitudes. In this paper a new numerical method is presented which does not employ the perturbation expansion. (author)

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

    International Nuclear Information System (INIS)

    Khvostenko, O.G.

    2014-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2014-08-15

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

  16. Ab initio Calculations of Electronic Fingerprints of DNA bases on Graphene

    Science.gov (United States)

    Ahmed, Towfiq; Rehr, John J.; Kilina, Svetlana; Das, Tanmoy; Haraldsen, Jason T.; Balatsky, Alexander V.

    2012-02-01

    We have carried out first principles DFT calculations of the electronic local density of states (LDOS) of DNA nucleotide bases (A,C,G,T) adsorbed on graphene using LDA with ultra-soft pseudo-potentials. We have also calculated the longitudinal transmission currents T(E) through graphene nano-pores as an individual DNA base passes through it, using a non-equilibrium Green's function (NEGF) formalism. We observe several dominant base-dependent features in the LDOS and T(E) in an energy range within a few eV of the Fermi level. These features can serve as electronic fingerprints for the identification of individual bases from dI/dV measurements in scanning tunneling spectroscopy (STS) and nano-pore experiments. Thus these electronic signatures can provide an alternative approach to DNA sequencing.

  17. Tight binding electronic band structure calculation of achiral boron nitride single wall nanotubes

    International Nuclear Information System (INIS)

    Saxena, Prapti; Sanyal, Sankar P

    2006-01-01

    In this paper we report the Tight-Binding method, for the electronic structure calculations of achiral single wall Boron Nitride nanotubes. We have used the contribution of π electron only to define the electronic band structure for the solid. The Zone-folding method is used for the Brillouin Zone definition. Calculation of tight binding model parameters is done by fitting them to available experimental results of two-dimensional hexagonal monolayers of Boron Nitride. It has been found that all the boron nitride nanotubes (both zigzag and armchair) are constant gap semiconductors with a band gap of 5.27eV. All zigzag BNNTs are found to be direct gap semiconductors while all armchair nanotubes are indirect gap semiconductors. (author)

  18. FEAST fundamental framework for electronic structure calculations: Reformulation and solution of the muffin-tin problem

    Science.gov (United States)

    Levin, Alan R.; Zhang, Deyin; Polizzi, Eric

    2012-11-01

    In a recent article Polizzi (2009) [15], the FEAST algorithm has been presented as a general purpose eigenvalue solver which is ideally suited for addressing the numerical challenges in electronic structure calculations. Here, FEAST is presented beyond the “black-box” solver as a fundamental modeling framework which can naturally address the original numerical complexity of the electronic structure problem as formulated by Slater in 1937 [3]. The non-linear eigenvalue problem arising from the muffin-tin decomposition of the real-space domain is first derived and then reformulated to be solved exactly within the FEAST framework. This new framework is presented as a fundamental and practical solution for performing both accurate and scalable electronic structure calculations, bypassing the various issues of using traditional approaches such as linearization and pseudopotential techniques. A finite element implementation of this FEAST framework along with simulation results for various molecular systems is also presented and discussed.

  19. Investigation of bulk electron densities for dose calculations on cone-beam CT images

    International Nuclear Information System (INIS)

    Lambert, J.; Parker, J.; Gupta, S.; Hatton, J.; Tang, C.; Capp, A.; Denham, J.W.; Wright, P.

    2010-01-01

    Full text: If cone-beam CT images are to be used for dose calculations, then the images must be able to provide accurate electron density information. Twelve patients underwent twice weekly cone-beam CT scans in addition to the planning CT scan. A standardised 5-field treatment plan was applied to 169 of the CBCT images. Doses were calculated using the original electron density values in the CBCT and with bulk electron densities applied. Bone was assigned a density of 288 HU, and all other tissue was assigned to be water equivalent (0 HU). The doses were compared to the dose calculated on the original planning CT image. Using the original HU values in the cone-beam images, the average dose del i vered by the plans from all 12 patients was I. I % lower than the intended 200 cOy delivered on the original CT plans (standard devia tion 0.7%, maximum difference -2.93%). When bulk electron densities were applied to the cone-beam images, the average dose was 0.3% lower than the original CT plans (standard deviation 0.8%, maximum difference -2.22%). Compared to using the original HU values, applying bulk electron densities to the CBCT images improved the dose calculations by almost I %. Some variation due to natural changes in anatomy should be expected. The application of bulk elec tron densities to cone beam CT images has the potential to improve the accuracy of dose calculations due to inaccurate H U values. Acknowledgements This work was partially funded by Cancer Council NSW Grant Number RG 07-06.

  20. Structures and electron affinities of the di-arsenic fluorides As2Fn/As2Fn- (n=1-8).

    Science.gov (United States)

    Kasalová, Veronika; Schaefer, Henry F

    2005-04-15

    Developments in the preparation of new materials for microelectronics are focusing new attention on molecular systems incorporating several arsenic atoms. A systematic investigation of the As2Fn/As2Fn- systems was carried out using Density Functional Theory methods and a DZP++ quality basis set. Global and low-lying local geometric minima and relative energies are discussed and compared. The three types of neutral-anion separations reported in this work are: the adiabatic electron affinity (EAad), the vertical electron affinity (EAvert), and the vertical detachment energy (VDE). Harmonic vibrational frequencies pertaining to the global minimum for each compound are reported. From the first four studied species (As2Fn, n=1-4), all neutral molecules and their anions are shown to be stable with respect to As-As bond breaking. The neutral As2F molecule and its anion are predicted to have Cs symmetry. We find the trans F-As-As-F isomer of C2h symmetry and a pyramidalized vinylidene-like As-As-F2- isomer of Cs symmetry to be the global minima for the As2F2 and As2F2- species, respectively. The lowest lying minima of As2F3 and As2F3- are vinyl radical-like structures F-As-As-F2 of Cs symmetry. The neutral As2F4 global minimum is a trans-bent (like Si2H4) F2-As-As-F2 isomer of C2 symmetry, while its anion is predicted to have an unusual fluorine-bridged (C(1)) structure. The global minima of the neutral As2Fn species, n=5-8, are weakly bound complexes, held together by dipole-dipole interactions. All such structures have the AsFm-AsFn form, where (m,n) is (2,3) for As2F5, (3,3) for As2F6, (4,3) for As2F7), and (5,3) for As2F8. For As2F8 the beautiful pentavalent F4As-AsF4 structure (analogous to the stable AsF5 molecule) lies about 30 kcal/mol above the AsF3 . . . AsF5 complex. The stability of AsF(5) depends crucially on the strong As-F bonds, and replacing one of these with an As-As bond (in F4As-AsF4) has a very negative impact on the molecule's stability. The anions As

  1. Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

    International Nuclear Information System (INIS)

    Svane, A.; Trygg, J.; Johansson, B.; Eriksson, O.

    1997-01-01

    Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energy and a term proportional to the total orbital moment, L z 2 . The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. copyright 1997 The American Physical Society

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

    International Nuclear Information System (INIS)

    Parvazian, A.; Javani, A.

    2010-01-01

    Fast ignition is a new method for inertial confinement fusion in which the compression and ignition steps are separated. In the first stage, fuel is compressed by laser or ion beams. In the second phase, relativistic electrons are generated by pettawat laser in the fuel. Also, in the second phase 5-35 MeV protons can be generated in the fuel. Electrons or protons can penetrate in to the ultra-dense fuel and deposit their energy in the fuel. More recently, cylindrical rather than spherical fuel chambers with magnetic control in the plasma domain have been also considered. This is called magnetized target fusion. Magnetic field has effects on relativistic electrons energy deposition rate in fuel. In this work, fast ignition method in cylindrical fuel chambers is investigated and transportation of the relativistic electrons and protons is calculated using MCNPX and FLUKA codes with 0.25 and 0.5 tesla magnetic field in single and dual hot spot. Furthermore, the transfer rate of relativistic electrons and high energy protons to the fuel and fusion gain are calculated. The results show that the presence of external magnetic field guarantees higher fusion gain, and relativistic electrons are much more appropriate objects for ignition. Magnetized target fusion in dual hot spot can be considered as an appropriate substitution for the current inertial confinement fusion techniques.

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

    Directory of Open Access Journals (Sweden)

    A Parvazian

    2010-12-01

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

  4. Photoelectron spectrum of valence anions of uracil and first-principles calculations of excess electron binding energies.

    Science.gov (United States)

    Bachorz, Rafał A; Klopper, Wim; Gutowski, Maciej; Li, Xiang; Bowen, Kit H

    2008-08-07

    The photoelectron spectrum (PES) of the uracil anion is reported and discussed from the perspective of quantum chemical calculations of the vertical detachment energies (VDEs) of the anions of various tautomers of uracil. The PES peak maximum is found at an electron binding energy of 2.4 eV, and the width of the main feature suggests that the parent anions are in a valence rather than a dipole-bound state. The canonical tautomer as well as four tautomers that result from proton transfer from an NH group to a C atom were investigated computationally. At the Hartree-Fock and second-order Moller-Plesset perturbation theory levels, the adiabatic electron affinity (AEA) and the VDE have been converged to the limit of a complete basis set to within +/-1 meV. Post-MP2 electron-correlation effects have been determined at the coupled-cluster level of theory including single, double, and noniterative triple excitations. The quantum chemical calculations suggest that the most stable valence anion of uracil is the anion of a tautomer that results from a proton transfer from N1H to C5. It is characterized by an AEA of 135 meV and a VDE of 1.38 eV. The peak maximum is as much as 1 eV larger, however, and the photoelectron intensity is only very weak at 1.38 eV. The PES does not lend support either to the valence anion of the canonical tautomer, which is the second most stable anion, and whose VDE is computed at about 0.60 eV. Agreement between the peak maximum and the computed VDE is only found for the third most stable tautomer, which shows an AEA of approximately -0.1 eV and a VDE of 2.58 eV. This tautomer results from a proton transfer from N3H to C5. The results illustrate that the characteristics of biomolecular anions are highly dependent on their tautomeric form. If indeed the third most stable anion is observed in the experiment, then it remains an open question why and how this species is formed under the given conditions.

  5. Report: Affinity Chromatography.

    Science.gov (United States)

    Walters, Rodney R.

    1985-01-01

    Supports, affinity ligands, immobilization, elution methods, and a number of applications are among the topics considered in this discussion of affinity chromatography. An outline of the basic principles of affinity chromatography is included. (JN)

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

    International Nuclear Information System (INIS)

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

    2010-01-01

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

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

    Science.gov (United States)

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

    2010-08-21

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

  8. Calculation of electronic stopping power along glancing swift heavy ion tracks in perovskites using ab initio electron density data

    Energy Technology Data Exchange (ETDEWEB)

    Osmani, O; Duvenbeck, A; Akcoeltekin, E; Meyer, R; Schleberger, M [Department of Physics, University of Duisburg-Essen, D-47048 Duisburg (Germany); Lebius, H [CIMAP, blvd Henri Becquerel, 14070 Caen (France)], E-mail: marika.schleberger@uni-due.de

    2008-08-06

    In recent experiments the irradiation of insulators of perovskite type with swift (E{approx}100 MeV) heavy ions under glancing incidence has been shown to provide a unique means to generate periodically arranged nanodots at the surface. The physical origin of these patterns has been suggested as stemming from a highly anisotropic electron density distribution within the bulk. In order to show the relevance of the electron density distribution of the target we present a model calculation for the system Xe{sup 23+} {yields} SrTiO{sub 3} that is known to produce the aforementioned surface modifications. On the basis of the Lindhard model of electronic stopping, we employ highly-resolved ab initio electron density data to describe the conversion of kinetic energy into excitation energy along the ion track. The primary particle dynamics are obtained via integration of the Newtonian equations of motion that are governed by a space- and time-dependent frictional force originating from Lindhard stopping. The analysis of the local electronic stopping power along the ion track reveals a pronounced periodic structure. The periodicity length varies strongly with the particular choice of the polar angle of incidence and is directly correlated to the experimentally observed formation of periodic nanodots at insulator surfaces.

  9. Comparison of ONETRAN calculations of electron beam dose profiles with Monte Carlo and experiment

    International Nuclear Information System (INIS)

    Garth, J.C.; Woolf, S.

    1987-01-01

    Electron beam dose profiles have been calculated using a multigroup, discrete ordinates solution of the Spencer-Lewis electron transport equation. This was accomplished by introducing electron transport cross-sections into the ONETRAN code in a simple manner. The authors' purpose is to ''benchmark'' this electron transport model and to demonstrate its accuracy and capabilities over the energy range from 30 keV to 20 MeV. Many of their results are compared with the extensive measurements and TIGER Monte Carlo data. In general the ONETRAN results are smoother, agree with TIGER within the statistical error of the Monte Carlo histograms and require about one tenth the running time of Monte Carlo

  10. Relativistic total and differential cross section proton--proton electron--positron pair production calculation

    International Nuclear Information System (INIS)

    Rubinstein, J.E.

    1976-01-01

    Circle Feynman diagrams for a specific permutation of variables along with their corresponding algebraic expressions are presented to evaluate [H] 2 for proton-proton electron-positron pair production. A Monte Carlo integration technique is introduced and is used to set up the multiple integral expression for the total pair production cross section. The technique is first applied to the Compton scattering problem and then to an arbitrary multiple integral. The relativistic total cross section for proton-proton electron-positron pair production was calculated for eight different values of incident proton energy. A variety of differential cross sections were calculated for the above energies. Angular differential cross section distributions are presented for the electron, positron, and proton. Invariant mass differential cross section distributions are done both with and without the presence of [H] 2 . Both WGHT and log 10 (TOTAL) distributions were also obtained. The general behavioral trends of the total and differential cross sections for proton-proton electron-positron pair production are presented. The range of validity for this calculation is from 0 to about 200 MeV

  11. The implementation of real-time plasma electron density calculations on EAST

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Z.C., E-mail: zzc@ipp.ac.cn; Xiao, B.J.; Wang, F.; Liu, H.Q.; Yuan, Q.P.; Wang, Y.; Yang, Y.

    2016-11-15

    Highlights: • The real-time density calculation system (DCS) has been applied to the EAST 3-wave polarimeter-interferometer (POINT) system. • The new system based on Flex RIO acquires data at high speed and processes them in a short time. • Roll-over module is developed for density calculation. - Abstract: The plasma electron density is one of the most fundamental parameters in tokamak experiment. It is widely used in the plasma control system (PCS) real-time control, as well as plasma physics analysis. The 3-wave polarimeter-interferometer (POINT) system had been used to measure the plasma electron density on the EAST since last campaign. This paper will give the way to realize the real-time measurement of plasma electron density. All intermediate frequency (IF) signals after POINT system, in the 0.5–3 MHz range, stream to the real-time density calculation system (DCS) to extract the phase shift information. All the prototype hardware is based on NI Flex RIO device which contains a high speed Field Programmable Gate Array (FPGA). The original signals are sampled at 10 M Samples/s, and the data after roll-over module are transmitted to PCS by reflective memory (RFM). With this method, real-time plasma electron density data with high accuracy and low noise had been obtained in the latest EAST tokamak experiment.

  12. Electronic and optical properties of GaN under pressure: DFT calculations

    Science.gov (United States)

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

    2017-12-01

    Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1995-12-31

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

  14. Mechanical, electronic, and thermodynamic properties of zirconium carbide from first-principles calculations

    Science.gov (United States)

    Yang, Xiao-Yong; Lu, Yong; Zheng, Fa-Wei; Zhang, Ping

    2015-11-01

    Mechanical, electronic, and thermodynamic properties of zirconium carbide have been systematically studied using the ab initio calculations. The calculated equilibrium lattice parameter, bulk modulus, and elastic constants are all well consistent with the experimental data. The electronic band structure indicates that the mixture of C 2p and Zr 4d and 4p orbitals around the Fermi level makes a large covalent contribution to the chemical bonds between the C and Zr atoms. The Bader charge analysis suggests that there are about 1.71 electrons transferred from each Zr atom to its nearest C atom. Therefore, the Zr-C bond displays a mixed ionic/covalent character. The calculated phonon dispersions of ZrC are stable, coinciding with the experimental measurement. A drastic expansion in the volume of ZrC is seen with increasing temperature, while the bulk modulus decreases linearly. Based on the calculated phonon dispersion curves and within the quasi-harmonic approximation, the temperature dependence of the heat capacities is obtained, which gives a good description compared with the available experimental data. Project supported by the National Natural Science Foundation of China (Grant No. 51071032).

  15. First-principle calculations on the structural and electronic properties of hard C11N4

    International Nuclear Information System (INIS)

    Li, Dongxu; Shi, Jiancheng; Lai, Mengling; Li, Rongkai; Yu, Dongli

    2014-01-01

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

  16. A parallel algorithm for Hamiltonian matrix construction in electron-molecule collision calculations: MPI-SCATCI

    Science.gov (United States)

    Al-Refaie, Ahmed F.; Tennyson, Jonathan

    2017-12-01

    Construction and diagonalization of the Hamiltonian matrix is the rate-limiting step in most low-energy electron - molecule collision calculations. Tennyson (1996) implemented a novel algorithm for Hamiltonian construction which took advantage of the structure of the wavefunction in such calculations. This algorithm is re-engineered to make use of modern computer architectures and the use of appropriate diagonalizers is considered. Test calculations demonstrate that significant speed-ups can be gained using multiple CPUs. This opens the way to calculations which consider higher collision energies, larger molecules and / or more target states. The methodology, which is implemented as part of the UK molecular R-matrix codes (UKRMol and UKRMol+) can also be used for studies of bound molecular Rydberg states, photoionization and positron-molecule collisions.

  17. Confirm calculation of 12 MeV non-destructive testing electron linear accelerator target

    International Nuclear Information System (INIS)

    Ma Shudong; Zhang Rutong; Guo Yanbin; Zhou Yuan; Li Xuexian; Chen Yan

    2012-01-01

    The confirm calculation of 12 MeV non-destructive testing (NDT) electron linear accelerator (LINAC) target was studied. Firstly, the most optimal target thickness and related photon dose yield, distributions of dose rate, and related photon conversion efficiencies were got by calculation with specific analysis of the physical mechanism of the interactions between the beam and target; Secondly, the photon dose rate distribution, converter efficiencies, and thickness of various kinds of targets, such as W, Au, Ta, etc. were verified by MCNP simulation and the most optimal target was got using the MCNP code; Lastly, the calculation results of theory and MCNP were compared to confirm the validity of target calculation. (authors)

  18. Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

    International Nuclear Information System (INIS)

    Nerikar, Pankaj; Watanabe, Taku; Tulenko, James S.; Phillpot, Simon R.; Sinnott, Susan B.

    2009-01-01

    The stability range of intrinsic point defects in uranium dioxide is determined as a function of temperature, oxygen partial pressure, and non-stoichiometry. The computational approach integrates high accuracy ab initio electronic-structure calculations and thermodynamic analysis supported by experimental data. In particular, the density functional theory calculations are performed at the level of the spin polarized, generalized gradient approximation and includes the Hubbard U term; as a result they predict the correct anti-ferromagnetic insulating ground state of uranium oxide. The thermodynamic calculations enable the effects of system temperature and partial pressure of oxygen on defect formation energy to be determined. The predicted equilibrium properties and defect formation energies for neutral defect complexes match trends in the experimental literature quite well. In contrast, the predicted values for charged complexes are lower than the measured values. The calculations predict that the formation of oxygen interstitials becomes increasingly difficult as higher temperatures and reducing conditions are approached

  19. Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

    Science.gov (United States)

    Motamarri, Phani; Gavini, Vikram

    2018-04-01

    We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

  20. Methods for calculating energy and current requirements for industrial electron beam processing

    International Nuclear Information System (INIS)

    Cleland, M.R.; Farrell, J.P.

    1976-01-01

    The practical problems of determining electron beam parameters for industrial irradiation processes are discussed. To assist the radiation engineer in this task, the physical aspects of electron beam absorption are briefly described. Formulas are derived for calculating the surface dose in the treated material using the electron energy, beam current and the area thruput rate of the conveyor. For thick absorbers electron transport results are used to obtain the depth-dose distributions. From these the average dose in the material, anti D, and the beam power utilization efficiency, F/sub p/, can be found by integration over the distributions. These concepts can be used to relate the electron beam power to the mass thruput rate. Qualitatively, the thickness of the material determines the beam energy, the area thruput rate and surface dose determine the beam current while the mass thruput rate and average depth-dose determine the beam power requirements. Graphs are presented showing these relationships as a function of electron energy from 0.2 to 4.0 MeV for polystyrene. With this information, the determination of electron energy and current requirements is a relatively simple procedure

  1. Calculated sputtering and atomic displacement cross-sections for applications to medium voltage analytical electron microscopy

    International Nuclear Information System (INIS)

    Bradley, C.R.; Zaluzec, N.J.

    1987-08-01

    The development of medium voltage electron microscopes having high brightness electron sources and ultra-high vacuum environments has been anticipated by the microscopy community now for several years. The advantages of such a configuration have been discussed to great lengths, while the potential disadvantages have for the most part been neglected. The most detrimental of these relative to microcharacterization are the effects of electron sputtering and atomic displacement to the local specimen composition. These effects have in the past been considered mainly in the high voltage electron microscope regime and generally were ignored in lower voltage instruments. Recent experimental measurements have shown that the effects of electron sputtering as well as radiation induced segregation can be observed in conventional transmission electron microscopes. It is, therefore, important to determine at what point the effects will begin to manifest themselves in the new generation of medium voltage analytical electron microscopes. In this manuscript we present new calculations which allow the individual experimentalist to determine the potential threshold levels for a particular elemental system and thus avoid the dangers of introducing artifacts during microanalysis. 12 refs., 3 figs

  2. Electron density values of various human tissues: in vitro Compton scatter measurements and calculated ranges

    International Nuclear Information System (INIS)

    Shrimpton, P.C.

    1981-01-01

    Accurate direct measurements of electron density have been performed on specimens from 10 different tissue types of the human body, representing the major organs, using a Compton scatter technique. As a supplement to these experimental values, calculations have been carried out to determine the electron densities expected for these tissue types. The densities observed are in good agreement with the broad ranges deduced from the basic data previously published. The results of both the in vitro sample measurements and the approximate calculations indicate that the electron density of most normal healthy soft tissue can be expected to fall within the fairly restricted range of +- 5% around 3.4 X 10 23 electrons per cm 3 . The obvious exception to this generalisation is the result for lung tissue, which falls considerably below this range owing to the high air content inherent in its construction. In view of such an overall limited variation with little difference between tissues, it would appear that electron density alone is likely to be a rather poor clinical parameter for tissue analysis, with high accuracy and precision being essential in any in vivo Compton measurements for imaging or diagnosis on specific organs. (author)

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

    International Nuclear Information System (INIS)

    Martiniano, Hugo F. M. C.; Galamba, Nuno; Cabral, Benedito J. Costa

    2014-01-01

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

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

    Science.gov (United States)

    Chamberland, Eve; Beaulieu, Luc; Lachance, Bernard

    2015-05-08

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

  5. Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

    International Nuclear Information System (INIS)

    Yuan, Junhui; Yu, Niannian; Xue, Kanhao; Miao, Xiangshui

    2017-01-01

    Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

  6. Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Junhui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Yu, Niannian [School of Science, Wuhan University of Technology, Wuhan, Hubei 430070 (China); Xue, Kanhao, E-mail: xkh@hust.edu.cn [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Miao, Xiangshui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)

    2017-07-01

    Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

  7. The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides

    International Nuclear Information System (INIS)

    Wills, John M.; Mattsson, Ann E.

    2012-01-01

    Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.

  8. Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

    Science.gov (United States)

    2016-06-03

    Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited -State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited -State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited -state

  9. Near-threshold infrared photodetachment of Al-: A determination of the electron affinity of aluminum and the range of validity of the Wigner law

    International Nuclear Information System (INIS)

    Calabrese, D.; Covington, A.M.; Thompson, J.S.; Marawar, R.W.; Farley, J.W.

    1996-01-01

    The relative photodetachment cross section of Al - has been measured in the wavelength range 2420 endash 2820 nm (0.440 endash 0.512 eV), using a coaxial ion-laser beams apparatus, in which a 2.98-keV Al - beam is merged with a beam from an F-center laser. The cross-section data near the 3 P 0,1,2 → 2 P 1/2,3/2 photodetachment threshold have been fitted to the Wigner threshold law and to the zero-core-contribution theory of photodetachment. The electron affinity of aluminum was determined to be 0.44094(+0.00066/-0.00048) eV, after correcting the experimental threshold for unresolved fine structure in the ground states of Al - and Al. The new measurement is in agreement with the best previous measurement (0.441±0.010 eV) and is 20 times more precise. The Wigner law agrees with experiment within a few percent for photon energies within 3% of threshold. A proposed leading correction to the Wigner law is discussed. copyright 1996 The American Physical Society

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

    Science.gov (United States)

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

    2016-01-01

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

  11. Verification of EPA's " Preliminary remediation goals for radionuclides" (PRG) electronic calculator

    Energy Technology Data Exchange (ETDEWEB)

    Stagich, B. H. [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2017-03-29

    The U.S. Environmental Protection Agency (EPA) requested an external, independent verification study of their “Preliminary Remediation Goals for Radionuclides” (PRG) electronic calculator. The calculator provides information on establishing PRGs for radionuclides at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) sites with radioactive contamination (Verification Study Charge, Background). These risk-based PRGs set concentration limits using carcinogenic toxicity values under specific exposure conditions (PRG User’s Guide, Section 1). The purpose of this verification study is to ascertain that the computer codes has no inherit numerical problems with obtaining solutions as well as to ensure that the equations are programmed correctly.

  12. Calculation of Bremsstrahlung radiation of electrons on atoms in wide energy range of photons

    CERN Document Server

    Romanikhin, V P

    2002-01-01

    The complete spectra of the Bremsstrahlung radiation on the krypton atoms within the range of the photon energies of 10-25000 eV and lanthanum near the potential of the 4d-shell ionization is carried out. The atoms summarized polarizability is calculated on the basis of the simple semiclassical approximation of the local electron density and experimental data on the photoabsorption. The comparison with the calculational results is carried out through the method of distorted partial waves (PDWA) for Kr and with the experimental data on La

  13. Valence electronic structure of the indene molecule: Experiment vs. GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Umari, P.; Stenuit, G. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza, Trieste (Italy); Castellarin-Cudia, C.; Feyer, V.; Di Santo, G.; Goldoni, A. [Sincrotrone Trieste S.C.p.A., Basovizza, Trieste (Italy); Borghetti, P.; Sangaletti, L. [Dipartimento di Matematica e Fisica, Universita Cattolica del Sacro Cuore, Brescia (Italy)

    2011-04-15

    We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the photoemission spectrum the calculated molecular orbitals. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

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

    International Nuclear Information System (INIS)

    Middendorf, Nils; Höfener, Sebastian; Klopper, Wim; Helgaker, Trygve

    2012-01-01

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

  15. The calculation of the electron structure and optical properties of TiNi martensite

    International Nuclear Information System (INIS)

    Kul'kova, S.E.; Beketov, K.A.; Egorushkin, V.E.; Muryzhnikova, O.N.

    1995-01-01

    The self-consistent calculation of NiTi B2 and B19' phases have been performed by the linear muffin-tin orbital method in atomic sphere approximation (LMTO-ASA). Two approaches for calculation of B2-phase band structure have been used and the essential differences in the Fermi surface have been pointed out. The alterations of NiTi electron characteristics at the martensitic transition have been analyzed. The optical spectra and their peculiarities in B2 and monoclinic B19' phases have been discussed. In the frames of first principles method electron-positron annihilation characteristics in B2-NiTi have been investigated too. It was shown that a rather satisfactory agreement with experimental results for NiTi was achieved. (orig.)

  16. Using GPU to calculate electron dose for hybrid pencil beam model

    International Nuclear Information System (INIS)

    Guo Chengjun; Li Xia; Hou Qing; Wu Zhangwen

    2011-01-01

    Hybrid pencil beam model (HPBM) offers an efficient approach to calculate the three-dimension dose distribution from a clinical electron beam. Still, clinical radiation treatment activity desires faster treatment plan process. Our work presented the fast implementation of HPBM-based electron dose calculation using graphics processing unit (GPU). The HPBM algorithm was implemented in compute unified device architecture running on the GPU, and C running on the CPU, respectively. Several tests with various sizes of the field, beamlet and voxel were used to evaluate our implementation. On an NVIDIA GeForce GTX470 GPU card, we achieved speedup factors of 2.18- 98.23 with acceptable accuracy, compared with the results from a Pentium E5500 2.80 GHz Dual-core CPU. (authors)

  17. Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

    Science.gov (United States)

    Singh, Birender; Kumar, Pradeep

    2017-05-01

    In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.

  18. A massively-parallel electronic-structure calculations based on real-space density functional theory

    International Nuclear Information System (INIS)

    Iwata, Jun-Ichi; Takahashi, Daisuke; Oshiyama, Atsushi; Boku, Taisuke; Shiraishi, Kenji; Okada, Susumu; Yabana, Kazuhiro

    2010-01-01

    Based on the real-space finite-difference method, we have developed a first-principles density functional program that efficiently performs large-scale calculations on massively-parallel computers. In addition to efficient parallel implementation, we also implemented several computational improvements, substantially reducing the computational costs of O(N 3 ) operations such as the Gram-Schmidt procedure and subspace diagonalization. Using the program on a massively-parallel computer cluster with a theoretical peak performance of several TFLOPS, we perform electronic-structure calculations for a system consisting of over 10,000 Si atoms, and obtain a self-consistent electronic-structure in a few hundred hours. We analyze in detail the costs of the program in terms of computation and of inter-node communications to clarify the efficiency, the applicability, and the possibility for further improvements.

  19. Elasticity, electronic properties and hardness of MoC investigated by first principles calculations

    International Nuclear Information System (INIS)

    Liu, YangZhen; Jiang, YeHua; Feng, Jing; Zhou, Rong

    2013-01-01

    The crystal structure, cohesive energy, formation enthalpy, mechanical anisotropy, electronic properties and hardness of α−MoC, β−MoC and γ−MoC are investigated by the first-principles calculations. The elastic constants and the bulk moduli, shear moduli, Young's moduli are calculated. The Young's modulus values of α−MoC, β−MoC and γ−MoC are 395.6 GPa, 551.2 GPa and 399.5 GPa, respectively. The surface constructions of Young's moduli identify the mechanical anisotropy of molybdenum carbide, and the results show that anisotropy of α−MoC is stronger than others. The electronic structure indicates that the bonding behaviors of MoC are the combinations of covalent and metallic bonds. The hardness of β−MoC is obviously higher than those of α−MoC and γ−MoC

  20. Kernel polynomial method for a nonorthogonal electronic-structure calculation of amorphous diamond

    International Nuclear Information System (INIS)

    Roeder, H.; Silver, R.N.; Drabold, D.A.; Dong, J.J.

    1997-01-01

    The Kernel polynomial method (KPM) has been successfully applied to tight-binding electronic-structure calculations as an O(N) method. Here we extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S -1 H onto a vector. The multiplication of S -1 is performed using a preconditioned conjugate-gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e., O(N), although there is an overhead due to the additional conjugate-gradient part. We apply this method to a large scale electronic-structure calculation of amorphous diamond. copyright 1997 The American Physical Society

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-12-14

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

  2. Convergent J-matrix calculation of the Poet-Temkin model of electron-hydrogen scattering

    International Nuclear Information System (INIS)

    Konovalov, D.A.; McCarthy, I.E.

    1994-01-01

    It is shown that the Poet-Temkin model of electron-hydrogen scattering could be solved to any required accuracy using the J-matrix method. The convergence in the basis size is achieved to an accuracy of better than 2% with the inclusion of 37 basis L 2 functions. Previously observed pseudoresonances in the J-matrix calculation naturally disappear with an increase in basis size. No averaging technique is necessary to smooth the convergent J-matrix results. (Author)

  3. Software abstractions and computational issues in parallel structure adaptive mesh methods for electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-05-01

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

  4. Electron impact excitation of positive ions calculated in the Coulomb-Born approximation

    International Nuclear Information System (INIS)

    Nakazaki, Shinobu; Hashino, Tasuke

    1979-08-01

    Theoretical results on the electron impact excitation of positive ions are surveyed through the end of 1978. As a guide to the available data, a list of references is made. The list shows ion species, transitions, energy range and methods of calculation for the respective data. Based on the literature survey, the validity of the Coulomb-Born approximation is investigated. Comparisons with the results of the close-coupling and the distorted-wave methods are briefly summarized. (author)

  5. Consistent calculation of the stopping power for slow ions in two-dimensional electron gases

    International Nuclear Information System (INIS)

    Wang, You-Nian; Ma, Teng-Gai

    1997-01-01

    Within the framework of quantum scattering theory, we present a consistent calculation of the stopping power for slow protons and antiprotons moving in two-dimensional electron gases. The Friedel sum rule is used to determine the screening constant in the scattering potential. For the stopping power our results are compared with that of the random-phase approximation dielectric theory and that predicted by the linear Thomas-Fermi potential. copyright 1997 The American Physical Society

  6. Model calculations of the interaction of two parallel antiaromatic 4n π-electron systems

    Science.gov (United States)

    Böhm, Michael C.; Bickert, Peter; Hafner, Klaus; Boekelheide, V.

    1984-01-01

    The nature of the interaction between decks of a pentalene dimer and an s-indacene dimer has been studied by semi-empirical MNDO/1 and MINDO/3 calculations for distances between decks of from 5 Å to 2 Å. In contradiction to qualitative predictions from a frontier orbital analysis, it is found that the 4n-4n π-electron interaction between decks for such dimers is destabilizing for distances exceeding about 2.5 Å. PMID:16593458

  7. Calculation of diffraction patterns associated with electron irradiation induced amorphization of CuTi

    International Nuclear Information System (INIS)

    Devanathan, R.; Meshii, M.; Sabochik, M.J.

    1990-11-01

    A new approach that uses the multislice method in conjunction with molecular dynamics simulations to study electron irradiation induced amorphisation is presented. Diffraction patterns were calculated for CuTi and found to be more sensitive than the pair correlation function to the structural changes preceding amorphisation. The results from this approach and from a study of long range order are presented. 16 refs., 8 figs

  8. Advanced 3-dimensional electron kinetic calculations for the current drive problem in magnetically confined thermonuclear plasmas

    International Nuclear Information System (INIS)

    Peysson, Y.; Decker, J.; Bers, A.; Ram, A.; Harvey, R.

    2004-01-01

    Accurate and fast electron kinetic calculations is a challenging issue for realistic simulations of thermonuclear tokamak plasmas. Relativistic corrections and electron trajectory effects must be fully taken into account for high temperature burning plasmas, while codes should also consistently describe wave-particle resonant interactions in presence of locally large gradients close to internal transport barrier. In that case, neoclassical effects may come into play and self-consistent evaluation of both the radio-frequency and bootstrap currents must be performed. In addition, a complex interplay between momentum and radial electron dynamics may take place, in presence of a possible energy dependent radial transport. Besides the physics needs, there are considerable numerical issues to solve, in order to reduce computer time consumption and memory requirements at an acceptable level, so that kinetic calculations may be valuably incorporated in a chain of codes which determines plasma equilibrium and wave propagation. So far, fully implicit 3-dimensional calculations based on a finite difference scheme and an incomplete L and U matrices factorization have been found to be so most effective method to reach this goal. A review of the present status in this active field of physics is presented, with an emphasis on possible future improvements. (authors)

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

    International Nuclear Information System (INIS)

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

    2005-01-01

    Lanthanum hexaboride (LaB 6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB 6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB 6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB 6 system and partially explains its high efficiency as a thermionic emitter

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2006-11-08

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

  11. Affinity and specificity of serine endopeptidase-protein inhibitor interactions. Empirical free energy calculations based on X-ray crystallographic structures.

    Science.gov (United States)

    Krystek, S; Stouch, T; Novotny, J

    1993-12-05

    An empirical function was used to calculate free energy change (delta G) of complex formation between the following inhibitors and enzymes: Kunitz inhibitor (BPTI) with trypsin, trypsinogen and kallikrein; turkey ovomucoid 3rd domain (OMTKY3) with alpha-chymotrypsin and the Streptomyces griseus protease B; the potato chymotrypsin inhibitor with the protease B; and the barely chymotrypsin inhibitor and eglin-c with subtilisin and thermitase. Using X-ray coordinates of the nine complexes, we estimated the contributions that hydrophobic effect, electrostatic interactions and side-chain conformational entropy make towards the stability of the complexes. The calculated delta G values showed good agreement with the experimentally measured ones, the only exception being the kallikrein/BPTI complex whose X-ray structure was solved at an exceptionally low pH. In complexes with different enzymes, the same inhibitor residues contributed identically towards complex formation (delta G(residue) Spearman rank correlation coefficient 0.7 to 1.0). The most productive enzyme-contacting residues in OMTKY3, eglin-c, and the chymotrypsin inhibitors were found in analogous positions on their respective binding loops; thus, our calculations identified a functional (energetic) motif that parallels the well-known structural similarity of the binding loops. The delta G values calculated for BPTI complexed with trypsin (-21.7 kcal) and trypsinogen (-23.4 kcal) were similar and close to the experimental delta G value of the trypsin/BPTI complex (-18.1 kcal), lending support to the suggestion that the 10(7) difference in the observed stabilities (KA) of these two complexes reflects the energetic cost of conformational changes induced in trypsinogen during the pre-equilibrium stages of complex formation. In almost all of the complexes studied, the stabilization free energy contributed by the inhibitors was larger than that donated by the enzymes. In the trypsin-BPTI complex, the calculated

  12. A comparative study of different methods for calculating electronic transition rates

    Science.gov (United States)

    Kananenka, Alexei A.; Sun, Xiang; Schubert, Alexander; Dunietz, Barry D.; Geva, Eitan

    2018-03-01

    We present a comprehensive comparison of the following mixed quantum-classical methods for calculating electronic transition rates: (1) nonequilibrium Fermi's golden rule, (2) mixed quantum-classical Liouville method, (3) mean-field (Ehrenfest) mixed quantum-classical method, and (4) fewest switches surface-hopping method (in diabatic and adiabatic representations). The comparison is performed on the Garg-Onuchic-Ambegaokar benchmark charge-transfer model, over a broad range of temperatures and electronic coupling strengths, with different nonequilibrium initial states, in the normal and inverted regimes. Under weak to moderate electronic coupling, the nonequilibrium Fermi's golden rule rates are found to be in good agreement with the rates obtained via the mixed quantum-classical Liouville method that coincides with the fully quantum-mechanically exact results for the model system under study. Our results suggest that the nonequilibrium Fermi's golden rule can serve as an inexpensive yet accurate alternative to Ehrenfest and the fewest switches surface-hopping methods.

  13. Calculation of W for low energy electrons in tissue-equivalent gas. [<10 keV

    Energy Technology Data Exchange (ETDEWEB)

    Dayashankar, [Bhabha Atomic Research Centre, Bombay (India). Div. of Radiation Protection

    1977-11-01

    The mean energy expended per ion pair formed (W-value) in the tissue-equivalent gas for incident electrons of energy up to 10 keV has been calculated in the continuous slowing-down approximation. The effect of secondary and tertiary electrons has been considered by utilizing recent measurements of Opal et al., (1971, J. Chem. Phys., 55,4100) on the energy spectra of low-energy secondary electrons and the Mott formula for the spectra of high-energy secondaries. The results, which are provisional in nature due to the limitations on the accuracy of the input cross-section data and the neglect of the discrete nature of energy loss process, are compared with the available measurements.

  14. Model of electron lifetimes inside the plasmasphere calculated using a CRRES derived hiss wave amplitude model

    Science.gov (United States)

    Orlova, Ksenia; Spasojevic, Maria; Shprits, Yuri

    Particle populations in the inner magnetosphere can change by orders of magnitude on very short time scales. For the last decade observations and theoretical computations showed that resonant interaction of electrons with various plasma waves plays an important role in acceleration and loss mechanisms. Using data from the CRRES plasma wave experiment, we develop quadratic fits to the mean of the wave amplitude squared for plasmaspheric hiss as a function of geomagnetic activity (Kp) and magnetic latitude (lambda) for the dayside (6pitch-angle diffusion coefficients of energetic and relativistic electrons. We take into account the obliqueness of hiss waves and increase of plasmaspheric density with increasing magnetic latitude. The lifetimes of electrons are then calculated from the diffusion coefficients. The obtained lifetimes are parameterized as a function of energy, Kp-index, L-shell and can be used in 2D/3D/4D convection and particle tracing codes.

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

    Energy Technology Data Exchange (ETDEWEB)

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

    1997-10-01

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

  16. Inelastic plasmon and inter-band electron-scattering potentials for Si from dielectric matrix calculations

    International Nuclear Information System (INIS)

    Josefsson, T.W.; Smith, A.E.

    1994-01-01

    Inelastic scattering of electrons in a crystalline environment may be represented by a complex non-hermitian potential. Completed generalised expressions for this inelastic electron scattering potential matrix, including virtual inelastic scattering, are derived for outer-shell electron and plasmon excitations. The relationship between these expressions and the general anisotropic dielectric response matrix of the solid is discussed. These generalised expressions necessarily include the off-diagonal terms representing effects due to departure from translational invariance in the interaction. Results are presented for the diagonal back structure dependent inelastic and virtual inelastic scattering potentials for Si, from a calculation of the inverse dielectric matrix in the random phase approximation. Good agreement is found with experiment as a function of incident energies from 10 eV to 100 keV. Anisotropy effects and hence the interaction de localisation represented by the off-diagonal scattering potential terms, are found to be significant below 1 keV. 38 refs., 2 figs

  17. Calculating the electron temperature in the lightning channel by continuous spectrum

    Science.gov (United States)

    Xiangcheng, DONG; Jianhong, CHEN; Xiufang, WEI; Ping, YUAN

    2017-12-01

    Based on the theory of plasma continuous radiation, the relationship between the emission intensity of bremsstrahlung and recombination radiation and the plasma electron temperature is obtained. During the development process of a return stroke of ground flash, the intensity of continuous radiation spectrum is separated on the basis of the spectrums with obviously different luminous intensity at two moments. The electron temperature of the lightning discharge channel is obtained through the curve fitting of the continuous spectrum intensity. It is found that electron temperature increases with the increase of wavelength and begins to reduce after the peak. The peak temperature of the two spectra is close to 25 000 K. To be compared with the result of discrete spectrum, the electron temperature is fitted by the O I line and N II line of the spectrum respectively. The comparison shows that the high temperature value is in good agreement with the temperature of the lightning core current channel obtained from the ion line information, and the low temperature at the high band closes to the calculation result of the atomic line, at a low band is lower than the calculation of the atomic line, which reflects the temperature of the luminous channel of the outer corona.

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

    Science.gov (United States)

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

    1983-01-01

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

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

    International Nuclear Information System (INIS)

    Hao Xianfeng; Wu Zhijian; Xu Yuanhui; Zhou Defeng; Liu Xiaojuan; Meng Jian

    2007-01-01

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB 2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB 2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation

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

    Energy Technology Data Exchange (ETDEWEB)

    Hao Xianfeng [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Wu Zhijian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Xu Yuanhui [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Zhou Defeng [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Liu Xiaojuan [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2007-05-16

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB{sub 2} (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB{sub 2} might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

  1. Calculations of electron fluence correction factors using the Monte Carlo code PENELOPE

    International Nuclear Information System (INIS)

    Siegbahn, E A; Nilsson, B; Fernandez-Varea, J M; Andreo, P

    2003-01-01

    In electron-beam dosimetry, plastic phantom materials may be used instead of water for the determination of absorbed dose to water. A correction factor φ water plastic is then needed for converting the electron fluence in the plastic phantom to the fluence at an equivalent depth in water. The recommended values for this factor given by AAPM TG-25 (1991 Med. Phys. 18 73-109) and the IAEA protocols TRS-381 (1997) and TRS-398 (2000) disagree, in particular at large depths. Calculations of the electron fluence have been done, using the Monte Carlo code PENELOPE, in semi-infinite phantoms of water and common plastic materials (PMMA, clear polystyrene, A-150, polyethylene, Plastic water TM and Solid water TM (WT1)). The simulations have been carried out for monoenergetic electron beams of 6, 10 and 20 MeV, as well as for a realistic clinical beam. The simulated fluence correction factors differ from the values in the AAPM and IAEA recommendations by up to 2%, and are in better agreement with factors obtained by Ding et al (1997 Med. Phys. 24 161-76) using EGS4. Our Monte Carlo calculations are also in good accordance with φ water plastic values measured by using an almost perturbation-free ion chamber. The important interdependence between depth- and fluence-scaling corrections for plastic phantoms is discussed. Discrepancies between the measured and the recommended values of φ water plastic may then be explained considering the different depth-scaling rules used

  2. A parallel orbital-updating based plane-wave basis method for electronic structure calculations

    International Nuclear Information System (INIS)

    Pan, Yan; Dai, Xiaoying; Gironcoli, Stefano de; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

    2017-01-01

    Highlights: • Propose three parallel orbital-updating based plane-wave basis methods for electronic structure calculations. • These new methods can avoid the generating of large scale eigenvalue problems and then reduce the computational cost. • These new methods allow for two-level parallelization which is particularly interesting for large scale parallelization. • Numerical experiments show that these new methods are reliable and efficient for large scale calculations on modern supercomputers. - Abstract: Motivated by the recently proposed parallel orbital-updating approach in real space method , we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

  3. Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations

    Science.gov (United States)

    Gulvi, Nitin R.; Patel, Priyanka; Badani, Purav M.

    2018-04-01

    Pathway for dissociation of multihalogenated alkyls is observed to be competitive between molecular and atomic elimination products. Factors such as molecular structure, temperature and pressure are known to influence the same. Hence present work is focussed to explore mechanism and kinetics of atomic (Br) and molecular (HBr and Br2) elimination upon pyrolysis of 1,1- and 1,2-ethyl dibromide (EDB). For this purpose, electronic structure calculations were performed at DFT and CCSD(T) level of theory. In addition to concerted mechanism, an alternate energetically efficient isomerisation pathway has been exploited for molecular elimination. Energy calculations are further complimented by detailed kinetic investigation, over wide range of temperature and pressure, using suitable models like Canonical Transition State Theory, Statistical Adiabatic Channel Model and Troe's formalism. Our calculations suggest high branching ratio for dehydrohalogentation reaction, from both isomers of EDB. Fall off curve depicts good agreement between theoretically estimated and experimentally reported values.

  4. H TO Zn IONIZATION EQUILIBRIUM FOR THE NON-MAXWELLIAN ELECTRON κ-DISTRIBUTIONS: UPDATED CALCULATIONS

    International Nuclear Information System (INIS)

    Dzifčáková, E.; Dudík, J.

    2013-01-01

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

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

    International Nuclear Information System (INIS)

    Yang Hailiang; Qiu Aici; Zhang Jiasheng; Huang Jianjun; Sun Jianfeng

    2002-01-01

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

  6. Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties

    International Nuclear Information System (INIS)

    Dacal, Luis C O; Cantarero, A

    2014-01-01

    Most III–V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different electronic band gap when compared with that grown in the zinc-blende phase. The electronic gap of wurtzite InAs at the Γ–point of the Brillouin zone (E 0 gap) has been recently measured, E 0 =0.46 eV at low temperature. The electronic gap at the A–point of the Brillouin zone (equivalent to the L–point in the zinc-blende structure, E 1 ) has also been obtained recently based on a resonant Raman scattering experiment. In this work, we calculate the band structure of InAs in the zinc-blende and wurtzite phases, using the full potential linearized augmented plane wave method, including spin-orbit interaction. The electronic band gap has been improved through the modified Becke–Johnson exchange-correlation potential. Both the E 0 and E 1 gaps agree very well with the experiment. From the calculations, a crystal field splitting of 0.122 eV and a spin-orbit splitting of 0.312 eV (the experimental value in zinc-blende InAs is 0.4 eV) has been obtained. Finally, we calculate the dielectric function of InAs in both the zinc-blende and wurtzite phases and a comparative discussion is given. (paper)

  7. Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties

    Science.gov (United States)

    Dacal, Luis C. O.; Cantarero, A.

    2014-03-01

    Most III-V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different electronic band gap when compared with that grown in the zinc-blende phase. The electronic gap of wurtzite InAs at the \\Gamma -point of the Brillouin zone ({{E}_{0}} gap) has been recently measured, {{E}_{0}}=0.46 eV at low temperature. The electronic gap at the A-point of the Brillouin zone (equivalent to the L-point in the zinc-blende structure, {{E}_{1}}) has also been obtained recently based on a resonant Raman scattering experiment. In this work, we calculate the band structure of InAs in the zinc-blende and wurtzite phases, using the full potential linearized augmented plane wave method, including spin-orbit interaction. The electronic band gap has been improved through the modified Becke-Johnson exchange-correlation potential. Both the {{E}_{0}} and {{E}_{1}} gaps agree very well with the experiment. From the calculations, a crystal field splitting of 0.122 eV and a spin-orbit splitting of 0.312 eV (the experimental value in zinc-blende InAs is 0.4 eV) has been obtained. Finally, we calculate the dielectric function of InAs in both the zinc-blende and wurtzite phases and a comparative discussion is given.

  8. Angular momentum branching ratios for electron-induced ionization: Atomic and model calculations

    International Nuclear Information System (INIS)

    Mehl, M.J.; Einstein, T.L.

    1987-01-01

    We present calculations of the matrix elements for electron-induced ionization of core electrons of atoms. We use both self-consistent atomic potentials for accuracy and model potentials to gain physical insight. We pay particular attention to the angular momentum distribution of the two final-state electrons, especially when one of them lies near what would be the Fermi energy in a solid (i.e., as in an absorption fine-structure experiment). For nodeless core wave functions, in the dominant channel both final-state electrons have angular momentum one greater than that of the initial core state. For sufficiently deeply bound states, this first approximate selection rule holds until the incident electron energy exceeds the ionization threshold by at least 500 eV, i.e., over the experimentally relevant range. It is also possible to determine the angular momentum distribution of the final-state electron. The EXAFS-like electron tends to have angular momentum one greater than that of the initial core state, even in some cases where the first approximate selection rule does not hold. (EXAFS is extended x-ray-absorption fine structure.) The strongest trend is that the dipole component in a partial-wave expansion of the Coulomb interaction dominates the matrix element. In these studies, careful treatment of not just the core state but also the unbound states is crucial; we show that the conventional orthogonalized plane-wave approximation is inadequate, giving incorrect ordering of the channels. For model potentials with an adjustable screening length, low-lying bound resonances are found to play an important role

  9. Hexameric oligomerization of mitochondrial peroxiredoxin PrxIIF and formation of an ultrahigh affinity complex with its electron donor thioredoxin Trx-o.

    Science.gov (United States)

    Barranco-Medina, Sergio; Krell, Tino; Bernier-Villamor, Laura; Sevilla, Francisca; Lázaro, Juan-José; Dietz, Karl-Josef

    2008-01-01

    Mitochondria from plants, yeast, and animals each contain at least one peroxiredoxin (Prx) that is involved in peroxide detoxification and redox signalling. The supramolecular dynamics of atypical type II Prx targeted to the mitochondrion was addressed in pea. Microcalorimetric (ITC) titrations identified an extremely high-affinity binding between the mitochondrial PsPrxIIF and Trx-o with a K(D) of 126+/-14 pM. Binding was driven by a favourable enthalpy change (DeltaH= -60.6 kcal mol(-1)) which was counterbalanced by unfavourable entropy changes (TDeltaS= -47.1 kcal mol(-1)). This is consistent with the occurrence of large conformational changes during binding which was abolished upon site-directed mutaganesis of the catalytic C59S and C84S. The redox-dependent interaction was confirmed by gel filtration of mitochondrial extracts and co-immunoprecipitation from extracts. The heterocomplex of PsPrxIIF and Trx-o reduced peroxide substrates more efficiently than free PsPrxIIF suggesting that Trx-o serves as an efficient and specific electron donor to PsPrxIIF in vivo. Other Trx-s tested by ITC analysis failed to interact with PsPrxIIF indicating a specific recognition of PsPrxIIF by Trx-o. PsPrxIIF exists primarily as a dimer or a hexamer depending on the redox state. In addition to the well-characterized oligomerization of classical 2-Cys Prx the results also show that atypical Prx undergo large structural reorganization with implications for protein-protein interaction and function.

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

    DEFF Research Database (Denmark)

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

    1986-01-01

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

  11. Calculation of energy and angular distributions of the bremsstrahlung of 10 MeV electrons bombarding a thick tungsten target

    International Nuclear Information System (INIS)

    Tsovbun, V.I.

    1977-01-01

    Computer calculations have been performed to extend the data available on energy and angular distribution of the 10 MeV electron bremsrahlung into a higher angle region. The ETRAN-16D program developed by R.G.Berger for calculation of electron-photon cascades passing through matter using computers IBM-360 and UNIVAC-1108 was modified to operate with the CDC-6500 computer. A brief summary of the program is provided. An angular distribution of the bremsstrahlung dose absorbed in the air has been also calculated. The results extended into the 90-180 deg region can be used to calculate the biological shield of electron accelerators

  12. An analytical procedure to evaluate electronic integrals for molecular quantum mechanical calculations

    International Nuclear Information System (INIS)

    Mundim, Kleber C.

    2004-01-01

    Full text: We propose an alternative methodology for the calculation of electronic integrals, through an analytical function based on the generalized Gaussian function (q Gaussian), where a single q Gaussian replaces the usual linear combination of Gaussian functions for different basis set. Moreover, the integrals become analytical functions of the interatomic distances. Therefore, when estimating certain quantities such as molecular energy, g Gaussian avoid new calculations of the integrals: they are simply another value of the corresponding function. The procedure proposed here is particularly advantageous, when compared with the usual one, because it reduces drastically the number of two-electronic integrals used in the construction of the Fock matrix, enabling the use of the quantum mechanics in the description of macro-molecular systems. This advantage increases when the size of the molecular systems become larger and more complex. While in the usual approach CPU time increases with n4, in the one proposed here the CPU time scales linearly with n. This catastrophic dependence of the rank the Hamiltonian or Fock matrix with n4 two-electron integrals is a severe bottleneck for petaFLOPS computing time. Its is important to emphasize that this methodology is equally applicable to systems of any sizes, including biomolecules, solid materials and solutions, within the HF, post-HF and DFT theories. (author)

  13. Tensor decomposition in electronic structure calculations on 3D Cartesian grids

    International Nuclear Information System (INIS)

    Khoromskij, B.N.; Khoromskaia, V.; Chinnamsetty, S.R.; Flad, H.-J.

    2009-01-01

    In this paper, we investigate a novel approach based on the combination of Tucker-type and canonical tensor decomposition techniques for the efficient numerical approximation of functions and operators in electronic structure calculations. In particular, we study applicability of tensor approximations for the numerical solution of Hartree-Fock and Kohn-Sham equations on 3D Cartesian grids. We show that the orthogonal Tucker-type tensor approximation of electron density and Hartree potential of simple molecules leads to low tensor rank representations. This enables an efficient tensor-product convolution scheme for the computation of the Hartree potential using a collocation-type approximation via piecewise constant basis functions on a uniform nxnxn grid. Combined with the Richardson extrapolation, our approach exhibits O(h 3 ) convergence in the grid-size h=O(n -1 ). Moreover, this requires O(3rn+r 3 ) storage, where r denotes the Tucker rank of the electron density with r=O(logn), almost uniformly in n. For example, calculations of the Coulomb matrix and the Hartree-Fock energy for the CH 4 molecule, with a pseudopotential on the C atom, achieved accuracies of the order of 10 -6 hartree with a grid-size n of several hundreds. Since the tensor-product convolution in 3D is performed via 1D convolution transforms, our scheme markedly outperforms the 3D-FFT in both the computing time and storage requirements.

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

    Science.gov (United States)

    Duclous, R; Dubroca, B; Frank, M

    2010-07-07

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

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

    Science.gov (United States)

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

    2010-07-01

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

  16. Proton affinity of diastereoisomers of modified prolines using the kinetic method and density functional theory calculations: role of the cis/trans substituent on the endo/exo ring conformation.

    Science.gov (United States)

    Mezzache, S; Pepe, C; Karoyan, P; Fournier, F; Tabet, J-C

    2005-01-01

    The proton affinity (PA) of cis/trans-3-prolinoleucines and cis/trans-3-prolinoglutamic acids have been studied by the kinetic method and density functional theory (DFT) calculations. Several conformations of the neutral and the protonated modified prolines, in particular the endo and exo ring conformations, were analyzed with respect to their contribution to the PA values. When the substituent is an alkyl, both the diastereoisomers have the same PA value. However, the PA values for the diastereoisomers are different when the substituted chain contains functional groups (e.g. a carboxyl group). This variation in PA values could be attributed to the existence of intramolecular hydrogen bonds. Copyright (c) 2005 John Wiley & Sons, Ltd.

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

    International Nuclear Information System (INIS)

    Mohri, T.

    1982-11-01

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

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

    Directory of Open Access Journals (Sweden)

    Kiyoyuki Terakura

    2012-08-01

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

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

    International Nuclear Information System (INIS)

    Kocher, D.C.

    1978-01-01

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

  20. Structural, electronic and elastic properties of potassium hexatitanate crystal from first-principles calculations

    International Nuclear Information System (INIS)

    Hua Manyu; Li Yimin; Long Chunguang; Li Xia

    2012-01-01

    The structural, electronic and elastic properties of potassium hexatitanate (K 2 Ti 6 O 13 ) whisker were investigated using first-principles calculations. The calculated cell parameters of K 2 Ti 6 O 13 including lattice constants and atomic positions are in good agreement with the experimental data. The obtained formation enthalpy (-61.1535 eV/atom) and cohesive energy (-137.4502 eV/atom) are both negative, showing its high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is a wide-band semiconductor. Within K 2 Ti 6 O 13 crystal, the Ti---O bonding interactions are stronger than that of K---O, while no apparent K---Ti bonding interactions can be observed. The structural stability of K 2 Ti 6 O 13 was closely associated with the covalent bond interactions between Ti (d) and O (p) orbits. Further calculations on elastic properties show that K 2 Ti 6 O 13 is a high stiffness and brittle material with small anisotropy in shear and compression.

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

    International Nuclear Information System (INIS)

    Barbuti, A.; Gil, C.; Pastor, P.; Spuig, P.; Vincent, B.; Volpe, D.

    2013-06-01

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

  2. First-principles calculation on electronic properties of zinc oxide by zinc–air system

    Directory of Open Access Journals (Sweden)

    Ahmad Azmin Mohamad

    2017-07-01

    Full Text Available First-principles calculations are performed to study the electronic properties of zinc oxide (ZnO formed on an anode after discharging a Zn–air system. Prior to calculation, the ZnO is characterised by X-ray diffraction using Rietveld refinement. Diffracted patterns proved the formation of single phase ZnO, while Rietveld analysis shows that the ZnO has a hexagonal wurtzite structure with lattice parameters, a = 3.244 and c = 5.199 Å. Geometry optimisation of the hexagonal wurtzite structure of the ZnO is performed using various exchange–correlation energy functionals. The local density approximation functional method is used to explain the structure, electronic band structure and density of state properties of hexagonal ZnO. The calculated energy band gap was 0.75 eV while the density of states reveals that the O 2p (the top valence band and Zn 4s (the bottom conduction band states domination.

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

    International Nuclear Information System (INIS)

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

    2015-01-01

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

  4. Oblique incidence of electron beams - comparisons between calculated and measured dose distributions

    International Nuclear Information System (INIS)

    Karcher, J.; Paulsen, F.; Christ, G.

    2005-01-01

    Clinical applications of high-energy electron beams, for example for the irradiation of internal mammary lymph nodes, can lead to oblique incidence of the beams. It is well known that oblique incidence of electron beams can alter the depth dose distribution as well as the specific dose per monitor unit. The dose per monitor unit is the absorbed dose in a point of interest of a beam, which is reached with a specific dose monitor value (DIN 6814-8[5]). Dose distribution and dose per monitor unit at oblique incidence were measured with a small-volume thimble chamber in a water phantom, and compared to both normal incidence and calculations of the Helax TMS 6.1 treatment planning system. At 4 MeV and 60 degrees, the maximum measured dose per monitor unit at oblique incidence was decreased up to 11%, whereas at 18MeV and 60 degrees this was increased up to 15% compared to normal incidence. Comparisons of measured and calculated dose distributions showed that the predicted dose at shallow depths is usually higher than the measured one, whereas it is smaller at depths beyond the depth of maximum dose. On the basis of the results of these comparisons, normalization depths and correction factors for the dose monitor value were suggested to correct the calculations of the dose per monitor unit. (orig.)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2012-07-15

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

  6. Final Aperture Superposition Technique applied to fast calculation of electron output factors and depth dose curves

    International Nuclear Information System (INIS)

    Faddegon, B.A.; Villarreal-Barajas, J.E.

    2005-01-01

    The Final Aperture Superposition Technique (FAST) is described and applied to accurate, near instantaneous calculation of the relative output factor (ROF) and central axis percentage depth dose curve (PDD) for clinical electron beams used in radiotherapy. FAST is based on precalculation of dose at select points for the two extreme situations of a fully open final aperture and a final aperture with no opening (fully shielded). This technique is different than conventional superposition of dose deposition kernels: The precalculated dose is differential in position of the electron or photon at the downstream surface of the insert. The calculation for a particular aperture (x-ray jaws or MLC, insert in electron applicator) is done with superposition of the precalculated dose data, using the open field data over the open part of the aperture and the fully shielded data over the remainder. The calculation takes explicit account of all interactions in the shielded region of the aperture except the collimator effect: Particles that pass from the open part into the shielded part, or visa versa. For the clinical demonstration, FAST was compared to full Monte Carlo simulation of 10x10,2.5x2.5, and 2x8 cm 2 inserts. Dose was calculated to 0.5% precision in 0.4x0.4x0.2 cm 3 voxels, spaced at 0.2 cm depth intervals along the central axis, using detailed Monte Carlo simulation of the treatment head of a commercial linear accelerator for six different electron beams with energies of 6-21 MeV. Each simulation took several hours on a personal computer with a 1.7 Mhz processor. The calculation for the individual inserts, done with superposition, was completed in under a second on the same PC. Since simulations for the pre calculation are only performed once, higher precision and resolution can be obtained without increasing the calculation time for individual inserts. Fully shielded contributions were largest for small fields and high beam energy, at the surface, reaching a maximum

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

    KAUST Repository

    Yang, Hua

    2012-01-01

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

  8. Absolute Hydration Free Energy of Proton from First Principles Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Zhan, Chang-Guo; Dixon, David A.

    2001-01-01

    The absolute hydration free energy of the proton, DGhyd298(H+), is one of the fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains unknown despite extensive experimental and computational efforts. We report a first-principles determination of DGhyd298(H+) by using the latest developments in electronic structure theory and massively parallel computers. DGhyd298(H+) is accurately predicted to be -262.4 kcal/mol based on high-level, first-principles solvation-included electronic structure calculations. The absolute hydration free energies of other cations can be obtained by using appropriate available thermodynamic data in combination with this value. The high accuracy of the predicted absolute hydration free energy of proton is confirmed by applying the same protocol to predict DGhyd298(Li+)

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

    DEFF Research Database (Denmark)

    Lühr, Armin Christian; Saenz, Alejandro

    2010-01-01

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

  10. Analytic and numerical calculations of quantum synchrotron spectra from relativistic electron distributions

    International Nuclear Information System (INIS)

    Brainerd, J.J.; Petrosian, V.

    1987-01-01

    Calculations are performed numerically and analytically of synchrotron spectra for thermal and power-law electron distributions using the single-particle synchrotron power spectrum derived from quantum electrodynamics. It is found that the photon energy at which quantum effects appear is proportional to temperature and independent of field strength for thermal spectra; quantum effects introduce an exponential roll-off away from the classical spectra. For power law spectra, the photon energy at which quantum effects appear is inversely proportional to the magnetic field strength; quantum effects produce a steeper power law than is found classically. The results are compared with spectra derived from the classical power spectrum with an energy cutoff ensuring conservation of energy. It is found that an energy cutoff is generally an inadequate approximation of quantum effects for low photon energies and for thermal spectra, but gives reasonable results for high-energy emission from power-law electron distributions. 17 references

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

    Science.gov (United States)

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

    2016-07-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Suvam; Naghma, Rahla; Kaur, Jaspreet; Antony, Bobby, E-mail: bka.ism@gmail.com [Atomic and Molecular Physics Lab, Department of Applied Physics, Indian School of Mines, Dhanbad (India)

    2016-07-21

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

  13. Calculation of the differential cross sections of excitation and ionization of a helium atom by electrons

    International Nuclear Information System (INIS)

    Demkin, V.P.; Pecheritsyn, A.A.

    1995-01-01

    Equations for the amplitudes and differential cross sections of electronic excitation and ionization of a helium atom are derived in the approximation of a open-quotes frozenclose quotes ion core. The wave functions of the discrete states are chosen in the form of generalized hydrogenlike orbitals. The radial wave functions of the continuous spectrum are determined by solving the equation of motion numerically. The differential excitation cross sections of excitation of the 2p, 3p, and 4p levels and ionization of a helium atom by electrons are calculated in the energy range up to 50 eV. Estimates are obtained for the nonorthogonal wave functions in the amplitudes of the excitation and ionization processes. It is shown that the given method is more compatible with experiment than the Born method

  14. Calculation of electron spectra of stoichiometric and nitrogen-deficient zirconium nitrides

    International Nuclear Information System (INIS)

    Ivashchenko, V.I.; Lisenko, A.A.; Zhurakovskij, E.A.; Bekenev, V.L.

    1984-01-01

    English structure using the method of associated plane waves - linear combinations of atom orbitals - coherent potential (APW-LCAO-CP) are given. The calculation results for ZrN electron spectrum indicate availability of a Zr-N binding and a Zr-N antibonding bands. The Fermi level lies in the antibonding metal band. While deffecting from the stoichiometric content the Fermi level simultaneously with filling the metal band shifts towards the Variation of the main kinetic parameters with increasing defectiveness in nitrogen is explained by increasing the number of antibonding collectivized electrons. Application of the combined method of APW-LCAO-CP gives a rather realistic picture of interatomic interaction in ZrNsub(x)

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

    Institute of Scientific and Technical Information of China (English)

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

    2007-01-01

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

  16. Calculated electronic structure of chromium surfaces and chromium monolayers on iron

    International Nuclear Information System (INIS)

    Victora, R.H.; Falicov, L.M.

    1985-01-01

    A self-consistent calculation of the magnetic and electronic properties of the chromium (100) and (110) surfaces and of a chromium monolayer on the (100) and (110) iron surfaces is presented. It is found that (i) the (100) chromium surface is ferromagnetic with a greatly enhanced spin polarization (3.00 electrons); (ii) a substantial enhancement of the spin imbalance exists several (>5) layers into the bulk; (iii) the (110) chromium surface is antiferromagnetic with a large (2.31) spin imbalance; (iv) the (100) chromium monolayer on ferromagnetic iron is ferromagnetic, with a huge spin imbalance (3.63), and aligned antiferromagnetically with respect to the bulk iron; (v) the (110) chromium monolayer on ferromagnetic iron is also ferromagnetic, with a spin imbalance of 2.25 and antiferromagnetically aligned to the iron. The spin imbalance of chromium on iron (100) is possibly the largest of any transition-metal system

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

    Directory of Open Access Journals (Sweden)

    A A Shokri

    2013-10-01

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

  18. Calculation of current-voltage characteristics of electron-capture detectors

    International Nuclear Information System (INIS)

    Hinneburg, D.; Grosse, H.J.; Leonhardt, J.; Popp, P.

    1983-01-01

    Starting from the law of conservation of charge a stationary one-dimensional non-linear differential equation system is derived, which is applied to the direct-current mode of an electron-capture detector with parallel electrode plates. The theory takes into account space-charge, recombination, and inhomogeneous ionization and it deals with three kinds of charge carriers with different mobilities (positive and negative ions, electrons). Terms due to diffusion and gas-flow losses are excluded. The equations so constructed were programmed to get a means of calculating the charge and field distributions and the current-voltage characteristics as functions of various parameters of the detectors, the attaching gas and the ionization. For two cases the results are given. (author)

  19. Krylov subspace method for evaluating the self-energy matrices in electron transport calculations

    DEFF Research Database (Denmark)

    Sørensen, Hans Henrik Brandenborg; Hansen, Per Christian; Petersen, D. E.

    2008-01-01

    We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...... calculations. Numerical tests within a density functional theory framework are provided to validate the accuracy and robustness of the proposed method, which in most cases is an order of magnitude faster than conventional methods.......We present a Krylov subspace method for evaluating the self-energy matrices used in the Green's function formulation of electron transport in nanoscale devices. A procedure based on the Arnoldi method is employed to obtain solutions of the quadratic eigenvalue problem associated with the infinite...

  20. A new calculational method to assess the therapeutic potential of Auger electron emission

    International Nuclear Information System (INIS)

    Humm, J.L.; Charlton, D.E.

    1989-01-01

    This paper discusses a new computer code to estimate the efficacy of Auger electron sources in cancer therapy. Auger electron emission accompanies the decay of many radionuclides already commonly used in nuclear medicine, for example; 99m Tc and 201 Tl. The range of these electrons is in general sub-cellular, therefore, the toxicity of the source depends on the site of decay relative to the genetic material of the cell. Electron track structure methods have been used which enable the study of energy deposition from Auger sources down to the Angstrom level. A figure for the minimum energy required per single strand break is obtained by fitting our energy deposition calculations for 125 I decays in a model of the DNA to experimental data on break lengths from 125 I labeled plasmid fragments. This method is used to investigate the efficiency of double strand break production by other Auger sources which have potential value for therapy. The high RBE of Auger sources depends critically on the distance between the source and target material. The application of Auger emitters for therapy may necessitate a carrier molecule that can append the source to the DNA. Many DNA localizing agents are known in the field of chemotherapy, some of which could be carrier molecules for Auger sources; the halogenated thymidine precursors are under scrutiny in this field. The activation of Auger cascades in situ by high energy, collimated X ray and neutron beams is also assessed

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

    International Nuclear Information System (INIS)

    Dorado, B.

    2010-09-01

    Uranium dioxide UO 2 is the standard nuclear fuel used in pressurized water reactors. During in-reactor operation, the fission of uranium atoms yields a wide variety of fission products (FP) which create numerous point defects while slowing down in the material. Point defects and FP govern in turn the evolution of the fuel physical properties under irradiation. In this study, we use electronic structure calculations in order to better understand the fuel behavior under irradiation. In particular, we investigate point defect behavior, as well as the stability of three volatile FP: iodine, krypton and xenon. In order to take into account the strong correlations of uranium 5f electrons in UO 2 , we use the DFT+U approximation, based on the density functional theory. This approximation, however, creates numerous metastable states which trap the system and induce discrepancies in the results reported in the literature. To solve this issue and to ensure the ground state is systematically approached as much as possible, we use a method based on electronic occupancy control of the correlated orbitals. We show that the DFT+U approximation, when used with electronic occupancy control, can describe accurately point defect and fission product behavior in UO 2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

  2. Can free energy calculations be fast and accurate at the same time? Binding of low-affinity, non-peptide inhibitors to the SH2 domain of the src protein

    Science.gov (United States)

    Chipot, Christophe; Rozanska, Xavier; Dixit, Surjit B.

    2005-11-01

    The usefulness of free-energy calculations in non-academic environments, in general, and in the pharmaceutical industry, in particular, is a long-time debated issue, often considered from the angle of cost/performance criteria. In the context of the rational drug design of low-affinity, non-peptide inhibitors to the SH2 domain of the pp60src tyrosine kinase, the continuing difficulties encountered in an attempt to obtain accurate free-energy estimates are addressed. free-energy calculations can provide a convincing answer, assuming that two key-requirements are fulfilled: (i) thorough sampling of the configurational space is necessary to minimize the statistical error, hence raising the question: to which extent can we sacrifice the computational effort, yet without jeopardizing the precision of the free-energy calculation? (ii) the sensitivity of binding free-energies to the parameters utilized imposes an appropriate parametrization of the potential energy function, especially for non-peptide molecules that are usually poorly described by multipurpose macromolecular force fields. Employing the free-energy perturbation method, accurate ranking, within ±0.7 kcal/mol, is obtained in the case of four non-peptide mimes of a sequence recognized by the pp60src SH2 domain.

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

    International Nuclear Information System (INIS)

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

    2016-01-01

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S_2 state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S_0 state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T_1 state have been proposed for these phototranspositions.

  4. Monte Carlo method for calculating the radiation skyshine produced by electron accelerators

    Energy Technology Data Exchange (ETDEWEB)

    Kong Chaocheng [Department of Engineering Physics, Tsinghua University Beijing 100084 (China)]. E-mail: kongchaocheng@tsinghua.org.cn; Li Quanfeng [Department of Engineering Physics, Tsinghua University Beijing 100084 (China); Chen Huaibi [Department of Engineering Physics, Tsinghua University Beijing 100084 (China); Du Taibin [Department of Engineering Physics, Tsinghua University Beijing 100084 (China); Cheng Cheng [Department of Engineering Physics, Tsinghua University Beijing 100084 (China); Tang Chuanxiang [Department of Engineering Physics, Tsinghua University Beijing 100084 (China); Zhu Li [Laboratory of Radiation and Environmental Protection, Tsinghua University, Beijing 100084 (China); Zhang Hui [Laboratory of Radiation and Environmental Protection, Tsinghua University, Beijing 100084 (China); Pei Zhigang [Laboratory of Radiation and Environmental Protection, Tsinghua University, Beijing 100084 (China); Ming Shenjin [Laboratory of Radiation and Environmental Protection, Tsinghua University, Beijing 100084 (China)

    2005-06-01

    Using the MCNP4C Monte Carlo code, the X-ray skyshine produced by 9 MeV, 15 MeV and 21 MeV electron linear accelerators were calculated respectively with a new two-step method combined with the split and roulette variance reduction technique. Results of the Monte Carlo simulation, the empirical formulas used for skyshine calculation and the dose measurements were analyzed and compared. In conclusion, the skyshine dose measurements agreed reasonably with the results computed by the Monte Carlo method, but deviated from computational results given by empirical formulas. The effect on skyshine dose caused by different structures of accelerator head is also discussed in this paper.

  5. Dirac R-matrix calculations of electron-impact excitation of neon-like krypton

    Energy Technology Data Exchange (ETDEWEB)

    Griffin, D C; Ballance, C P [Department of Physics, Rollins College, Winter Park, FL 32789 (United States); Mitnik, D M [Instituto de Astronomia y Fisica del Espacio, and Departamento de Fisica, Universidad de Buenos Aires (Argentina); Berengut, J C [School of Physics, University of New South Wales, Sydney 2052 (Australia)

    2008-11-14

    We have employed the Dirac R-matrix method to determine electron-impact excitation cross sections and effective collision strengths in Ne-like Kr{sup 26+}. Both the configuration-interaction expansion of the target and the close-coupling expansion employed in the scattering calculation included 139 levels up through n = 5. Many of the cross sections are found to exhibit very strong resonances, yet the effects of radiation damping on the resonance contributions are relatively small. Using these collisional data along with multi-configuration Dirac-Fock radiative rates, we have performed collisional-radiative modeling calculations to determine line-intensity ratios for various radiative transitions that have been employed for diagnostics of other Ne-like ions.

  6. Equation-of-motion coupled cluster method for high spin double electron attachment calculations

    Energy Technology Data Exchange (ETDEWEB)

    Musiał, Monika, E-mail: musial@ich.us.edu.pl; Lupa, Łukasz; Kucharski, Stanisław A. [Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice (Poland)

    2014-03-21

    The new formulation of the equation-of-motion (EOM) coupled cluster (CC) approach applicable to the calculations of the double electron attachment (DEA) states for the high spin components is proposed. The new EOM equations are derived for the high spin triplet and quintet states. In both cases the new equations are easier to solve but the substantial simplification is observed in the case of quintets. Out of 21 diagrammatic terms contributing to the standard DEA-EOM-CCSDT equations for the R{sub 2} and R{sub 3} amplitudes only four terms survive contributing to the R{sub 3} part. The implemented method has been applied to the calculations of the excited states (singlets, triplets, and quintets) energies of the carbon and silicon atoms and potential energy curves for selected states of the Na{sub 2} (triplets) and B{sub 2} (quintets) molecules.

  7. Practical considerations in the calculation of orientation distribution functions from electron back-scattered diffraction patterns

    International Nuclear Information System (INIS)

    Bowen, A.W.

    1994-01-01

    Using model data sets for the Brass orientation, the importance of scatter width, angular accuracy and grain size and volume fraction on the sensitivity of the calculated Orientation Distribution Functions have been determined in order to highlight some of the practical considerations needed in the processing of experimental data from individual grain orientation measurements determined by the Electron Back-Scattered Diffraction technique. It is suggested that the most appropriate scatter width can be calculated from the maximum function height versus scatter width curve in order to accommodate variations in texture sharpness. The sensitivity of the ODF to careful sample preparation, mounting and pattern analysis, in order to keep errors in angular accuracy to 1 or less is demonstrated, as is the imperative need to correct for the size of grains, and their volume fractions. (orig.)

  8. An economic prediction of the finer resolution level wavelet coefficients in electronic structure calculations.

    Science.gov (United States)

    Nagy, Szilvia; Pipek, János

    2015-12-21

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

  9. Investigation of metal/carbon-related materials for fuel cell applications by electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Ki-jeong [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of)]. E-mail: kong@krict.re.kr; Choi, Youngmin [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of); Ryu, Beyong-Hwan [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of); Lee, Jeong-O [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of); Chang, Hyunju [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of)

    2006-07-15

    The potential of carbon-related materials, such as carbon nanotubes (CNTs) and graphite nanofibers (GNFs), supported metal catalysts as an electrode for fuel cell application was investigated using the first-principle electronic structure calculations. The stable binding geometries and energies of metal catalysts are determined on the CNT surface and the GNF edge. The catalyst metal is more tightly bound to the GNF edge than to the CNT surface because of the existence of active dangling bonds of edge carbon atoms. The diffusion barrier of metal atoms on the surface and edge is also obtained. From our calculation results, we have found that high dispersity is achievable for GNF due to high barrier against the diffusion of metal atoms, while CNT appears less suitable. The GNF with a large edge-to-wall ratio is more suitable for the high-performance electrode than perfect crystalline graphite or CNT.

  10. Investigation of metal/carbon-related materials for fuel cell applications by electronic structure calculations

    International Nuclear Information System (INIS)

    Kong, Ki-jeong; Choi, Youngmin; Ryu, Beyong-Hwan; Lee, Jeong-O; Chang, Hyunju

    2006-01-01

    The potential of carbon-related materials, such as carbon nanotubes (CNTs) and graphite nanofibers (GNFs), supported metal catalysts as an electrode for fuel cell application was investigated using the first-principle electronic structure calculations. The stable binding geometries and energies of metal catalysts are determined on the CNT surface and the GNF edge. The catalyst metal is more tightly bound to the GNF edge than to the CNT surface because of the existence of active dangling bonds of edge carbon atoms. The diffusion barrier of metal atoms on the surface and edge is also obtained. From our calculation results, we have found that high dispersity is achievable for GNF due to high barrier against the diffusion of metal atoms, while CNT appears less suitable. The GNF with a large edge-to-wall ratio is more suitable for the high-performance electrode than perfect crystalline graphite or CNT

  11. Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, A.; Akbarzadeh, H

    2003-09-01

    The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data.

  12. Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

    International Nuclear Information System (INIS)

    Mokhtari, A.; Akbarzadeh, H.

    2003-01-01

    The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data

  13. Gas electron multiplier (GEM) foil test, repair and effective gain calculation

    Science.gov (United States)

    Tahir, Muhammad; Zubair, Muhammad; Khan, Tufail A.; Khan, Ashfaq; Malook, Asad

    2018-06-01

    The focus of my research is based on the gas electron multiplier (GEM) foil test, repairing and effective gain calculation of GEM detector. During my research work define procedure of GEM foil testing short-circuit, detection short-circuits in the foil. Study different ways to remove the short circuits in the foils. Set and define the GEM foil testing procedures in the open air, and with nitrogen gas. Measure the leakage current of the foil and applying different voltages with specified step size. Define the Quality Control (QC) tests and different components of GEM detectors before assembly. Calculate the effective gain of GEM detectors using 109Cd and 55Fe radioactive source.

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

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Jun [Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Education University, Guiyang, Guizhou 550018 (China); Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, Guiyang 550018 (China); Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China); Xie, Zhi-Zhong [Department of Chemistry, School of Chemistry, Chemical Engineering and Life Sciences, Wuhan University of Technology, Wuhan 430070 (China); Yu, Xiaodong, E-mail: yuxdhy@163.com [Department of Architecture and Chemical Engineering, Tangshan Polytechnic College, Tangshan 063020 (China)

    2016-08-02

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S{sub 2} state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S{sub 0} state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T{sub 1} state have been proposed for these phototranspositions.

  15. Distorted-wave calculations of electron impact ionisation in the Ni isonuclear sequence

    Energy Technology Data Exchange (ETDEWEB)

    Griffin, D C; Pindzola, M S

    1988-10-14

    Electron impact ionisation cross sections for Ni/sup +/, Ni/sup 3+/, Ni/sup 5+/, Ni/sup 6+/, Ni/sup 7+/, Ni/sup 8+/, Ni/sup 12+/, Ni/sup 14+/, and Ni/sup 16+/ are calculated in the distorted-wave approximation. These calculations include contributions from direct ionisation and inner-shell excitation followed by autoionisation. For Ni/sup 12+/, Ni/sup 14+/, and Ni/sup 16+/ we report not only on ionisation cross sections from the ground states but also from the metastable states of these ions. Experimental cross section measurements exist for all ions reported here, except Ni/sup 16+/. The agreement between experiment and theory is reasonably good and improves with ionisation stage.

  16. Calculation and construction of a beam-transport system for polarized electrons

    International Nuclear Information System (INIS)

    Marschke, G.

    1987-09-01

    In the framework of the ELSA-SAPHIR project a transfer channel between ELSA and the large-space detector SAPHIR was calculated and constructed. Existing optical elements were modified corresponding to their application and the missing racks constructed and ordered for fabrication. Furthermore the vacuum system was designed as the whole as well as in the single components. Starting from the architectonic conditions and the optics to be realized the coordinates of the elements were calculated as preconditions fo the geodetic measurements and calibrations. It was shown that both for a polarized and for an unpolarized electron beam an optic was realized corresponding to the requirements up to an energy of 3.5 GeV. Under the given conditions, the applied method of the rotation of the polarization vector, and the geometrical preconditions up to 3.0 GeV also an acceptable longitudinal polarization was reached. (orig./HSI) [de

  17. Convergence study of isogeometric analysis based on Bezier extraction in electronic structure calculations

    Czech Academy of Sciences Publication Activity Database

    Cimrman, R.; Novák, Matyáš; Kolman, Radek; Tůma, Miroslav; Plešek, Jiří; Vackář, Jiří

    2018-01-01

    Roč. 319, Feb (2018), s. 138-152 ISSN 0096-3003 R&D Projects: GA ČR GA17-12925S; GA ČR(CZ) GAP108/11/0853; GA MŠk(CZ) EF15_003/0000493 Institutional support: RVO:68378271 ; RVO:61388998 ; RVO:67985807 Keywords : electronic structure calculation * density functional theory * finite element method * isogeometric analysis OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.); Materials engineering (UT-L); Applied mathematics (UIVT-O) Impact factor: 1.738, year: 2016

  18. Electronic structure calculations for BaSxSe1-x alloys

    International Nuclear Information System (INIS)

    Feng Zhenbao; Hu Haiquan; Cui Shouxin; Wang Wenjun

    2009-01-01

    A series of first principles calculations have been carried out to study structural, electronic properties of BaS x Se 1-x alloys. We have used the local density as well as the generalized gradient approximations for the exchange-correlation potential. The structural properties of these materials, in particular the composition dependence to the lattice constant and bulk modulus, are found to be linear. It is also found linear relationship between theoretical band gaps and 1/a 2 (where a is lattice constant).

  19. Dynamical optimization techniques for the calculation of electronic structure in solids

    International Nuclear Information System (INIS)

    Benedek, R.; Min, B.I.; Garner, J.

    1989-01-01

    The method of dynamical simulated annealing, recently introduced by Car and Parrinello, provides a new tool for electronic structure computation as well as for molecular dynamics simulation. In this paper, we explore an optimization technique that is complementary to dynamical simulated annealing, the method of steepest descents (SD). As an illustration, SD is applied to calculate the total energy of diamond-Si, a system previously treated by Car and Parrinello. The adaptation of SD to treat metallic systems is discussed and a numerical application is presented. (author) 18 refs., 3 figs

  20. Calculation of the electronic structure and contact hyperfine parameters of interstitial hydrogen in alkaline - earth fluorides

    International Nuclear Information System (INIS)

    Oliveira, L.E.M.C. de.

    1976-01-01

    The electronic structure of the interstitial hydrogen atom in alkaline-earth fluorides has been studied using the self-consistent-field multiple-scattering Xα method. In the calculations a cluster constituted by the hydrogen atom and its first anion and cation neighbors has been used. The contact parameters with the proton and the fluorine nuclei have been evaluated. The agreement obtained with the experimental results is in general good and indicates that this method is also appropriate to study defects in ionic crystals. (author) [pt

  1. An h-adaptive finite element solver for the calculations of the electronic structures

    International Nuclear Information System (INIS)

    Bao Gang; Hu Guanghui; Liu Di

    2012-01-01

    In this paper, a framework of using h-adaptive finite element method for the Kohn–Sham equation on the tetrahedron mesh is presented. The Kohn–Sham equation is discretized by the finite element method, and the h-adaptive technique is adopted to optimize the accuracy and the efficiency of the algorithm. The locally optimal block preconditioned conjugate gradient method is employed for solving the generalized eigenvalue problem, and an algebraic multigrid preconditioner is used to accelerate the solver. A variety of numerical experiments demonstrate the effectiveness of our algorithm for both the all-electron and the pseudo-potential calculations.

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

    DEFF Research Database (Denmark)

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

    2012-01-01

    Calculation of hyperfine coupling constants (HFCs) of Electron Paramagnetic Resonance from first principles can be a beneficial compliment to experimental data in cases where the molecular structure is unknown. We have recently investigated basis set convergence of HFCs in d-block complexes...... and obtained a set of basis functions for the elements Sc–Zn, which were saturated with respect to both the Fermi contact and spin-dipolar components of the hyperfine coupling tensor [Hedeg°ard et al., J. Chem. Theory Comput., 2011, 7, pp. 4077-4087]. Furthermore, a contraction scheme was proposed leading...

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

    International Nuclear Information System (INIS)

    Dougar-Jabon, V.D.; Umnov, A.M.; Kutner, V.B.

    1996-01-01

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

  4. A simplified spherical harmonic method for coupled electron-photon transport calculations

    International Nuclear Information System (INIS)

    Josef, J.A.

    1996-12-01

    In this thesis we have developed a simplified spherical harmonic method (SP N method) and associated efficient solution techniques for 2-D multigroup electron-photon transport calculations. The SP N method has never before been applied to charged-particle transport. We have performed a first time Fourier analysis of the source iteration scheme and the P 1 diffusion synthetic acceleration (DSA) scheme applied to the 2-D SP N equations. Our theoretical analyses indicate that the source iteration and P 1 DSA schemes are as effective for the 2-D SP N equations as for the 1-D S N equations. Previous analyses have indicated that the P 1 DSA scheme is unstable (with sufficiently forward-peaked scattering and sufficiently small absorption) for the 2-D S N equations, yet is very effective for the 1-D S N equations. In addition, we have applied an angular multigrid acceleration scheme, and computationally demonstrated that it performs as well for the 2-D SP N equations as for the 1-D S N equations. It has previously been shown for 1-D S N calculations that this scheme is much more effective than the DSA scheme when scattering is highly forward-peaked. We have investigated the applicability of the SP N approximation to two different physical classes of problems: satellite electronics shielding from geomagnetically trapped electrons, and electron beam problems. In the space shielding study, the SP N method produced solutions that are accurate within 10% of the benchmark Monte Carlo solutions, and often orders of magnitude faster than Monte Carlo. We have successfully modeled quasi-void problems and have obtained excellent agreement with Monte Carlo. We have observed that the SP N method appears to be too diffusive an approximation for beam problems. This result, however, is in agreement with theoretical expectations

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

    Science.gov (United States)

    Brandelik, Andreas

    2009-07-01

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

  6. A Monte Carlo calculation model of electronic portal imaging device for transit dosimetry through heterogeneous media

    Energy Technology Data Exchange (ETDEWEB)

    Yoon, Jihyung; Jung, Jae Won, E-mail: jungj@ecu.edu [Department of Physics, East Carolina University, Greenville, North Carolina 27858 (United States); Kim, Jong Oh [Department of Radiation Oncology, University of Pittsburgh Cancer Institute, Pittsburgh, Pennsylvania 15232 (United States); Yeo, Inhwan [Department of Radiation Medicine, Loma Linda University Medical Center, Loma Linda, California 92354 (United States)

    2016-05-15

    Purpose: To develop and evaluate a fast Monte Carlo (MC) dose calculation model of electronic portal imaging device (EPID) based on its effective atomic number modeling in the XVMC code. Methods: A previously developed EPID model, based on the XVMC code by density scaling of EPID structures, was modified by additionally considering effective atomic number (Z{sub eff}) of each structure and adopting a phase space file from the EGSnrc code. The model was tested under various homogeneous and heterogeneous phantoms and field sizes by comparing the calculations in the model with measurements in EPID. In order to better evaluate the model, the performance of the XVMC code was separately tested by comparing calculated dose to water with ion chamber (IC) array measurement in the plane of EPID. Results: In the EPID plane, calculated dose to water by the code showed agreement with IC measurements within 1.8%. The difference was averaged across the in-field regions of the acquired profiles for all field sizes and phantoms. The maximum point difference was 2.8%, affected by proximity of the maximum points to penumbra and MC noise. The EPID model showed agreement with measured EPID images within 1.3%. The maximum point difference was 1.9%. The difference dropped from the higher value of the code by employing the calibration that is dependent on field sizes and thicknesses for the conversion of calculated images to measured images. Thanks to the Z{sub eff} correction, the EPID model showed a linear trend of the calibration factors unlike those of the density-only-scaled model. The phase space file from the EGSnrc code sharpened penumbra profiles significantly, improving agreement of calculated profiles with measured profiles. Conclusions: Demonstrating high accuracy, the EPID model with the associated calibration system may be used for in vivo dosimetry of radiation therapy. Through this study, a MC model of EPID has been developed, and their performance has been rigorously

  7. Time dependence, complex scaling, and the calculation of resonances in many-electron systems

    International Nuclear Information System (INIS)

    Nicolaides, C.A.; Beck, D.R.

    1978-01-01

    The theory deals with certain aspects of the formal properties of atomic and molecular highly excited nonstationary states and the problem of calculating their wave functions, energies, and widths. The conceptual framework is a decay theory based on the consistent definition and calculation of the t = 0 localized state, vertical bar psi 0 >. Given this framework, the following topics are treated: The variational calculation of psi 0 and E 0 using a previously published theory that generalized the projection operator approach to many-electron systems. The exact definition of the resonance energy. The possibility of bound states in the continuum. The relation of psi 0 to the resonance (Gamow) function psi and of the Hamiltonian to the rotated Hamiltonian H(theta) based on the notion of perturbation of boundary conditions in the asymptotic region. The variational calculation of real and complex energies employing matrix elements of H and H 2 with square-integrable and resonance functions. The mathematical structure of the time evolution of vertical bar psi 0 > and the possibility of observing nonexponential decays in certain autoionizing states that are very close to the ionization threshold. A many-body theory of atomic and molecular resonances that employs the coordinate rotation method. 107 references

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

    Science.gov (United States)

    Shinde, Ravindra; Shukla, Alok

    2017-11-01

    In this paper, we report large-scale configuration interaction (CI) calculations of linear optical absorption spectra of various isomers of magnesium clusters Mgn (n = 2-5), corresponding to valence transitions. Geometry optimization of several low-lying isomers of each cluster was carried out using coupled-cluster singles doubles (CCSD) approach, and these geometries were subsequently employed to perform ground and excited state calculations using either the full-CI (FCI) or the multi-reference singles-doubles configuration interaction (MRSDCI) approach, within the frozen-core approximation. Our calculated photoabsorption spectrum of magnesium dimer (Mg2) is in excellent agreement with the experiments both for peak positions, and intensities. Owing to the sufficiently inclusive electron-correlation effects, these results can serve as benchmarks against which future experiments, as well as calculations performed using other theoretical approaches, can be tested. Supplementary material in the form of one pdf fille available from the Journal web page at http://https://doi.org/10.1140/epjd/e2017-80356-6.

  9. Functional renormalization group approach to electronic structure calculations for systems without translational symmetry

    Science.gov (United States)

    Seiler, Christian; Evers, Ferdinand

    2016-10-01

    A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG flow is organized in the energy-domain rather than in k space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band structure, such as disordered metals or molecules. The energy-domain FRG (ɛ FRG) presented here accounts for Fermi-liquid corrections to quasiparticle energies and particle-hole excitations. It goes beyond the state of the art G W -BSE , because in ɛ FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on the density matrix renormalization group is presented. Similar to the conventional FRG, also the ɛ FRG is able to signalize the vicinity of an instability of the Fermi-liquid fixed point via runaway flow of the corresponding interaction vertex. Embarking upon this fact, in an application of ɛ FRG to the spinless disordered Hubbard model we calculate its phase boundary in the plane spanned by the interaction and disorder strength. Finally, an extension of the approach to finite temperatures and spin S =1 /2 is also given.

  10. A multicenter study demonstrating discordant results from electronic prostate-specific antigen biochemical failure calculation systems

    International Nuclear Information System (INIS)

    Williams, Scott G.; Pickles, Tom; Kestin, Larry; Potters, Louis; Fearn, Paul; Smith, Ryan; Pratt, Gary

    2006-01-01

    Purpose: To evaluate the interobserver variation of four electronic biochemical failure (bF) calculators using three bF definitions. Methods and Materials: The data of 1200 men were analyzed using the electronic bF calculators of four institutions. Three bF definitions were examined for their concordance of bF identification across the centers: the American Society for Therapeutic Radiology and Oncology consensus definition (ACD), the lowest prostate-specific antigen (PSA) level to date plus 2 ng/mL (L2), and a threshold of 3 ng/mL (T3). Results: Unanimous agreement regarding bF status using the ACD, L2, and T3 definitions occurred in 87.3%, 96.4%, and 92.7% of cases, respectively. Using the ACD, 63% of the variation was from one institution, which allowed the bF status to be reversed if a PSA decline was seen after bF (PSA 'bounce'). A total of 270 men had an ACD bF time variation of >2 months across the calculators, and the 5-year freedom from bF rate was 49.8-60.9%. The L2 definition had a 20.5% rate of calculated bF times; which varied by >2 months (median, 6.4; range, 2.1-75.6) and a corresponding 5-year freedom from bF rate of 55.9-61.0%. The T3 definition had a 2.0% range in the 5-year freedom from bF. Fifteen definition interpretation variations were identified. Conclusion: Reported bF results vary not only because of bF definition differences, but because of variations in how those definitions are written into computer-based calculators, with multiple interpretations most prevalent for the ACD. An algorithm to avoid misinterpretations is proposed for the L2 definition. A verification system to guarantee consistent electronic bF results requires development

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

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

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

  12. Monte Carlo calculations of electron beam quality conversion factors for several ion chamber types

    Energy Technology Data Exchange (ETDEWEB)

    Muir, B. R., E-mail: Bryan.Muir@nrc-cnrc.gc.ca [Measurement Science and Standards, National Research Council Canada, 1200 Montreal Road, Ottawa, Ontario K1A 0R6 (Canada); Rogers, D. W. O., E-mail: drogers@physics.carleton.ca [Carleton Laboratory for Radiotherapy Physics, Physics Department, Carleton University, 1125 ColonelBy Drive, Ottawa, Ontario K1S 5B6 (Canada)

    2014-11-01

    Purpose: To provide a comprehensive investigation of electron beam reference dosimetry using Monte Carlo simulations of the response of 10 plane-parallel and 18 cylindrical ion chamber types. Specific emphasis is placed on the determination of the optimal shift of the chambers’ effective point of measurement (EPOM) and beam quality conversion factors. Methods: The EGSnrc system is used for calculations of the absorbed dose to gas in ion chamber models and the absorbed dose to water as a function of depth in a water phantom on which cobalt-60 and several electron beam source models are incident. The optimal EPOM shifts of the ion chambers are determined by comparing calculations of R{sub 50} converted from I{sub 50} (calculated using ion chamber simulations in phantom) to R{sub 50} calculated using simulations of the absorbed dose to water vs depth in water. Beam quality conversion factors are determined as the calculated ratio of the absorbed dose to water to the absorbed dose to air in the ion chamber at the reference depth in a cobalt-60 beam to that in electron beams. Results: For most plane-parallel chambers, the optimal EPOM shift is inside of the active cavity but different from the shift determined with water-equivalent scaling of the front window of the chamber. These optimal shifts for plane-parallel chambers also reduce the scatter of beam quality conversion factors, k{sub Q}, as a function of R{sub 50}. The optimal shift of cylindrical chambers is found to be less than the 0.5 r{sub cav} recommended by current dosimetry protocols. In most cases, the values of the optimal shift are close to 0.3 r{sub cav}. Values of k{sub ecal} are calculated and compared to those from the TG-51 protocol and differences are explained using accurate individual correction factors for a subset of ion chambers investigated. High-precision fits to beam quality conversion factors normalized to unity in a beam with R{sub 50} = 7.5 cm (k{sub Q}{sup ′}) are provided. These

  13. Considerations of beta and electron transport in internal dose calculations. Progress report

    Energy Technology Data Exchange (ETDEWEB)

    Bolch, W.E.

    1994-11-01

    The goal of this particular task is to consider, for the first time, the explicit transport of beta particles and photon-generated electrons in the series of six phantoms developed by Cristy and Eckerman (1987) at the Oak Ridge National Laboratory. In their report, ORNL/TM-8381, specific absorbed fractions of energy are reported for phantoms representing the newborn (3.4 kg), the one-year-old (9.8 kg), the five-year-old (19 kg), the ten-year-old (32 kg), the fifteen-year-old/adult female (55-58 kg), and the adult male (70 kg). Radiation transport calculations were performed with the Monte Carlo code ALGAMP which allows photon transport only. In subsequent calculations of radionuclide S values as is done in the MIRDOSE2 computer program, electron absorbed fractions are thus considered to be either unity or zero depending upon whether the source region does or does not equal the target region, respectively.

  14. The boomerang effect in electron-hydrogen molecule scattering as determined by time-dependent calculations

    Science.gov (United States)

    Ben-Asher, Anael; Moiseyev, Nimrod

    2017-05-01

    The appearance of oscillations in the energy-dependent cross sections of the vibrational excitation ν =0 →ν ≥3 of the hydrogen molecule in its electronic ground state as predicted by Mündel, Berman, and Domcke [Phys. Rev. A 32, 181 (1985)] was confirmed in the electron scattering experiments by Allan [J. Phys. B: At. Mol. Phys. 18, L451 (1985)]. These unusual structures were obtained in spite of the extremely short lifetime of H2- in its ro-vibrational states. Based on the standard (Hermitian) time-independent scattering calculations, Horáček et al. [Phys. Rev. A 73, 022701 (2006)] associated these oscillations with the boomerang effect. Here, we show the boomerang effect as developed in time, based on our time-dependent nuclear wavepacket (WP) calculations. The nuclear WP dynamics of H2- is determined using the non-Hermitian quantum mechanics (NH-QM) which enables the use of the Born-Oppenheimer approximation with complex potential energy surfaces. This NH-QM approach, which enables us the association of the nuclear WP dynamics as obtained from the complex potential energy curve of H2- with the evolution of cross section in time, can enlighten the dynamics in other scattering experiments.

  15. Low-Lying Electronic States of AlZn Calculated by MRCI+Q Method

    Science.gov (United States)

    Zhang, Shudong; Wang, Mingxu; Wang, Zifan; Hu, Kun; Dong, Jingping

    2017-07-01

    Some low-lying electronic states of AlZn have been studied by the ab initio calculation method of multireference configuration interaction (MRCI). The complete potential energy curves (PECs) of the three lowest doublet states (X2Π, A2Σ+, and B2Π) and the two lowest quartet states (a4Σ- and b4Π) are computed in the range of R = 0.1-0.9 nm and these states are correlated to three dissociation limits, X2Π and A2Σ+ to Zn(4s2,1S) + Al(3s23p1,2P), a4Σ- and b4Π to Zn(4s2,1S) + Al(3s13p2,4P), and B2Π to Zn(4s14p1,3P) + Al(3s23p1,2P). The calculated PECs indicate that the A2Σ+ state has a very shallow potential well and the other states show significant binding-state characteristics. The equilibrium internuclear distances Re, dissociation energies De, and term energies Te for the electronic excited states were obtained. All the possible vibrational levels, rotational constants, and spectral constants for the four bound states were computed by solving the radial Schrödinger equation of nuclear motion with the Level8.0 program provided by Le Roy.

  16. Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

    Science.gov (United States)

    Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

    2017-12-01

    We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

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

    International Nuclear Information System (INIS)

    Fu Baoqin; Liu Wei; Li Zhilin

    2009-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Tsakanian, Andranik

    2010-10-15

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

  19. The calculation of relative output factor and depth dose for irregular electron fields in water

    International Nuclear Information System (INIS)

    Dunscombe, Peter; McGhee, Peter; Chu, Terence

    1996-01-01

    Purpose: A technique, based on sector integration and interpolation, has been developed for the computation of both relative output factor and depth dose of irregular electron fields in water. The purpose of this study was to determine the minimum experimental data set required for the technique to yield results within accepted dosimetric tolerances. Materials and Methods: PC based software has been written to perform the calculations necessary to dosimetrically characterize irregular shaped electron fields. The field outline is entered via digitiser and the SSD and energy via the keyboard. The irregular field is segmented into sectors of specified angle (2 deg. was used for this study) and the radius of each sector computed. The central ray depth dose is reconstructed by summing the contributions from each sector deduced from calibration depth doses measured for circular fields. Relative output factors and depth doses at SSDs at which calibrations were not performed are found by interpolation. Calibration data were measured for circular fields from 2 to 9 cm diameter at 100, 105, 110, and 115 cm SSD. A clinical cut out can be characterized in less than 2 minutes including entry of the outline using this software. The performance of the technique was evaluated by comparing calculated relative output factors, surface dose and the locations of d 80 , d 50 and d 20 with experimental measurements on a variety of cut out shapes at 9 and 18 MeV. The calibration data set (derived from circular cut outs) was systematically reduced to identify the minimum required to yield an accuracy consistent with current recommendations. Results: The figure illustrates the ability of the technique to calculate the depth dose for an irregular field (shown in the insert). It was found that to achieve an accuracy of 2% in relative output factor and 2% or 2 mm (our criterion) in percentage depth dose, calibration data from five circular fields at the four SSDs spanning the range 100-115 cm

  20. Calculations on Electron Capture in Low Energy Ion-Molecule Collisions

    Energy Technology Data Exchange (ETDEWEB)

    Stancil, P.C. [Oak Ridge National Lab., TN (United States); Zygelman, B. [W.M. Keck Lab. for Computational Physics, Univ. of Nevada, Las Vegas, NV (United States); Kirby, K. [Harvard-Smithsonian Center for Astrophysics, Cambridge, MA (United States)

    1997-12-31

    Recent progress on the application of a quantal, molecular-orbital, close-coupling approach to the calculation of electron capture in collisions of multiply charged ions with molecules is discussed. Preliminary results for single electron capture by N{sup 2+} with H{sub 2} are presented. Electron capture by multiply charged ions colliding with H{sub 2} is an important process in laboratory and astrophysical plasmas. It provides a recombination mechanism for multiply charged ions in x-ray ionized astronomical environments which may have sparse electron and atomic hydrogen abundances. In the divertor region of a tokamak fusion device, charge exchange of impurity ions with H{sub 2} plays a role in the ionization balance and the production of radiative energy loss leading to cooling, X-ray and ultraviolet auroral emission from Jupiter is believed to be due to charge exchange of O and S ions with H{sub 2} in the Jovian atmosphere. Solar wind ions interacting with cometary molecules may have produced the x-rays observed from Comet Hyakutake. In order to model and understand the behavior of these environments, it is necessary to obtain total, electronic state-selective (ESS), and vibrational (or rotational) state-selective (VSS) capture cross sections for collision energies as low as 10 meV/amu to as high as 100 keV/amu in some instances. Fortunately, charge transfer with molecular targets has received considerable experimental attention. Numerous measurements have been made with flow tubes, ion traps, and ion beams. Flow tube and ion trap studies generally provide information on rate coefficients for temperatures between 800 K and 20,000 K. In this article, we report on the progress of our group in implementing a quantum-mechanical Molecular Orbital Close Coupling (MOCC) approach to the study of electron capture by multiply charged ions in collisions with molecules. We illustrate this with a preliminary investigation of Single Electron Capture (SEC) by N{sup 2+} with H

  1. New Equations for Calculating Principal and Fine-Structure Atomic Spectra for Single and Multi-Electron Atoms

    Energy Technology Data Exchange (ETDEWEB)

    Surdoval, Wayne A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Berry, David A. [National Energy Technology Lab. (NETL), Morgantown, WV (United States); Shultz, Travis R. [National Energy Technology Lab. (NETL), Morgantown, WV (United States)

    2018-03-09

    A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation and its relationship to the new equations are presented.

  2. Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, Rui M., E-mail: ruipinto@fct.unl.pt [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Dias, Antonio A.; Costa, Maria L. [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2011-03-18

    Graphical abstract: Gas-phase UV photoelectron spectrum of the thermal decomposition of 5-aminotetrazole (5ATZ), obtained at 245 {sup o}C, and mechanism underlying the thermal dissociation of 2H-5ATZ. Research highlights: {yields} Electronic structure of 5ATZ studied by photoelectron spectroscopy. {yields} Gas-phase 5-ATZ exists mainly as the 2H-tautomer. {yields} Thermal decomposition of 5ATZ gives N{sub 2}, NH{sub 2}CN, HN{sub 3} and HCN, at 245 {sup o}C. {yields} HCN can be originated from a carbene intermediate. - Abstract: The electronic properties and thermal decomposition of 5-aminotetrazole (5ATZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5ATZ, based on electron propagator methods, are produced in order to study the relative gas-phase tautomer population. The thermal decomposition results are rationalized in terms of intrinsic reaction coordinate (IRC) calculations. 5ATZ yields a HOMO ionization energy of 9.44 {+-} 0.04 eV and the gas-phase 5ATZ assumes mainly the 2H-form. The thermal decomposition of 5ATZ leads to the formation of N{sub 2}, HN{sub 3} and NH{sub 2}CN as the primary products, and HCN from the decomposition of a intermediate CH{sub 3}N{sub 3} compound. The reaction barriers for the formation of HN{sub 3} and N{sub 2} from 2H-5ATZ are predicted to be {approx}228 and {approx}150 kJ/mol, at the G2(MP2) level, respectively. The formation of HCN and HNNH from the thermal decomposition of a CH{sub 3}N{sub 3} carbene intermediate is also investigated.

  3. Electron-helium S-wave model benchmark calculations. I. Single ionization and single excitation

    Science.gov (United States)

    Bartlett, Philip L.; Stelbovics, Andris T.

    2010-02-01

    A full four-body implementation of the propagating exterior complex scaling (PECS) method [J. Phys. B 37, L69 (2004)] is developed and applied to the electron-impact of helium in an S-wave model. Time-independent solutions to the Schrödinger equation are found numerically in coordinate space over a wide range of energies and used to evaluate total and differential cross sections for a complete set of three- and four-body processes with benchmark precision. With this model we demonstrate the suitability of the PECS method for the complete solution of the full electron-helium system. Here we detail the theoretical and computational development of the four-body PECS method and present results for three-body channels: single excitation and single ionization. Four-body cross sections are presented in the sequel to this article [Phys. Rev. A 81, 022716 (2010)]. The calculations reveal structure in the total and energy-differential single-ionization cross sections for excited-state targets that is due to interference from autoionization channels and is evident over a wide range of incident electron energies.

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

    Science.gov (United States)

    Canning, Andrew

    2013-03-01

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

  5. Mechanical, electronic, and optical properties of β-B{sub 6}O. First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Ruike; Ma, Shaowei; Wei, Qun [Xidian Univ., Shaanxi (China). School of Physics and Optoelectronic Engineering; Du, Zheng [National Supercomputing Center in Shenzhen, Shenzhen (China)

    2017-07-01

    The mechanical, electronic, and optical properties of β-B{sub 6}O are calculated by first-principles. The structural optimization and all properties are calculated by the method of generalized gradient approximation - Perdew, Burke and Ernzerhof (PBE). The hardness of β-B{sub 6}O is 39 GPa under a pressure of 0 GPa, which indicates that it belongs to a hard material. The band gap is indirect with a value of 1.836 eV, showing that β-B{sub 6}O is a semiconductor. The research of the electron localization function shows that the bonds of β-B{sub 6}O are covalent bonds, which can increase the stability of the compound. The phonon dispersion curves present the dynamical stability of β-B{sub 6}O under pressures of 0 and 50 GPa. The optical properties of β-B{sub 6}O are also calculated. In the energy range from 0 to 18 eV, β-B{sub 6}O presents high reflectivity; it has a strong absorption in the energy range from 3 to 18 eV. The refractive index results show that light propagates through the β-B{sub 6}O in a difficult manner in the energy range from 6.9 to 16.5 eV. In addition, the energy of the plasma frequency for β-B{sub 6}O is 16.6 eV and the peak value of the loss function is 13.6. These properties provide the basis for the development and application of β-B{sub 6}O.

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

    Science.gov (United States)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

    2015-11-01

    Prediction of the frequency-dependent dielectric function of thin films poses computational challenges, and at the same time experimental characterization by spectroscopic ellipsometry remains difficult to interpret because of changes in stoichiometry and surface morphology, temperature, thickness of the film, or substrate. In this work, we report calculations for titanium nitride (TiN), a promising material for plasmonic applications because of less loss and other practical advantages compared to noble metals. We investigated structural, electronic, and optical properties of stoichiometric bulk TiN, as well as of the TiN(100), TiN(110), and TiN(111) outermost surfaces. Density functional theory (DFT) and many-body GW methods (Green's (G) function-based approximation with screened Coulomb interaction (W)) were used, ranging from G0W0, GW0 to partially self-consistent sc-GW0, as well as the GW-BSE (Bethe-Salpeter equation) and time-dependent DFT (TDDFT) methods for prediction of the optical properties. Structural parameters and the band structure for bulk TiN were shown to be consistent with previous work. Calculated dielectric functions, plasma frequencies, reflectivity, and the electron energy loss spectrum demonstrated consistency with experiment at the GW0-BSE level. Deviations from experimental data are expected due to varying experimental conditions. Comparison of our results to spectroscopic ellipsometry data for realistic nanostructures has shown that although TDDFT may provide a computationally feasible level of theory in evaluation of the dielectric function, application is subject to validation with GW-BSE calculations.

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

    International Nuclear Information System (INIS)

    Mehmood, Faisal; Pachter, Ruth; Murphy, Neil R.; Johnson, Walter E.

    2015-01-01

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

  8. Analytic calculation of radiative-recoil corrections to muonium hyperfine splitting: Electron-line contribution

    International Nuclear Information System (INIS)

    Eides, M.I.; Karshenboim, S.G.; Shelyuto, V.A.

    1991-01-01

    The detailed account of analytic calculation of radiative-recoil correction to muonium hyperfine splitting, induced by electron-line radiative insertions, is presented. The consideration is performed in the framework of the effective two-particle formalism. A good deal of attention is paid to the problem of the divergence cancellation and the selection of graphs, relevant to radiative-recoil corrections. The analysis is greatly facilitated by use of the Fried-Yennie gauge for radiative photons. The obtained set of graphs turns out to be gauge-invariant and actual calculations are performed in the Feynman gauge. The main technical tricks, with the help of which we have effectively utilized the existence in the problem of the small parameter-mass ratio and managed to perform all calculations in the analytic form are described. The main intermediate results, as well as the final answer, δE rr = (α(Ζα)/π 2 )(m/M)E F (6ζ(3) + 3π 2 In 2 + π 2 /2 + 17/8), are also presented

  9. First-principles calculations of the electronic and structural properties of GaSb

    Energy Technology Data Exchange (ETDEWEB)

    Castaño-González, E.-E. [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Seña, N. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mendoza-Estrada, V.; González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Dussan, A. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mesa, F., E-mail: fredy.mesa@urosario.edu.co [Universidad del Rosario, Grupo NanoTech, Facultad de Ciencias Naturales y Matemáticas (Colombia)

    2016-10-15

    In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.

  10. Evaluation of electronic states of implanted materials by molecular orbital calculation

    International Nuclear Information System (INIS)

    Saito, Jun-ichi; Kano, Shigeki

    1997-07-01

    In order to understand the effect of implanted atom in ceramics and metals on the sodium corrosion, the electronic structures of un-implanted and implanted materials were calculated using DV-Xα cluster method which was one of molecular orbital calculations. The calculated materials were β-Si 3 N 4 , α-SiC and β-SiC as ceramics, and f.c.c. Fe, b.c.c. Fe and b.c.c. Nb as metals. An Fe, Mo and Hf atom for ceramics, and N atom for metals were selected as implanted atoms. Consequently, it is expected that the corrosion resistance of β-Si 3 N 4 is improved, because the ionic bonding reduced by the implantation. When the implanted atom is occupied at interstitial site in α-SiC and β-SiC, the ionic bonding reduced. Hence, there is a possibility to improve the corrosion resistance of α-SiC and β-SiC. It is clear that Hf is most effective element among implanted atoms in this study. As the covalent bond between N atom and surrounding Fe atoms increased largely in f.c.c. Fe by N implantation, it was expected that the corrosion resistance of f.c.c. Fe improved in liquid sodium. (J.P.N.)

  11. A Gaussian quadrature method for total energy analysis in electronic state calculations

    Science.gov (United States)

    Fukushima, Kimichika

    This article reports studies by Fukushima and coworkers since 1980 concerning their highly accurate numerical integral method using Gaussian quadratures to evaluate the total energy in electronic state calculations. Gauss-Legendre and Gauss-Laguerre quadratures were used for integrals in the finite and infinite regions, respectively. Our previous article showed that, for diatomic molecules such as CO and FeO, elliptic coordinates efficiently achieved high numerical integral accuracy even with a numerical basis set including transition metal atomic orbitals. This article will generalize straightforward details for multiatomic systems with direct integrals in each decomposed elliptic coordinate determined from the nuclear positions of picked-up atom pairs. Sample calculations were performed for the molecules O3 and H2O. This article will also try to present, in another coordinate, a numerical integral by partially using the Becke's decomposition published in 1988, but without the Becke's fuzzy cell generated by the polynomials of internuclear distance between the pair atoms. Instead, simple nuclear weights comprising exponential functions around nuclei are used. The one-center integral is performed with a Gaussian quadrature pack in a spherical coordinate, included in the author's original program in around 1980. As for this decomposition into one-center integrals, sample calculations are carried out for Li2.

  12. Calculations of the electronic density of states and conductivity consistent with the generalized optical theorem

    International Nuclear Information System (INIS)

    Oosten, A.B. van; Geertsma, W.

    1985-01-01

    In order to study density of states (DOS) effects on the resistivity of liquid metals and alloys we derive a set of integral equations for these quantities so that this set satisfies the generalized optical theorem. The DOS is calculated up to second order in the scattering potential using renormalized propagators. The theory is applicable to weak scattering systems, for example, alkali and alkaline earth metals and, for example, to Li-Pb alloys for compositions where the mean free path is much larger that the average interatomic distance. From our numerical results we conclude that the Ziman equation for the resistivity should be multiplied by g 2 =N 2 (Esub(F))/N 2 sub(O)(Esub(F)) where N(Esub(F)) is the DOS at the Fermi level as calculated in our model and Nsub(O)(Esub(F)) is the free electron DOS. This solves the long standing problem of whether or not one should correct the Ziman equation by an effective mass correction. Our model is only valid for alloys consisting of atoms with a small difference in electronegativity. This is clearly shown in the results for the liquid Li-Pb system. Some of the existing resistivity theories for weak and intermediate scattering are examined in the light of our calculations. (author)

  13. Molecules for materials: germanium hydride neutrals and anions. Molecular structures, electron affinities, and thermochemistry of GeHn/GeHn- (n = 0-4) and Ge2Hn/Ge2Hn(-) (n = 0-6).

    Science.gov (United States)

    Li, Qian-Shu; Lü, Rui-Hua; Xie, Yaoming; Schaefer, Henry F

    2002-12-01

    The GeH(n) (n = 0-4) and Ge(2)H(n) (n = 0-6) systems have been studied systematically by five different density functional methods. The basis sets employed are of double-zeta plus polarization quality with additional s- and p-type diffuse functions, labeled DZP++. For each compound plausible energetically low-lying structures were optimized. The methods used have been calibrated against a comprehensive tabulation of experimental electron affinities (Chemical Reviews 102, 231, 2002). The geometries predicted in this work include yet unknown anionic species, such as Ge(2)H(-), Ge(2)H(2)(-), Ge(2)H(3)(-), Ge(2)H(4)(-), and Ge(2)H(5)(-). In general, the BHLYP method predicts the geometries closest to the few available experimental structures. A number of structures rather different from the analogous well-characterized hydrocarbon radicals and anions are predicted. For example, a vinylidene-like GeGeH(2) (-) structure is the global minimum of Ge(2)H(2) (-). For neutral Ge(2)H(4), a methylcarbene-like HGë-GeH(3) is neally degenerate with the trans-bent H(2)Ge=GeH(2) structure. For the Ge(2)H(4) (-) anion, the methylcarbene-like system is the global minimum. The three different neutral-anion energy differences reported in this research are: the adiabatic electron affinity (EA(ad)), the vertical electron affinity (EA(vert)), and the vertical detachment energy (VDE). For this family of molecules the B3LYP method appears to predict the most reliable electron affinities. The adiabatic electron affinities after the ZPVE correction are predicted to be 2.02 (Ge(2)), 2.05 (Ge(2)H), 1.25 (Ge(2)H(2)), 2.09 (Ge(2)H(3)), 1.71 (Ge(2)H(4)), 2.17 (Ge(2)H(5)), and -0.02 (Ge(2)H(6)) eV. We also reported the dissociation energies for the GeH(n) (n = 1-4) and Ge(2)H(n) (n = 1-6) systems, as well as those for their anionic counterparts. Our theoretical predictions provide strong motivation for the further experimental study of these important germanium hydrides. Copyright 2002 Wiley

  14. Rank restriction for the variational calculation of two-electron reduced density matrices of many-electron atoms and molecules

    International Nuclear Information System (INIS)

    Naftchi-Ardebili, Kasra; Hau, Nathania W.; Mazziotti, David A.

    2011-01-01

    Variational minimization of the ground-state energy as a function of the two-electron reduced density matrix (2-RDM), constrained by necessary N-representability conditions, provides a polynomial-scaling approach to studying strongly correlated molecules without computing the many-electron wave function. Here we introduce a route to enhancing necessary conditions for N representability through rank restriction of the 2-RDM. Rather than adding computationally more expensive N-representability conditions, we directly enhance the accuracy of two-particle (2-positivity) conditions through rank restriction, which removes degrees of freedom in the 2-RDM that are not sufficiently constrained. We select the rank of the particle-hole 2-RDM by deriving the ranks associated with model wave functions, including both mean-field and antisymmetrized geminal power (AGP) wave functions. Because the 2-positivity conditions are exact for quantum systems with AGP ground states, the rank of the particle-hole 2-RDM from the AGP ansatz provides a minimum for its value in variational 2-RDM calculations of general quantum systems. To implement the rank-restricted conditions, we extend a first-order algorithm for large-scale semidefinite programming. The rank-restricted conditions significantly improve the accuracy of the energies; for example, the percentages of correlation energies recovered for HF, CO, and N 2 improve from 115.2%, 121.7%, and 121.5% without rank restriction to 97.8%, 101.1%, and 100.0% with rank restriction. Similar results are found at both equilibrium and nonequilibrium geometries. While more accurate, the rank-restricted N-representability conditions are less expensive computationally than the full-rank conditions.

  15. Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Goldsmith, Zachary K.; Harshan, Aparna K.; Gerken, James B.; Vörös, Márton; Galli, Giulia; Stahl, Shannon S.; Hammes-Schiffer, Sharon

    2017-03-06

    NiFe oxyhydroxide materials are highly active electrocatalysts for the oxygen evolution reaction (OER), an important process for carbon-neutral energy storage. Recent spectroscopic and computational studies increasingly support iron as the site of catalytic activity but differ with respect to the relevant iron redox state. A combination of hybrid periodic density functional theory calculations and spectroelectrochemical experiments elucidate the electronic structure and redox thermodynamics of Ni-only and mixed NiFe oxyhydroxide thin-film electrocatalysts. The UV/visible light absorbance of the Ni-only catalyst depends on the applied potential as metal ions in the film are oxidized before the onset of OER activity. In contrast, absorbance changes are negligible in a 25% Fe-doped catalyst up to the onset of OER activity. First-principles calculations of proton-coupled redox potentials and magnetizations reveal that the Ni-only system features oxidation of Ni2+ to Ni3+, followed by oxidation to a mixed Ni3+/4+ state at a potential coincident with the onset of OER activity. Calculations on the 25% Fedoped system show the catalyst is redox inert before the onset of catalysis, which coincides with the formation of Fe4+ and mixed Ni oxidation states. The calculations indicate that introduction of Fe dopants changes the character of the conduction band minimum from Ni-oxide in the Ni-only to predominantly Fe-oxide in the NiFe electrocatalyst. These findings provide a unified experimental and theoretical description of the electrochemical and optical properties of Ni and NiFe oxyhydroxide electrocatalysts and serve as an important benchmark for computational characterization of mixedmetal oxidation states in heterogeneous catalysts.

  16. A brief comparison between grid based real space algorithms and spectrum algorithms for electronic structure calculations

    International Nuclear Information System (INIS)

    Wang, Lin-Wang

    2006-01-01

    Quantum mechanical ab initio calculation constitutes the biggest portion of the computer time in material science and chemical science simulations. As a computer center like NERSC, to better serve these communities, it will be very useful to have a prediction for the future trends of ab initio calculations in these areas. Such prediction can help us to decide what future computer architecture can be most useful for these communities, and what should be emphasized on in future supercomputer procurement. As the size of the computer and the size of the simulated physical systems increase, there is a renewed interest in using the real space grid method in electronic structure calculations. This is fueled by two factors. First, it is generally assumed that the real space grid method is more suitable for parallel computation for its limited communication requirement, compared with spectrum method where a global FFT is required. Second, as the size N of the calculated system increases together with the computer power, O(N) scaling approaches become more favorable than the traditional direct O(N 3 ) scaling methods. These O(N) methods are usually based on localized orbital in real space, which can be described more naturally by the real space basis. In this report, the author compares the real space methods versus the traditional plane wave (PW) spectrum methods, for their technical pros and cons, and the possible of future trends. For the real space method, the author focuses on the regular grid finite different (FD) method and the finite element (FE) method. These are the methods used mostly in material science simulation. As for chemical science, the predominant methods are still Gaussian basis method, and sometime the atomic orbital basis method. These two basis sets are localized in real space, and there is no indication that their roles in quantum chemical simulation will change anytime soon. The author focuses on the density functional theory (DFT), which is the

  17. Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

    International Nuclear Information System (INIS)

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

    2013-01-01

    We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn–Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating the charge density, the total energy, the Helmholtz free energy and the atomic forces (including both the Hellmann–Feynman force and the Pulay force) without using the eigenvalues and eigenvectors of the Kohn–Sham Hamiltonian. We also show how to update the chemical potential without using Kohn–Sham eigenvalues. The advantage of using PEXSI is that it has a computational complexity much lower than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEXSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEXSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEXSI are modest. This even makes it possible to perform Kohn–Sham DFT calculations for 10 000-atom nanotubes with a sequential implementation of the selected inversion algorithm. We also perform an accurate geometry optimization calculation on a truncated (8, 0) boron nitride nanotube system containing 1024 atoms. Numerical results indicate that the use of PEXSI does not lead to loss of the accuracy required in a practical DFT calculation. (paper)

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

    Energy Technology Data Exchange (ETDEWEB)

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

    2010-07-01

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

  19. Calculations of wavefunctions and energies of electron system in Coulomb potential by variational method without a basis set

    International Nuclear Information System (INIS)

    Bykov, V.P.; Gerasimov, A.V.

    1992-08-01

    A new variational method without a basis set for calculation of the eigenvalues and eigenfunctions of Hamiltonians is suggested. The expansion of this method for the Coulomb potentials is given. Calculation of the energy and charge distribution in the two-electron system for different values of the nuclear charge Z is made. It is shown that at small Z the Coulomb forces disintegrate the electron cloud into two clots. (author). 3 refs, 4 figs, 1 tab

  20. User's manual for EXALPHA (a code for calculating electronic properties of molecules). [Muscatel code, multiply scattered electron approximation

    Energy Technology Data Exchange (ETDEWEB)

    Jones, H.D.

    1976-06-01

    The EXALPHA procedures provide a simplified method for running the MUSCATEL computer code, which in turn is used for calculating electronic properties of simple molecules and atomic clusters, based on the multiply scattered electron approximation for the wave equations. The use of the EXALPHA procedures to set up a run of MUSCATEL is described.

  1. Density-density functionals and effective potentials in many-body electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, Fernando A.; Kent, Paul R.

    2008-01-01

    We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

  2. Eikonal calculation of electron-capture cross sections in collisions of H atoms with fast projectiles

    International Nuclear Information System (INIS)

    Ho, T.S.; Lieber, M.; Chan, F.T.

    1981-01-01

    We have employed the eikonal method to calculate the cross section for the capture of an electron into an arbitrary nl subshell in collisions between hydrogen atoms and fast projectiles. the projectiles were protons, C 6+ , O 8+ , and Fe 24+ . The energy ranges considered were 20--100 keV in the proton case, and 40--200 keV per nucleon in the other cases. These projectiles were selected because of their importance in fusion plasmas. For the highly charged case of Fe 24+ we found that our formulas, while exact, involved a high degree of cancellation and produced unreliable numerical results, so that a numerical integration of the penultimate formula was substituted. In the proton case agreement with recent experimental data is excellent

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

    Energy Technology Data Exchange (ETDEWEB)

    Guerrero, A. F., E-mail: afguerreror@uqvirtual.edu.co [Departamento de Física, Universidad Del Quindío Cra 15 # 12N Armenia, Quindío (Colombia); Mesa, J., E-mail: jmesa@ibb.unesp.br [Instituto de Biociências de Botucatu da UNESP Distrito de Rubião Jr. s/n°, 18618-000, Botucatu, SP (Brazil)

    2016-07-07

    Because of the behavior that charged particles have when they interact with biological material, proton therapy is shaping the future of radiation therapy in cancer treatment. The planning of radiation therapy is made up of several stages. The first one is the diagnostic image, in which you have an idea of the density, size and type of tumor being treated; to understand this it is important to know how the particles beam interacts with the tissue. In this work, by using de Lindhard formalism and the Y.R. Waghmare model for the charge distribution of the proton, the electronic stopping power (SP) for a proton beam interacting with a liquid water target in the range of proton energies 10{sup 1} eV - 10{sup 10} eV taking into account all the charge states is calculated.

  4. Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.

    Science.gov (United States)

    Tanaka, Shigenori; Mochizuki, Yuji; Komeiji, Yuto; Okiyama, Yoshio; Fukuzawa, Kaori

    2014-06-14

    Recent developments in the fragment molecular orbital (FMO) method for theoretical formulation, implementation, and application to nano and biomolecular systems are reviewed. The FMO method has enabled ab initio quantum-mechanical calculations for large molecular systems such as protein-ligand complexes at a reasonable computational cost in a parallelized way. There have been a wealth of application outcomes from the FMO method in the fields of biochemistry, medicinal chemistry and nanotechnology, in which the electron correlation effects play vital roles. With the aid of the advances in high-performance computing, the FMO method promises larger, faster, and more accurate simulations of biomolecular and related systems, including the descriptions of dynamical behaviors in solvent environments. The current status and future prospects of the FMO scheme are addressed in these contexts.

  5. On the representation of electron multiple elastic-scattering distributions for Monte Carlo calculations

    International Nuclear Information System (INIS)

    Kawrakow, I.; Bielajew, A.F.

    1998-01-01

    A new representation of elastic electron-nucleus (Coulomb) multiple-scattering distributions is developed. Using the screened Rutherford cross section with the Moliere screening parameter as an example, a simple analytic angular transformation of the Goudsmit-Saunderson multiple-scattering distribution accounts for most of the structure of the angular distribution leaving a residual 3-parameter (path-length, transformed angle and screening parameter) function that is reasonably slowly varying and suitable for rapid, accurate interpolation in a computer-intensive algorithm. The residual function is calculated numerically for a wide range of Moliere screening parameters and path-lengths suitable for use in a general-purpose condensed-history Monte Carlo code. Additionally, techniques are developed that allow the distributions to be scaled to account for energy loss. This new representation allows ''''on-the-fly'''' sampling of Goudsmit-Saunderson angular distributions in a screened Rutherford approximation suitable for class II condensed-history Monte Carlo codes. (orig.)

  6. Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.

    Science.gov (United States)

    Seibert, Jakob; Bannwarth, Christoph; Grimme, Stefan

    2017-08-30

    A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV-vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures from molecular dynamics (MD) simulations can be computed in a reasonable time frame on standard desktop computers. This way, nonequilibrium structure and conformational, as well as purely quantum mechanical effects like charge-transfer or exciton-coupling, are included. Different from other contemporary approaches, the entire system is treated quantum mechanically and neither fragmentation nor system-specific adjustment is necessary. Among the systems considered are a large DNA fragment, oligopeptides, and even entire proteins in an implicit solvent. We propose the method in tandem with experimental spectroscopy or X-ray studies for the elucidation of complex (bio)molecular structures including metallo-proteins like myoglobin.

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

    International Nuclear Information System (INIS)

    Long, Run; English, Niall J.; Mooney, Damian A.

    2010-01-01

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

  8. Ab initio theoretical calculations of the electronic excitation energies of small water clusters.

    Science.gov (United States)

    Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro

    2011-12-14

    A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.

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

    Directory of Open Access Journals (Sweden)

    Akihito Kikuchi

    2013-04-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Chauvin, C

    2005-11-15

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

  11. Large calculated electron-phonon interactions in La2-xMxCuO4

    International Nuclear Information System (INIS)

    Krakauer, H.; Pickett, W.E.; Cohen, R.E.

    1993-01-01

    Results of self-consistent linearized-augmented-plane-wave calculations within the local-density-functional approximation (LDA) are presented of the electron-phonon-induced linewidths and interaction strength of selected phonons in La 2-xMx CuO 4 at x=0.15. Through the use of a supercell geometry, rigid-ion-type approximations are avoided and the full electron-phonon matrix elements are determined from finite differences of the LDA potentials corresponding to frozen-in phonon at Γ X, and Z. At the X point, all fully symmetric A g modes (i.e., having the symmetry of the oxygen planar-breathing mode) as well as three modes having B 3g symmetry are examined. Small linewidths were found for the three B 3g modes, and moderate linewidths for the A g modes, the largest corresponding to ratios γ q,ν /ω q,ν =0.02 for the oxygen breathing and axial modes

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

    International Nuclear Information System (INIS)

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

    2008-01-01

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

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

    Energy Technology Data Exchange (ETDEWEB)

    Heilmann, D.B.

    2007-02-15

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

  14. The linearly scaling 3D fragment method for large scale electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Zhengji [National Energy Research Scientific Computing Center (NERSC) (United States); Meza, Juan; Shan Hongzhang; Strohmaier, Erich; Bailey, David; Wang Linwang [Computational Research Division, Lawrence Berkeley National Laboratory (United States); Lee, Byounghak, E-mail: ZZhao@lbl.go [Physics Department, Texas State University (United States)

    2009-07-01

    The linearly scaling three-dimensional fragment (LS3DF) method is an O(N) ab initio electronic structure method for large-scale nano material simulations. It is a divide-and-conquer approach with a novel patching scheme that effectively cancels out the artificial boundary effects, which exist in all divide-and-conquer schemes. This method has made ab initio simulations of thousand-atom nanosystems feasible in a couple of hours, while retaining essentially the same accuracy as the direct calculation methods. The LS3DF method won the 2008 ACM Gordon Bell Prize for algorithm innovation. Our code has reached 442 Tflop/s running on 147,456 processors on the Cray XT5 (Jaguar) at OLCF, and has been run on 163,840 processors on the Blue Gene/P (Intrepid) at ALCF, and has been applied to a system containing 36,000 atoms. In this paper, we will present the recent parallel performance results of this code, and will apply the method to asymmetric CdSe/CdS core/shell nanorods, which have potential applications in electronic devices and solar cells.

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

    International Nuclear Information System (INIS)

    Heilmann, D.B.

    2007-02-01

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

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

    KAUST Repository

    Yang, Hua; Cheng, Yingchun; Chen, Guifeng; Mi, Wenbo; Bai, Haili

    2013-01-01

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

  17. Poster - 20: Detector selection for commissioning of a Monte Carlo based electron dose calculation algorithm

    Energy Technology Data Exchange (ETDEWEB)

    Anusionwu, Princess [Medical Physics, CancerCare Manitoba, Winnipeg Canada (Canada); Department of Physics & Astronomy, University of Manitoba, Winnipeg Canada (Canada); Alpuche Aviles, Jorge E. [Medical Physics, CancerCare Manitoba, Winnipeg Canada (Canada); Pistorius, Stephen [Medical Physics, CancerCare Manitoba, Winnipeg Canada (Canada); Department of Physics & Astronomy, University of Manitoba, Winnipeg Canada (Canada); Department of Radiology, University of Manitoba, Winnipeg (Canada)

    2016-08-15

    Objective: Commissioning of a Monte Carlo based electron dose calculation algorithm requires percentage depth doses (PDDs) and beam profiles which can be measured with multiple detectors. Electron dosimetry is commonly performed with cylindrical chambers but parallel plate chambers and diodes can also be used. The purpose of this study was to determine the most appropriate detector to perform the commissioning measurements. Methods: PDDs and beam profiles were measured for beams with energies ranging from 6 MeV to 15 MeV and field sizes ranging from 6 cm × 6 cm to 40 cm × 40 cm. Detectors used included diodes, cylindrical and parallel plate ionization chambers. Beam profiles were measured in water (100 cm source to surface distance) and in air (95 cm source to detector distance). Results: PDDs for the cylindrical chambers were shallower (1.3 mm averaged over all energies and field sizes) than those measured with the parallel plate chambers and diodes. Surface doses measured with the diode and cylindrical chamber were on average larger by 1.6 % and 3% respectively than those of the parallel plate chamber. Profiles measured with a diode resulted in penumbra values smaller than those measured with the cylindrical chamber by 2 mm. Conclusion: The diode was selected as the most appropriate detector since PDDs agreed with those measured with parallel plate chambers (typically recommended for low energies) and results in sharper profiles. Unlike ion chambers, no corrections are needed to measure PDDs, making it more convenient to use.

  18. A first principle calculation of anisotropic elastic, mechanical and electronic properties of TiB

    Science.gov (United States)

    Zhang, Junqin; Zhao, Bin; Ma, Huihui; Wei, Qun; Yang, Yintang

    2018-04-01

    The structural, mechanical and electronic properties of the NaCl-type structure TiB are theoretically calculated based on the first principles. The density of states of TiB shows obvious density peaks at -0.70eV. Furthermore, there exists a pseudogap at 0.71eV to the right of the Fermi level. The calculated structural and mechanical parameters (i.e., bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal elastic anisotropy index) were in good agreement both with the previously reported experimental values and theoretical results at zero pressure. The mechanical stability criterion proves that TiB at zero pressure is mechanistically stable and exhibits ductility. The universal anisotropic index and the 3D graphics of Young's modulus are also given in this paper, which indicates that TiB is anisotropy under zero pressure. Moreover, the effects of applied pressures on the structural, mechanical and anisotropic elastic of TiB were studied in the range from 0 to 100GPa. It was found that ductility and anisotropy of TiB were enhanced with the increase of pressure.

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

    Directory of Open Access Journals (Sweden)

    Qiushi Zheng

    2017-02-01

    Full Text Available Vanadium-bearing muscovite is the most valuable component of stone coal, which is a unique source of vanadium manufacture in China. Numbers of experimental studies have been carried out to destroy the carrier muscovite’s structure for efficient extraction of vanadium. Hence, the vanadium location is necessary for exploring the essence of vanadium extraction. Although most infer that vanadium may substitute for trivalent aluminium (Al as the isomorphism in muscovite for the similar atomic radius, there is not enough experimental evidence and theoretical supports to accurately locate the vanadium site in muscovite. In this study, the muscovite model and optimal location of vanadium were calculated by density functional theory (DFT. We find that the vanadium prefers to substitute for the hexa-coordinated aluminum of muscovite for less deformation and lower substitution energy. Furthermore, the local geometry and relative electronic properties were calculated in detail. The basal theoretical research of muscovite contained with vanadium are reported for the first time. It will make a further influence on the technology development of vanadium extraction from stone coal.

  20. Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.

    Science.gov (United States)

    Mondal, Abhisek; Datta, Saumen

    2017-06-01

    Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  1. Variational treatment of electron-polyatomic-molecule scattering calculations using adaptive overset grids

    Science.gov (United States)

    Greenman, Loren; Lucchese, Robert R.; McCurdy, C. William

    2017-11-01

    The complex Kohn variational method for electron-polyatomic-molecule scattering is formulated using an overset-grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense atom-centered subgrids that allow the simultaneous spherical expansions of the wave function about multiple centers. Scattering boundary conditions are enforced by using a basis formed by the repeated application of the free-particle Green's function and potential Ĝ0+V ̂ on the overset grid in a Born-Arnoldi solution of the working equations. The theory is shown to be equivalent to a specific Padé approximant to the T matrix and has rapid convergence properties, in both the number of numerical basis functions employed and the number of partial waves employed in the spherical expansions. The method is demonstrated in calculations on methane and CF4 in the static-exchange approximation and compared in detail with calculations performed with the numerical Schwinger variational approach based on single-center expansions. An efficient procedure for operating with the free-particle Green's function and exchange operators (to which no approximation is made) is also described.

  2. Theoretical study using electronic structure calculations of uranium and cerium dioxides containing defects and impurities

    International Nuclear Information System (INIS)

    Shi, Lei

    2016-01-01

    Uranium dioxide (UO_2) is the most widely used nuclear fuel in existing nuclear reactors around the world. While in service for energy supply, UO_2 is submitted to the neutron flux and undergoes nuclear fission chain reactions, which create large number of fission products and point defects. The study of the behavior of the fission products and point defects is important to understand the fuel properties under irradiation. We conduct electronic structure calculations based on the density functional theory (DFT) to model this radiation damage at the atomic scale. The DFT+U method is used to describe the strong correlation of the 4f electrons of cerium and 5f electrons of uranium in the materials studied (UO_2, CeO_2 and (U, Ce)O_2). (U, Ce)O_2 is studied because it is considered as a low radioactive model material of mixed actinide oxides such as the MOX fuel (U, Pu)O_2 used in light water reactors and fast neutron reactors. Cerium dioxide (CeO_2) is studied to provide reference data of (U, Ce)O_2. We perform a DFT+U study of point defects and gaseous fission products (Xe and Kr) in CeO_2 and compare our results to the existing ones of UO_2. We study the bulk properties as well as the behavior of defects for (U, Ce)O_2, and compare our results to the ones of (U, Pu)O_2. Furthermore, for the study of defects in UO_2, methodological improvements are explored considering the spin-orbit coupling effect and the finite-size effect of the simulation supercell. (author) [fr

  3. Electronic structure of polycrystalline cadmium dichloride studied by X-ray spectroscopies and ab initio calculations

    International Nuclear Information System (INIS)

    Demchenko, I.N.; Chernyshova, M.; Stolte, W.C.; Speaks, D.T.; Derkachova, A.

    2012-01-01

    The electronic structure of cadmium dichloride has been studied by X-ray absorption near edge structure (XANES) and, for the first time, by resonant inelastic X-ray scattering (RIXS) at the Cl K edge. Good agreement was obtained between the non-resonant X-ray emission (XES) along with XANES experimental spectra and the calculated Cl 3p local partial density of states (DOS). The calculations were performed using the full-potential linearized-augmented-plane-wave with the local orbitals (FP-(L)APW l o) method utilized in the WIEN2k code. It was shown that the position of the RIXS band in CdCl 2 follows a linear dispersion according to the Raman–Stokes law if the excitation energy is tuned below the absorption threshold. The situation changes for core excitation above the photoabsorption threshold where the dispersion relation is split into two branches. The position of the resonant contribution does not depend on the excitation energy, while the excitonic sideband follows the Raman–Stoke law. Combined XANES and RIXS measurements compared to calculated band structure allowed us to determine the direct band gap of CdCl 2 to be at 5.7 ± 0.05 eV. -- Highlights: ► XANES at the K edge of Cl and related emission KV band interpreted within the ab initio DFT formalism. ► Two dominant contributions observed in RIXS data: the resonant and the excitonic ones. ► The dispersion relation below the absorption threshold follows Raman–Stokes law. ► Dispersion above the threshold splits into two qualitatively different relations. ► Overlapping of XAS spectrum with RIXS one makes possible to estimate direct band gap value to be 5.7 eV.

  4. Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations

    OpenAIRE

    Folegati, P.; Makkonen, I.; Ferragut, R.; Puska, Martti J.

    2007-01-01

    Electron-positron momentum distributions measured by the coincidence Doppler broadening method can be used in the chemical analysis of the annihilation environment, typically a vacancy-impurity complex in a solid. In the present work, we study possibilities for a quantitative analysis, i.e., for distinguishing the average numbers of different atomic species around the defect. First-principles electronic structure calculations self-consistently determining electron and positron densities and i...

  5. DFT calculations on electronic properties of ZnO thin films deposited by spray pyrolysis

    Energy Technology Data Exchange (ETDEWEB)

    Cordeiro, J.M.; Reynoso, V.C.; Azevedo, D.H.M. [Universidade Estadual Paulista Julio de Mesquita Filho (UNESP), SP (Brazil)

    2016-07-01

    Full text: Introduction - Thin films of Zinc oxide (ZnO) has a wide range of technological applications, as transparent conducting electrodes in solar cells, flat panel displays, and sensors, for example. More recently applications in optoelectronics, like light emitter diodes and laser diodes, due to its large band gap, are been explored. Studies of ZnO thin films are important for these applications. Methodology - In this study thin films of ZnO have been deposited by spray pyrolysis on glass substrate. The films were characterized by XRD and UV-VIS techniques and the electronic properties as a function of the film thickness have been investigated by DFT calculations with B3LYP hybrid potential implemented in the CRYSTAL09 code. Results - The diffractograms obtained for the ZnO thin films as a function of the thickness are shown. The films exhibit a hexagonal wurtzite structure with preferred c-axis orientation in (002) direction of ZnO crystal. A quantum mechanical approach based on the periodic Density Functional Theory (DFT), with B3LYP hybrid potential was used to investigate the electronic structure of the films as a function of the thickness. The CRYSTAL09 code has been used for the calculations on the wurtzite hexagonal structure of ZnO - spatial group P63mc. For optimizing the geometry of the pure ZnO crystal, the experimental lattice parameters were got as follows: a= 0.325 nm, b= 0.325 nm, c= 0.5207 nm with c/a= 1.602. Considering to the calculations of the band structure, it is suggested that the semiconducting properties of ZnO arises from the overlapping of the 4s orbital of the conducting band of Zn and the 2p orbital of the top of valence band of O. Conclusions - The structure of ZnO thin film deposited on glass substrate present preferential orientation in (002) direction. Variation in the optical properties as a function of the film thickness was observed. The band gap energy was determined from optical analysis to be ∼ 3.27 eV. The refractive

  6. Generalized eMC implementation for Monte Carlo dose calculation of electron beams from different machine types.

    Science.gov (United States)

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

    2013-05-07

    The electron Monte Carlo (eMC) dose calculation algorithm available in the Eclipse treatment planning system (Varian Medical Systems) is based on the macro MC method and uses a beam model applicable to Varian linear accelerators. This leads to limitations in accuracy if eMC is applied to non-Varian machines. In this work eMC is generalized to also allow accurate dose calculations for electron beams from Elekta and Siemens accelerators. First, changes made in the previous study to use eMC for low electron beam energies of Varian accelerators are applied. Then, a generalized beam model is developed using a main electron source and a main photon source representing electrons and photons from the scattering foil, respectively, an edge source of electrons, a transmission source of photons and a line source of electrons and photons representing the particles from the scrapers or inserts and head scatter radiation. Regarding the macro MC dose calculation algorithm, the transport code of the secondary particles is improved. The macro MC dose calculations are validated with corresponding dose calculations using EGSnrc in homogeneous and inhomogeneous phantoms. The validation of the generalized eMC is carried out by comparing calculated and measured dose distributions in water for Varian, Elekta and Siemens machines for a variety of beam energies, applicator sizes and SSDs. The comparisons are performed in units of cGy per MU. Overall, a general agreement between calculated and measured dose distributions for all machine types and all combinations of parameters investigated is found to be within 2% or 2 mm. The results of the dose comparisons suggest that the generalized eMC is now suitable to calculate dose distributions for Varian, Elekta and Siemens linear accelerators with sufficient accuracy in the range of the investigated combinations of beam energies, applicator sizes and SSDs.

  7. R-matrix calculations for electron-impact excitation of C(+), N(2+), and O(3+) including fine structure

    Science.gov (United States)

    Luo, D.; Pradhan, A. K.

    1990-01-01

    The new R-matrix package for comprehensive close-coupling calculations for electron scattering with the first three ions in the boron isoelectronic sequence, the astrophysically significant C(+), N(2+), and O(3+), is presented. The collision strengths are calculated in the LS coupling approximation, as well as in pair-coupling scheme, for the transitions among the fine-structure sublevels. Calculations are carried out at a large number of energies in order to study the detailed effects of autoionizing resonances.

  8. Cross-section and rate coefficient calculation for electron impact excitation, ionisation and dissociation of H2 and OH molecules

    International Nuclear Information System (INIS)

    Riahi, R.; Ben Lakhdar, Z.; Teulet, Ph.; Gleizes, A.

    2006-01-01

    The weighted total cross-sections (WTCS) theory is used to calculate electron impact excitation, ionization and dissociation cross-sections and rate coefficients of OH, H 2 , OH + , H 2 + , OH - and H 2 - diatomic molecules in the temperature range 1500-15000 K. Calculations are performed for H 2 (X, B, C), OH(X, A, B), H 2 + (X), OH + (X, a, A, b, c), H 2 - (X) and OH - (X) electronic states for which Dunham coefficients are available. Rate coefficients are calculated from WTCS assuming Maxwellian energy distribution functions for electrons and heavy particles. One and 2 temperatures (θ e and θ g respectively for electron and heavy particles kinetic temperatures) results are presented and fitting parameters (a, b and c) are given for each reaction rate coefficient: k(θ) a(θ b )exp(-c/θ). (authors)

  9. PetaScale calculations of the electronic structures of nanostructures with hundreds of thousands of processors

    International Nuclear Information System (INIS)

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

    2006-01-01

    Density functional theory (DFT) is the most widely used ab initio method in material simulations. It accounts for 75% of the NERSC allocation time in the material science category. The DFT can be used to calculate the electronic structure, the charge density, the total energy and the atomic forces of a material system. With the advance of the HPC power and new algorithms, DFT can now be used to study thousand atom systems in some limited ways (e.g, a single selfconsistent calculation without atomic relaxation). But there are many problems which either requires much larger systems (e.g, >100,000 atoms), or many total energy calculation steps (e.g. for molecular dynamics or atomic relaxations). Examples include: grain boundary, dislocation energies and atomic structures, impurity transport and clustering in semiconductors, nanostructure growth, electronic structures of nanostructures and their internal electric fields. Due to the O(N 3 ) scaling of the conventional DFT algorithms (as implemented in codes like Qbox, Paratec, Petots), these problems are beyond the reach even for petascale computers. As the proposed petascale computers might have millions of processors, new computational paradigms and algorithms are needed to solve the above large scale problems. In particular, O(N) scaling algorithms with parallelization capability up to millions of processors are needed. For a large material science problem, a natural approach to achieve this goal is by divide-and-conquer method: to spatially divide the system into many small pieces, and solve each piece by a small local group of processors. This solves the O(N) scaling and the parallelization problem at the same time. However, the challenge of this approach is for how to divide the system into small pieces and how to patch them up without the trace of the spatial division. Here, we present a linear scaling 3 dimensional fragment (LS3DF) method which uses a novel division-patching scheme that cancels out the

  10. Monte Carlo Simulation for Neptun 10 PC medical linear accelerator and calculations of electron beam parameters

    International Nuclear Information System (INIS)

    Bahreyni Toossi, M.T.; Hashemi, S.M.; Momen Nezhad, M.

    2008-01-01

    In recent decades, cancer has been one of the main ever increasing causes of death in developed countries. In order to fulfill the aforementioned considerations different techniques have been used, one of which is Monte Carlo simulation technique. High accuracy of the Monte Carlo simulation has been one of the main reason for its wide spread application. In this study, MCNP-4C code was employed to simulate electron mode of the Neptun 10 PC Linac, dosimetric quantities for conventional fields have also been both measured and calculated. Although Neptun 10 PC Linac is no longer licensed for installation in European and some other countries but regrettably nearly 10 of them have been installed in different centers around the country and are in operation. Therefore, in this circumstance, to improve the accuracy of treatment planning, Monte Carlo simulation for Neptun 10 PC was recognized as a necessity. Simulated and measured values of depth dose curves, off axis dose distributions for 6 , 8 and 10 MeV electrons applied for four different size fields, 6 x 6 cm 2 , 10 x 10 cm 2 , 15 x 15 cm 2 and 20 x 20 cm 2 were obtained. The measurements were carried out by a Welhofer-Scanditronix dose scanning system, Semiconductor Detector and Ionization Chamber. The results of this study have revealed that the values of two main dosimetric quantities depth dose curves and off axis dose distributions, acquired by MCNP-4C simulation and the corresponding values achieved by direct measurements are in a very good agreement (within 1% to 2% difference). In general, very good consistency of simulated and measured results, is a good proof that the goal of this work has been accomplished. In other word where measurements of some parameters are not practically achievable, MCNP-4C simulation can be implemented confidently. (author)

  11. Calculation of induced current densities for humans by magnetic fields from electronic article surveillance devices

    Science.gov (United States)

    Gandhi, Om P.; Kang, Gang

    2001-11-01

    This paper illustrates the use of the impedance method to calculate the electric fields and current densities induced in millimetre resolution anatomic models of the human body, namely an adult and 10- and 5-year-old children, for exposure to nonuniform magnetic fields typical of two assumed but representative electronic article surveillance (EAS) devices at 1 and 30 kHz, respectively. The devices assumed for the calculations are a solenoid type magnetic deactivator used at store checkouts and a pass-by panel-type EAS system consisting of two overlapping rectangular current-carrying coils used at entry and exit from a store. The impedance method code is modified to obtain induced current densities averaged over a cross section of 1 cm2 perpendicular to the direction of induced currents. This is done to compare the peak current densities with the limits or the basic restrictions given in the ICNIRP safety guidelines. Because of the stronger magnetic fields at lower heights for both the assumed devices, the peak 1 cm2 area-averaged current densities for the CNS tissues such as the brain and the spinal cord are increasingly larger for smaller models and are the highest for the model of the 5-year-old child. For both the EAS devices, the maximum 1 cm2 area-averaged current densities for the brain of the model of the adult are lower than the ICNIRP safety guideline, but may approach or exceed the ICNIRP basic restrictions for models of 10- and 5-year-old children if sufficiently strong magnetic fields are used.

  12. Calculation of induced current densities for humans by magnetic fields from electronic article surveillance devices.

    Science.gov (United States)

    Gandhi, O P; Kang, G

    2001-11-01

    This paper illustrates the use of the impedance method to calculate the electric fields and current densities induced in millimetre resolution anatomic models of the human body, namely an adult and 10- and 5-year-old children, for exposure to nonuniform magnetic fields typical of two assumed but representative electronic article surveillance (EAS) devices at 1 and 30 kHz, respectively. The devices assumed for the calculations are a solenoid type magnetic deactivator used at store checkouts and a pass-by panel-type EAS system consisting of two overlapping rectangular current-carrying coils used at entry and exit from a store. The impedance method code is modified to obtain induced current densities averaged over a cross section of 1 cm2 perpendicular to the direction of induced currents. This is done to compare the peak current densities with the limits or the basic restrictions given in the ICNIRP safety guidelines. Because of the stronger magnetic fields at lower heights for both the assumed devices, the peak 1 cm2 area-averaged current densities for the CNS tissues such as the brain and the spinal cord are increasingly larger for smaller models and are the highest for the model of the 5-year-old child. For both the EAS devices, the maximum 1 cm2 area-averaged current densities for the brain of the model of the adult are lower than the ICNIRP safety guideline, but may approach or exceed the ICNIRP basic restrictions for models of 10- and 5-year-old children if sufficiently strong magnetic fields are used.

  13. Electronic structure of O-doped SiGe calculated by DFT + U method

    Science.gov (United States)

    Zhao, Zong-Yan; Yang, Wen; Yang, Pei-Zhi

    2016-12-01

    To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe (including: bulk, (001) surface, and (110) surface) are calculated by DFT + U method in the present work. The calculated results are as follows. (i) The (110) surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. (ii) For O interstitial doping on SiGe (110) surface, the existences of energy states caused by O doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. (iii) The finding about decreased surface work function of O-doped SiGe (110) surface can confirm previous experimental observations. (iv) In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar cells in the future. Project supported by the Natural Science Foundation of Yunnan Province, China (Grant No. 2015FB123), the 18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project, China (Grant No. 2015HB015), and the National Natural Science Foundation of China (Grant No. U1037604).

  14. Verification of EPA's ''Preliminary Remediation Goals for radionuclides'' (PRG) electronic calculator

    Energy Technology Data Exchange (ETDEWEB)

    Jannik, Tim [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL); Stagich, Brooke [Savannah River Site (SRS), Aiken, SC (United States). Savannah River National Lab. (SRNL)

    2015-08-28

    The U.S. Environmental Protection Agency (EPA) requested an external, independent verification study of their updated “Preliminary Remediation Goals for Radionuclides” (PRG) electronic calculator. The calculator provides PRGs for radionuclides that are used as a screening tool at Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA) and Resource Conservation and Recovery Act (RCRA) sites. These risk-based PRGs establish concentration limits under specific exposure scenarios. The purpose of this verification study is to determine that the calculator has no inherit numerical problems with obtaining solutions as well as to ensure that the equations are programmed correctly. There are 167 equations used in the calculator. To verify the calculator, all equations for each of seven receptor types (resident, construction worker, outdoor and indoor worker, recreator, farmer, and composite worker) were hand calculated using the default parameters. The same four radionuclides (Am-241, Co-60, H-3, and Pu-238) were used for each calculation for consistency throughout.

  15. Application of Electron Structure Calculations to the Migration of Oxygen through a Perovskite Membrane

    Science.gov (United States)

    Wood, Douglas A.

    The focus of this thesis is the application of electron structure calculations, particularly density functional theory, to the analysis of the process by which oxygen is able to migrate through a perovskite crystal. This property creates the possibility of using perovskite membranes to separate oxygen from air. This could be applied to the generation of syngas directly from natural gas without the need for a separate air separation unit. A perovskite has the nominal formula ABO3 where A is a rare earth type cation and B is a transition type cation. The structure consists of the B cations arranged in a cube with the A cation in the center. The oxygen ions are located at the midpoint of each B-B cube edge and form an octahedron centered on each B cation. Any real perovskite crystal will contain a certain fraction of vacancies at the oxygen sites. Oxygen migrates through the crystal by jumping from a neighboring site to the vacancy. The permeability of the crystal is thus a function of the concentration of vacancies and the activation energy of the jump from a neighboring site to the vacancy. These properties can be modified by adding dopants for the A and B cations. The literature contains a substantial amount of experimental work on the effect of such dopants. The overall migration process can be divided into components (i) the concentration of oxygen vacancies, (ii) the activation energy for a neighboring on-site oxygen atom to jump to the vacant site, (iii) the concentration of surface vacancies, and (iv) the processes by which oxygen ions transfer back and forth between the perovskite surface and the contiguous vapor space. Using SrTiO3 and LaCoO3 as model compounds, DFT calculations have been used to (i) calculate various properties of the perovskite crystal, (ii) estimate the activation energy of a jump between an occupied oxygen site and an adjacent vacant oxygen site, (iii) predict the effects of various dopants at the A and B site and (iv) analyze the

  16. Quantum Monte Carlo calculation of the Fermi-liquid parameters in the two-dimensional electron gas

    International Nuclear Information System (INIS)

    Kwon, Y.; Ceperley, D.M.; Martin, R.M.

    1994-01-01

    Excitations of the two-dimensional electron gas, including many-body effects, are calculated with a variational Monte Carlo method. Correlated sampling is introduced to calculate small energy differences between different excitations. The usual pair-product (Slater-Jastrow) trial wave function is found to lack certain correlations entirely so that backflow correlation is crucial. From the excitation energies calculated here, we determine Fermi-liquid parameters and related physical quantities such as the effective mass and the Lande g factor of the system. Our results for the effective mass are compared with previous analytic calculations

  17. Implementing displacement damage calculations for electrons and gamma rays in the Particle and Heavy-Ion Transport code System

    Science.gov (United States)

    Iwamoto, Yosuke

    2018-03-01

    In this study, the Monte Carlo displacement damage calculation method in the Particle and Heavy-Ion Transport code System (PHITS) was improved to calculate displacements per atom (DPA) values due to irradiation by electrons (or positrons) and gamma rays. For the damage due to electrons and gamma rays, PHITS simulates electromagnetic cascades using the Electron Gamma Shower version 5 (EGS5) algorithm and calculates DPA values using the recoil energies and the McKinley-Feshbach cross section. A comparison of DPA values calculated by PHITS and the Monte Carlo assisted Classical Method (MCCM) reveals that they were in good agreement for gamma-ray irradiations of silicon and iron at energies that were less than 10 MeV. Above 10 MeV, PHITS can calculate DPA values not only for electrons but also for charged particles produced by photonuclear reactions. In DPA depth distributions under electron and gamma-ray irradiations, build-up effects can be observed near the target's surface. For irradiation of 90-cm-thick carbon by protons with energies of more than 30 GeV, the ratio of the secondary electron DPA values to the total DPA values is more than 10% and increases with an increase in incident energy. In summary, PHITS can calculate DPA values for all particles and materials over a wide energy range between 1 keV and 1 TeV for electrons, gamma rays, and charged particles and between 10-5 eV and 1 TeV for neutrons.

  18. Continuous affine processes

    DEFF Research Database (Denmark)

    Buchardt, Kristian

    2016-01-01

    Affine processes possess the property that expectations of exponential affine transformations are given by a set of Riccati differential equations, which is the main feature of this popular class of processes. In this paper we generalise these results for expectations of more general transformati...

  19. The electronic properties of phosphorus-doped GaN nanowires from first-principle calculations

    International Nuclear Information System (INIS)

    Fu, Nannan; Li, Enling; Cui, Zhen; Ma, Deming; Wang, Wei; Zhang, Yulong; Song, Sha; Lin, Jie

    2014-01-01

    Highlights: • The P impurities tend to enrich at the surface of GaN nanowires. • The lattice parameters of GaN nanowires are changed by the P impurity. • Donor impurity level appears when the P impurity substitutes for the Ga atom. • The band gap decreases slightly when the P impurity substitutes for the N atom. - Abstract: The electronic properties of phosphorus-doped unsaturated and saturated gallium nitride (GaN) nanowires have been investigated from first-principles using the ultrasoft pseudopotential method. The results of these calculations indicate that the P impurities are enriched at the surface of gallium nitride nanowires, and that the structural symmetry of GaN nanowires is broken due to changes in the lattice parameters. When the P impurity substitutes for the Ga atom, the width of band gap increases at the Γ point, a donor impurity level appears in the band gap, and the P impurity and adjacent N atoms exists covalent interaction. Moreover, when the P impurity substitutes for the N atom, the width of the band gap decreases slightly at the Γ point, there is no obvious impurity level in the band gap, and P–Ga covalent bonds are formed, including those composed of ionic bonds. These conclusions indicate that the incorporation of P impurities can improve the field emission performance of GaN nanowires, which is consistent with the experimental results

  20. Thiobenzamide: Structure of a free molecule as studied by gas electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Kolesnikova, Inna N.; Putkov, Andrei E.; Rykov, Anatolii N.; Shishkov, Igor F.

    2018-06-01

    The equilibrium (re) molecular structure of thiobenzamide along with rh1 structure has been determined in gas phase using gas electron-diffraction (GED) at about 127 °C and quantum-chemical calculations (QC). Rovibrational distance corrections to the thermal averaged GED structure have been computed with anharmonic force constants obtained at the MP2/cc-pVTZ level of theory. According to the results of GED and QC thiobenzamide exists as mixture of two non-planar enantiomers of C1 symmetry. The selected equilibrium geometrical parameters of thiobenzamide (re, Å and ∠e, deg) are the following: (Cdbnd S) = 1.641(4), (Csbnd N) = 1.352(2), (Csbnd C) = 1.478(9), (Cdbnd C)av = 1.395(2), CCN = 114.7(5), CCS = 123.4(5), C2C1C7S = 31(4), C6C1C7N = 29(4). The structure of thiobenzamide in the gas phase is markedly different to that in the literature for the single crystal. The differences between the gas and the solid structures are ascribed to the presence of intermolecular hydrogen bonding in the solid phase.

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

    Science.gov (United States)

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

    2015-06-01

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

  2. The electronic properties of phosphorus-doped GaN nanowires from first-principle calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Nannan; Li, Enling, E-mail: Lienling@xaut.edu.cn; Cui, Zhen; Ma, Deming; Wang, Wei; Zhang, Yulong; Song, Sha; Lin, Jie

    2014-05-01

    Highlights: • The P impurities tend to enrich at the surface of GaN nanowires. • The lattice parameters of GaN nanowires are changed by the P impurity. • Donor impurity level appears when the P impurity substitutes for the Ga atom. • The band gap decreases slightly when the P impurity substitutes for the N atom. - Abstract: The electronic properties of phosphorus-doped unsaturated and saturated gallium nitride (GaN) nanowires have been investigated from first-principles using the ultrasoft pseudopotential method. The results of these calculations indicate that the P impurities are enriched at the surface of gallium nitride nanowires, and that the structural symmetry of GaN nanowires is broken due to changes in the lattice parameters. When the P impurity substitutes for the Ga atom, the width of band gap increases at the Γ point, a donor impurity level appears in the band gap, and the P impurity and adjacent N atoms exists covalent interaction. Moreover, when the P impurity substitutes for the N atom, the width of the band gap decreases slightly at the Γ point, there is no obvious impurity level in the band gap, and P–Ga covalent bonds are formed, including those composed of ionic bonds. These conclusions indicate that the incorporation of P impurities can improve the field emission performance of GaN nanowires, which is consistent with the experimental results.

  3. Examining real-time time-dependent density functional theory nonequilibrium simulations for the calculation of electronic stopping power

    Science.gov (United States)

    Yost, Dillon C.; Yao, Yi; Kanai, Yosuke

    2017-09-01

    In ion irradiation processes, electronic stopping power describes the energy transfer rate from the irradiating ion to the target material's electrons. Due to the scarcity and significant uncertainties in experimental electronic stopping power data for materials beyond simple solids, there has been growing interest in the use of first-principles theory for calculating electronic stopping power. In recent years, advances in high-performance computing have opened the door to fully first-principles nonequilibrium simulations based on real-time time-dependent density functional theory (RT-TDDFT). While it has been demonstrated that the RT-TDDFT approach is capable of predicting electronic stopping power for a wide range of condensed matter systems, there has yet to be an exhaustive examination of the physical and numerical approximations involved and their effects on the calculated stopping power. We discuss the results of such a study for crystalline silicon with protons as irradiating ions. We examine the influences of key approximations in RT-TDDFT nonequilibrium simulations on the calculated electronic stopping power, including approximations related to basis sets, finite size effects, exchange-correlation approximation, pseudopotentials, and more. Finally, we propose a simple and efficient correction scheme to account for the contribution from core-electron excitations to the stopping power, as it was found to be significant for large proton velocities.

  4. Compilation of the calculation elements of the electronic equipments reliability; Recueil des elements de calcul de la fiabilite des equipements electroniques

    Energy Technology Data Exchange (ETDEWEB)

    Lefevre, R.; D' Harcourt, A.; Dupuy, G. [Commissariat a l' Energie Atomique, Saclay (France). Centre d' Etudes Nucleaires

    1968-07-01

    The aim of this work is to allow the practical execution of the estimated calculation of the electronic devices reliability and to standardize the source and the approach of the calculations while giving a systematic character to their execution mode. The systematic character of the calculations allows a comparison of the reliability of different materials and a rapid control of the calculations validity; at last, it brings out the use conditions of all the components of a set. A reliability calculation made according to the method described here reveals: -components badly used -the relative influence on the reliability of the set, of a component or a components group taking into account of the number, of the characteristics and of the use of these ones. At last, the results of the calculation allows to organize the exploitation (availability) and the maintenance (staff, stock of components) of the materials. The failure rates given in this book are only relating to the components service-life and do not correspond to precocious failures. (authors) [French] L'objet du present recueil est d'une part de permettre l'execution pratique du calcul previsionnel de la fiabilite des equipements electroniques et d'autre part d'uniformiser l'origine et la presentation de calculs en donnant un caractere systematique a leur mode d'execution. Le caractere systematique des calculs permet une comparaison de la fiabilite de differents materiels et un controle rapide de la validite des calculs; enfin il met en relief les conditions d'utilisation de tous les composants d'un ensemble. Un calcul de fiabilite realise selon la methode preconise par ce document permet la mise en evidence: -des composants mal utilises -de l'influence relative sur la fiabilite de l'ensemble, d'un composant ou d'un groupe de composants compte tenu du nombre, des caracteristiques et de l'utilisation de ceux-ci. Enfin, les resultats du

  5. Calculation of inelastic mean free path and stopping power for electrons in solids from an optical-data model

    International Nuclear Information System (INIS)

    Fernandez-Varea, J.M.; Mayol, R.; Salvat, F.; Liljequist, D.

    1992-11-01

    The numerical calculation of electron inelastic mean free path and stopping power from an optical-data model recently proposed by Fernandez-Varea et al. is described in detail. Explicit expressions for the one-electron total cross sections of the two-modes model of the free-electron gas and the δ-oscillator are derived. The inelastic mean free path and the stopping power are obtained as integrals of these one-electron total cross sections weighted by the optical as integrals of these one-electron total cross sections weighted by the optical oscillator strength. The integrals can be easily evaluated, with a selected accuracy, by using the FORTRAN 77 subroutine GABQ described here, which implements a 20-points Gauss adaptive bipartition quadrature method. Source listings of FORTRAN 77 subroutines to compute the one-electron total cross sections are also given

  6. Electron fluence to dose equivalent conversion factors calculated with EGS3 for electrons and positrons with energies from 100 keV to 20 GeV

    International Nuclear Information System (INIS)

    Rogers, D.W.O.

    1983-01-01

    At NRC the general purpose Monte-Carlo electron-photon transport code EGS3 is being applied to a variety of radiation dosimetry problems. To test its accuracy at low energies a detailed set of depth-dose curves for electrons and photons has been generated and compared to previous calculations. It was found that by changing the default step-size algorithm in EGS3, significant changes were obtained for incident electron beam cases. It was found that restricting the step-size to a 4% energy loss was appropriate below incident electron beam energies of 10 MeV. With this change, the calculated depth-dose curves were found to be in reasonable agreement with other calculations right down to incident electron energies of 100 keV although small (less than or equal to 10%) but persistent discrepancies with the NBS code ETRAN were obtained. EGS3 predicts higher initial dose and shorter range than ETRAN. These discrepancies are typical of a wide range of energies as is the better agreement with the results of Nahum. Data is presented for the electron fluence to maximal dose equivalent in a 30 cm thick slab of ICRU 4-element tissue irradiated by broad parallel beams of electrons incident normal to the surface. On their own, these values only give an indication of the dose equivalent expected from a spectrum of electrons since one needs to fold the spectrum maximal dose equivalent value. Calculations have also been done for incident positron beams. Despite the large statistical uncertainties, maximal dose equivalent although their values are 5 to 10% lower in a band around 10 MeV

  7. A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA

    Directory of Open Access Journals (Sweden)

    M. V. Tchernycheva

    2017-01-01

    Full Text Available Subject of Research. The paper deals with development outcomes for creation method of one-electron wave functions of complex atoms, relatively simple, symmetrical for all atom electrons and free from hard computations. The accuracy and resource intensity of the approach are focused on systematic calculations of cross sections and rate constants of elementary processes of inelastic collisions of atoms or molecules with electrons (ionization, excitation, excitation transfer, and others. Method. The method is based on a set of two iterative processes. At the first iteration step the Schrödinger equation was solved numerically for the radial parts of the electron wave functions in the potential of the atomic core self-consistent field. At the second iteration step the new approximationfor the atomic core field is created that uses found solutions for all one-electron wave functions. The solution optimization for described multiparameter problem is achieved by the use of genetic algorithm. The suitability of the developed method was verified by comparing the calculation results with numerous data on the energies of atoms in the ground and excited states. Main Results. We have created the run-time version of the program for creation of sets of one-electron wave functions and calculation of the cross sections and constants of collisional transition rates in the first Born approximation. The priori available information about binding energies of the electrons for any many-particle system for creation of semi-empirical refined solutions for the one-electron wave functions can be considered at any step of this procedure. Practical Relevance. The proposed solution enables a simple and rapid preparation of input data for the numerical simulation of nonlocal gas discharge plasma. The approach is focused on the calculation of discharges in complex gas mixtures requiring inclusion in the model of a large number of elementary collisional and radiation

  8. High resolution electron energy loss spectroscopy of clean and hydrogen covered Si(001) surfaces: first principles calculations.

    Science.gov (United States)

    Patterson, C H

    2012-09-07

    Surface phonons, conductivities, and loss functions are calculated for reconstructed (2×1), p(2×2) and c(4×2) clean Si(001) surfaces, and (2×1) H and D covered Si(001) surfaces. Surface conductivities perpendicular to the surface are significantly smaller than conductivities parallel to the surface. The surface loss function is compared to high resolution electron energy loss measurements. There is good agreement between calculated loss functions and experiment for H and D covered surfaces. However, agreement between experimental data from different groups and between theory and experiment is poor for clean Si(001) surfaces. Formalisms for calculating electron energy loss spectra are reviewed and the mechanism of electron energy losses to surface vibrations is discussed.

  9. Calculations of time-of-flight aberrations in practical electrostatic electron lenses using the differential algebraic method

    International Nuclear Information System (INIS)

    Kang, Yongfeng; Zhao, Jingyi; Tang, Tiantong

    2013-01-01

    The high order time-of-flight (TOF) aberrations in a practical electrostatic electron lens are calculated using the differential algebraic (DA) method. The electrostatic fields of the electrostatic lens, which are calculated by the FEM methods, are in the form of discrete arrays. Thus, the proposed DA method is applicable for engineering designs, and programs are written to compute up to fifth order TOF aberrations of practical electrostatic electron lenses. An example is given, and TOF aberrations up to the fifth order are calculated. It is proven that the numerical results for the electrostatic fields in the form of discrete arrays have a good accuracy compared with the theoretical solutions. The accuracy is limited only by the accuracy of the numerical computation of the fields and the numerical computation algorithms for interpolation and integration. Finally, a practical electrostatic electron lens is analysed and discussed as an example.

  10. Calculation and analysis of the mobility and diffusion coefficient of thermal electrons in methane/air premixed flames

    KAUST Repository

    Bisetti, Fabrizio

    2012-12-01

    Simulations of ion and electron transport in flames routinely adopt plasma fluid models, which require transport coefficients to compute the mass flux of charged species. In this work, the mobility and diffusion coefficient of thermal electrons in atmospheric premixed methane/air flames are calculated and analyzed. The electron mobility is highest in the unburnt region, decreasing more than threefold across the flame due to mixture composition effects related to the presence of water vapor. Mobility is found to be largely independent of equivalence ratio and approximately equal to 0.4m 2V -1s -1 in the reaction zone and burnt region. The methodology and results presented enable accurate and computationally inexpensive calculations of transport properties of thermal electrons for use in numerical simulations of charged species transport in flames. © 2012 The Combustion Institute.

  11. Improved calculations of the electronic and nuclear energy losses for light ions penetrating H and He targets at intermediate velocities

    Energy Technology Data Exchange (ETDEWEB)

    Grande, P.L. [Rio Grande do Sul Univ., Porto Alegre, RS (Brazil). Inst. de Fisica; Schiwietz, G. [Hahn-Meitner-Institut Berlin GmbH (Germany). Dept. FD

    1994-06-01

    A review is given on the use of the coupled-channel method to calculate the electronic and nuclear energy loss of ions penetrating the matter. This first principle calculation based on an expansion of the time dependent electronic wavefunction in terms of atomic orbitals has been applied to evaluate the impact parameter dependence of the electronic energy loss, the stopping cross-section and the fluctuation is energy loss of ions colliding with H and He atoms at energies of 10 keV/amu to 500 keV/amu. The results have been compared to experimental data as well as to others existing models, local density approximation in an electron gas target, harmonic oscillator target treatment and first order plane-wave-Born approximation. (author). 63 refs, 11 figs.

  12. TU-F-CAMPUS-T-05: A Cloud-Based Monte Carlo Dose Calculation for Electron Cutout Factors

    Energy Technology Data Exchange (ETDEWEB)

    Mitchell, T; Bush, K [Stanford School of Medicine, Stanford, CA (United States)

    2015-06-15

    Purpose: For electron cutouts of smaller sizes, it is necessary to verify electron cutout factors due to perturbations in electron scattering. Often, this requires a physical measurement using a small ion chamber, diode, or film. The purpose of this study is to develop a fast Monte Carlo based dose calculation framework that requires only a smart phone photograph of the cutout and specification of the SSD and energy to determine the electron cutout factor, with the ultimate goal of making this cloud-based calculation widely available to the medical physics community. Methods: The algorithm uses a pattern recognition technique to identify the corners of the cutout in the photograph as shown in Figure 1. It then corrects for variations in perspective, scaling, and translation of the photograph introduced by the user’s positioning of the camera. Blob detection is used to identify the portions of the cutout which comprise the aperture and the portions which are cutout material. This information is then used define physical densities of the voxels used in the Monte Carlo dose calculation algorithm as shown in Figure 2, and select a particle source from a pre-computed library of phase-spaces scored above the cutout. The electron cutout factor is obtained by taking a ratio of the maximum dose delivered with the cutout in place to the dose delivered under calibration/reference conditions. Results: The algorithm has been shown to successfully identify all necessary features of the electron cutout to perform the calculation. Subsequent testing will be performed to compare the Monte Carlo results with a physical measurement. Conclusion: A simple, cloud-based method of calculating electron cutout factors could eliminate the need for physical measurements and substantially reduce the time required to properly assure accurate dose delivery.

  13. Test calculations of photoneutrons emission from surface of uranium sphere irradiated by 28 MeV electrons

    International Nuclear Information System (INIS)

    Blokhin, A.I.; Degtyarev, I.I.

    2002-01-01

    In this paper the results of physical verification for the BOFOD photonuclear data files are reported, available for the uranium isotopes U 235 , U 238 . These results were compared with calculated data by the parameterization driven model of photonuclear reaction and experimental data. Experimental data of photoneutron yields from surface of uranium sphere irradiated by 28 MeV electrons are used for a verification. Both calculations have been carried out with the RTS and T general purpose Monte Carlo code with detailed electron-photon-nucleon transport simulation using the ENDF/B-VI and EPDL evaluated data libraries

  14. Development of the simulation package 'ELSES' for extra-large-scale electronic structure calculation

    Energy Technology Data Exchange (ETDEWEB)

    Hoshi, T [Department of Applied Mathematics and Physics, Tottori University, Tottori 680-8550 (Japan); Fujiwara, T [Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (CREST-JST) (Japan)

    2009-02-11

    An early-stage version of the simulation package 'ELSES' (extra-large-scale electronic structure calculation) is developed for simulating the electronic structure and dynamics of large systems, particularly nanometer-scale and ten-nanometer-scale systems (see www.elses.jp). Input and output files are written in the extensible markup language (XML) style for general users. Related pre-/post-simulation tools are also available. A practical workflow and an example are described. A test calculation for the GaAs bulk system is shown, to demonstrate that the present code can handle systems with more than one atom species. Several future aspects are also discussed.

  15. Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations.

    Science.gov (United States)

    Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald

    2016-02-01

    A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.

  16. Ab initio calculation of the electronic structure and spectroscopic properties of spinel γ-Sn3N4

    International Nuclear Information System (INIS)

    Ching, W. Y.; Rulis, Paul

    2006-01-01

    The electronic structure and physical properties of γ-Sn 3 N 4 in the spinel structure are investigated by first-principles calculations. The calculated band structure, electronic bonding, and optical properties are compared with two well-studied spinel nitrides γ-Si 3 N 4 and γ-Ge 3 N 4 . γ-Sn 3 N 4 is a semiconductor with a direct band gap of 1.40 eV and an attractive small electron effective mass of 0.17. Its optical properties are different from that of γ-Si 3 N 4 and γ-Ge 3 N 4 because of the difference in the conduction band minimum. The Sn K, Sn L 3 , Sn M 5 , and N K edges of the x-ray-absorption near-edge structure spectra in γ-Sn 3 N 4 are calculated using a supercell approach and are found to be rich in structures. These spectra are discussed in the context of the electronic structure of the unoccupied conduction band in the presence of the electron core-hole interaction. These calculated spectra can be used for the characterization of this novel compound

  17. Comparison of two screening corrections to the additivity rule for the calculation of electron scattering from polyatomic molecules

    International Nuclear Information System (INIS)

    Blanco, F.; Rosado, J.; Illana, A.; Garcia, G.

    2010-01-01

    The SCAR and EGAR procedures have been proposed in order to extend to lower energies the applicability of the additivity rule for calculation of electron-molecule total cross sections. Both those approximate treatments arise after considering geometrical screening corrections due to partial overlapping of atoms in the molecule, as seen by the incident electrons. The main features, results and limitations of both treatments are put here in comparison by means of their application to some different sized species.

  18. First-Principles Calculations of Electronic, Optical, and Transport Properties of Materials for Energy Applications

    Science.gov (United States)

    Shi, Guangsha

    Solar electricity is a reliable and environmentally friendly method of sustainable energy production and a realistic alternative to conventional fossil fuels. Moreover, thermoelectric energy conversion is a promising technology for solid-state refrigeration and efficient waste-heat recovery. Predicting and optimizing new photovoltaic and thermoelectric materials composed of Earth-abundant elements that exceed the current state of the art, and understanding how nanoscale structuring and ordering improves their energy conversion efficiency pose a challenge for materials scientists. I approach this challenge by developing and applying predictive high-performance computing methods to guide research and development of new materials for energy-conversion applications. Advances in computer-simulation algorithms and high-performance computing resources promise to speed up the development of new compounds with desirable properties and significantly shorten the time delay between the discovery of new materials and their commercial deployment. I present my calculated results on the extraordinary properties of nanostructured semiconductor materials, including strong visible-light absorbance in nanoporous silicon and few-layer SnSe and GeSe. These findings highlight the capability of nanoscale structuring and ordering to improve the performance of Earth-abundant materials compared to their bulk counterparts for solar-cell applications. I also successfully identified the dominant mechanisms contributing to free-carrier absorption in n-type silicon. My findings help evaluate the impact of the energy loss from this absorption mechanism in doped silicon and are thus important for the design of silicon solar cells. In addition, I calculated the thermoelectric transport properties of p-type SnSe, a bulk material with a record thermoelectric figure of merit. I predicted the optimal temperatures and free-carrier concentrations for thermoelectric energy conversion, as well the

  19. Electronic structure and related properties of ferrocyanide ion calculated by the SCF Xα-scattered wave method

    International Nuclear Information System (INIS)

    Guenzburger, D.; Maffeo, B.; Siqueira, M.L. de

    1975-08-01

    The SCF-XαSW method is used to calculate the electronic structure of the ferrocyanide ion. Optical transitions and X-Ray photoelectron emission are obtained from the energy level scheme and compared with experimental results. The charge density in the Fe nucleus is also computed and the result is correlated with isomer shift measurements made on this and other Fe complexes for which theoretical calculations have been performed

  20. Ionization of atoms or ions by electron or proton impact; calculations with the classical three-body theory. ch. 3

    International Nuclear Information System (INIS)

    Boesten, L.G.J.

    1978-01-01

    Calculations on the threshold ionization of H, He + and Li 2+ by electrons have been performed to study the so-called 'post-collision interaction' (P.C.I.) effects which appear to affect the threshold ionization process significantly. These effects are caused by the long range Coulomb interactions between the two electrons as they move away from the nucleus. The long range interactions are fully taken into account in the classical three-body collision theory. In quantum mechanical theories, however, it is difficult to account for these interactions. This theory has been used to study the ionization of He + -ions by electron impact up to much higher energies (up till ten times the threshold energy). The results are compared with experimental results of Dolder et al. (1961) and with results of quantum mechanical calculations. Results are given for ionization of helium atoms by electron or proton impact. This collision process, in which four particles are involved, can under certain circumstances be treated as a collision process in which only three particles are involved. Calculations are performed concerning: a) cross sections for ionization of metastable helium atoms by electron impact, b) cross sections for ionization of ground-state helium atoms by fast proton impact (energy and angular distributions of ejected electrons), c) generalized oscillator strengths for ionization of helium by fast proton impact

  1. Effect of age-dependent bone electron density on the calculated dose distribution from kilovoltage and megavoltage photon and electron radiotherapy in paediatric MRI-only treatment planning.

    Science.gov (United States)

    Zeinali-Rafsanjani, B; Faghihi, R; Mosleh-Shirazi, M A; Saeedi-Moghadam, M; Jalli, R; Sina, S

    2018-01-01

    MRI-only treatment planning (TP) can be advantageous in paediatric radiotherapy. However, electron density extraction is necessary for dose calculation. Normally, after bone segmentation, a bulk density is assigned. However, the variation of bone bulk density in patients makes the creation of pseudo CTs challenging. This study aims to assess the effects of bone density variations in children on radiation attenuation and dose calculation for MRI-only TP. Bone contents of <15-year-old children were calculated, and substituted in the Oak Ridge National Laboratory paediatric phantoms. The percentage depth dose and beam profile of 150 kVp and 6 MV photon and 6 MeV electron beams were then calculated using Xcom, MCNPX (Monte Carlo N-particle version X) and ORLN phantoms. Using 150 kVp X-rays, the difference in attenuation coefficient was almost 5% between an 11-year-old child and a newborn, and ~8% between an adult and a newborn. With megavoltage radiation, the differences were smaller but still important. For an 18 MV photon beam, the difference of radiation attenuation between an 11-year-old child and a newborn was 4% and ~7.4% between an adult and a newborn. For 6 MeV electrons, dose differences were observed up to the 2 cm depth. The percentage depth dose difference between 1 and 10-year-olds was 18.5%, and between 10 and 15-year-olds was 24%. The results suggest that for MRI-only TP of photon- or electron-beam radiotherapy, the bone densities of each age group should be defined separately for accurate dose calculation. Advances in knowledge: This study highlights the need for more age-specific determination of bone electron density for accurate dose calculations in paediatric MRI-only radiotherapy TP.

  2. Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation

    Directory of Open Access Journals (Sweden)

    Tatiya Chokbunpiam

    2010-01-01

    Full Text Available This study aimed to design a new series of compounds consisting of a porphyrin macrocycle linked to a perylene unit via a thiophenic bridge. The structural and electronic properties of the molecules, and the effects of mono- and di-substituents R on C3 and R′ on C4 of the thiophene ring were investigated using a quantum calculation approach. The results from the method validation revealed that using the density functional theory approach at B3LYP/6–31G(d data set was the optimal one, considering the accuracy attained and maintaining the computer time required within tractable limits. The results from the B3LYP/6–31G(d approach indicated that significant changes of the torsion angle between the molecular planes of the porphyrin and perylene rings, compared to that of the unsubstituted derivatives, were found in the di-substituted systems bearing R = R′ = −OCH3 and −NH2, and in a mono-substituted system having R = −H and R′=−NH2. The symmetric di-substitution does not provide a significantly lower HOMO-LUMO energy gap (ΔEg. Noticeable decreases in ΔEg were found only with the substitution patterns of: R, R′ = −OCH3, −H; −OH, −H; −N(CH32, −H; −H, −NH2. UV-visible spectra of all derivatives exhibited characteristic absorption maxima of the free bases of porphyrin and perylene.

  3. CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETIC CALCULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Vazart, Fanny; Latouche, Camille; Skouteris, Dimitrios; Barone, Vincenzo [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56125 Pisa (Italy); Balucani, Nadia [Dipartimento di Chimica, Biologia e Biotecnologie, Universitá degli Studi di Perugia, Via Elce di Sotto 8, I-06123 Perugia (Italy)

    2015-09-10

    New insights into the formation of interstellar cyanomethanimine, a species of great relevance in prebiotic chemistry, are provided by electronic structure and kinetic calculations for the reaction CN + CH{sub 2} = NH. This reaction is a facile formation route of Z,E-C-cyanomethanimine, even under the extreme conditions of density and temperature typical of cold interstellar clouds. E-C-cyanomethanimine has been recently identified in Sgr B2(N) in the Green Bank Telescope (GBT) PRIMOS survey by P. Zaleski et al. and no efficient formation routes have been envisaged so far. The rate coefficient expression for the reaction channel leading to the observed isomer E-C-cyanomethanimine is 3.15 × 10-10 × (T/300){sup 0.152} × e{sup (−0.0948/T)}. According to the present study, the more stable Z-C-cyanomethanimine isomer is formed with a slightly larger yield (4.59 × 10{sup −10} × (T/300){sup 0.153} × e{sup (−0.0871/T)}. As the detection of E-isomer is favored due to its larger dipole moment, the missing detection of the Z-isomer can be due to the sensitivity limit of the GBT PRIMOS survey and the detection of the Z-isomer should be attempted with more sensitive instrumentation. The CN + CH{sub 2} = NH reaction can also play a role in the chemistry of the upper atmosphere of Titan where the cyanomethanimine products can contribute to the buildup of the observed nitrogen-rich organic aerosols that cover the moon.

  4. Affinity in electrophoresis.

    Science.gov (United States)

    Heegaard, Niels H H

    2009-06-01

    The journal Electrophoresis has greatly influenced my approaches to biomolecular affinity studies. The methods that I have chosen as my main tools to study interacting biomolecules--native gel and later capillary zone electrophoresis--have been the topic of numerous articles in Electrophoresis. Below, the role of the journal in the development and dissemination of these techniques and applications reviewed. Many exhaustive reviews on affinity electrophoresis and affinity CE have been published in the last few years and are not in any way replaced by the present deliberations that are focused on papers published by the journal.

  5. Calculating the radiation characteristics of accelerated electrons in laser-plasma interactions

    International Nuclear Information System (INIS)

    Li, X. F.; Yu, Q.; Qu, J. F.; Kong, Q.; Gu, Y. J.; Ma, Y. Y.; Kawata, S.

    2016-01-01

    In this paper, we studied the characteristics of radiation emitted by electrons accelerated in a laser–plasma interaction by using the Lienard–Wiechert field. In the interaction of a laser pulse with a underdense plasma, electrons are accelerated by two mechanisms: direct laser acceleration (DLA) and laser wakefield acceleration (LWFA). At the beginning of the process, the DLA electrons emit most of the radiation, and the DLA electrons emit a much higher peak photon energy than the LWFA electrons. As the laser–plasma interaction progresses, the LWFA electrons become the major radiation emitter; however, even at this stage, the contribution from DLA electrons is significant, especially to the peak photon energy.

  6. The local skin dose conversion coefficients of electrons, protons and alpha particles calculated using the Geant4 code.

    Science.gov (United States)

    Zhang, Bintuan; Dang, Bingrong; Wang, Zhuanzi; Wei, Wei; Li, Wenjian

    2013-10-01

    The skin tissue-equivalent slab reported in the International Commission on Radiological Protection (ICRP) Publication 116 to calculate the localised skin dose conversion coefficients (LSDCCs) was adopted into the Monte Carlo transport code Geant4. The Geant4 code was then utilised for computation of LSDCCs due to a circular parallel beam of monoenergetic electrons, protons and alpha particles electrons and alpha particles are found to be in good agreement with the results using the MCNPX code of ICRP 116 data. The present work thus validates the LSDCC values for both electrons and alpha particles using the Geant4 code.

  7. Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries.

    Science.gov (United States)

    Brorsen, Kurt R; Yang, Yang; Hammes-Schiffer, Sharon

    2017-08-03

    Nuclear quantum effects such as zero point energy play a critical role in computational chemistry and often are included as energetic corrections following geometry optimizations. The nuclear-electronic orbital (NEO) multicomponent density functional theory (DFT) method treats select nuclei, typically protons, quantum mechanically on the same level as the electrons. Electron-proton correlation is highly significant, and inadequate treatments lead to highly overlocalized nuclear densities. A recently developed electron-proton correlation functional, epc17, has been shown to provide accurate nuclear densities for molecular systems. Herein, the NEO-DFT/epc17 method is used to compute the proton affinities for a set of molecules and to examine the role of nuclear quantum effects on the equilibrium geometry of FHF - . The agreement of the computed results with experimental and benchmark values demonstrates the promise of this approach for including nuclear quantum effects in calculations of proton affinities, pK a 's, optimized geometries, and reaction paths.

  8. Electron, hole and exciton self-trapping in germanium doped silica glass from DFT calculations with self-interaction correction

    International Nuclear Information System (INIS)

    Du Jincheng; Rene Corrales, L.; Tsemekhman, Kiril; Bylaska, Eric J.

    2007-01-01

    Density functional theory (DFT) calculations were employed to understand the refractive index change in germanium doped silica glasses for the trapped states of electronic excitations induced by UV irradiation. Local structure relaxation and excess electron density distribution were calculated upon self-trapping of an excess electron, hole, and exciton in germanium doped silica glass. The results show that both the trapped exciton and excess electron are highly localized on germanium ion and, to some extent, on its oxygen neighbors. Exciton self-trapping is found to lead to the formation of a Ge E' center and a non-bridging hole center. Electron trapping changes the GeO 4 tetrahedron structure into trigonal bi-pyramid with the majority of the excess electron density located along the equatorial line. The self-trapped hole is localized on bridging oxygen ions that are not coordinated to germanium atoms that lead to elongation of the Si-O bonds and change of the Si-O-Si bond angles. We carried out a comparative study of standard DFT versus DFT with a hybrid PBE0 exchange and correlation functional. The results show that the two methods give qualitatively similar relaxed structure and charge distribution for electron and exciton trapping in germanium doped silica glass; however, only the PBE0 functional produces the self-trapped hole

  9. Monte-Carlo calculations of forward directed bremsstrahlung produced by 20 and 45 MeV electrons on tungsten

    International Nuclear Information System (INIS)

    Goosman, D.R.

    1983-01-01

    The SANDYL Monte-Carlo code has been used to calculate the Bremsstrahlung photon production from beams of parallel electrons incident upon three target geometries. These are 20 MeV electrons onto 1 mm of tungsten + 59 mm of Be, which simulates the operating parameters of the FXR electron accelerator at LLNL Bldg. 801, 45 MeV electrons onto 1 mm of tungsten, and finally 45 MeV electrons onto 1 mm of tungsten and 147 mm of Be. The latter two situations simulate possible future modifications to the FXR accelerator. Graphs of the spectral shape of the Bremsstrahlung photons emitted with angles between 0 0 and 1 0 to the electron direction, the angular distribution of photon-MeV, and the dose reduction curves for each of the three geometries are given. The latter dose reduction curves allow one to calculate forward-directed photon fluxes in real-life situations where the electron beam has non-zero angular divergence

  10. Calculation of the Doppler broadening of the electron-positron annihilation radiation in defect-free bulk materials

    International Nuclear Information System (INIS)

    Ghosh, V. J.; Alatalo, M.; Asoka-Kumar, P.; Nielsen, B.; Lynn, K. G.; Kruseman, A. C.; Mijnarends, P. E.

    2000-01-01

    Results of a calculation of the Doppler broadening of the positron-electron annihilation radiation and positron lifetimes in a large number of elemental defect-free materials are presented. A simple scheme based on the method of superimposed atoms is used for these calculations. Calculated values of the Doppler broadening are compared with experimental data for a number of elemental materials, and qualitative agreement is obtained. These results provide a database which can be used for characterizing materials and identifying impurity-vacancy complexes. (c) 2000 The American Physical Society

  11. SU-F-T-78: Minimum Data Set of Measurements for TG 71 Based Electron Monitor-Unit Calculations

    International Nuclear Information System (INIS)

    Xu, H; Guerrero, M; Prado, K; Yi, B

    2016-01-01

    Purpose: Building up a TG-71 based electron monitor-unit (MU) calculation protocol usually involves massive measurements. This work investigates a minimum data set of measurements and its calculation accuracy and measurement time. Methods: For 6, 9, 12, 16, and 20 MeV of our Varian Clinac-Series linear accelerators, the complete measurements were performed at different depth using 5 square applicators (6, 10, 15, 20 and 25 cm) with different cutouts (2, 3, 4, 6, 10, 15 and 20 cm up to applicator size) for 5 different SSD’s. For each energy, there were 8 PDD scans and 150 point measurements for applicator factors, cutout factors and effective SSDs that were then converted to air-gap factors for SSD 99–110cm. The dependence of each dosimetric quantity on field size and SSD was examined to determine the minimum data set of measurements as a subset of the complete measurements. The “missing” data excluded in the minimum data set were approximated by linear or polynomial fitting functions based on the included data. The total measurement time and the calculated electron MU using the minimum and the complete data sets were compared. Results: The minimum data set includes 4 or 5 PDD’s and 51 to 66 point measurements for each electron energy, and more PDD’s and fewer point measurements are generally needed as energy increases. Using only <50% of complete measurement time, the minimum data set generates acceptable MU calculation results compared to those with the complete data set. The PDD difference is within 1 mm and the calculated MU difference is less than 1.5%. Conclusion: Data set measurement for TG-71 electron MU calculations can be minimized based on the knowledge of how each dosimetric quantity depends on various setup parameters. The suggested minimum data set allows acceptable MU calculation accuracy and shortens measurement time by a few hours.

  12. SU-F-T-78: Minimum Data Set of Measurements for TG 71 Based Electron Monitor-Unit Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Xu, H; Guerrero, M; Prado, K; Yi, B [University of Maryland School of Medicine, Baltimore, MD (United States)

    2016-06-15

    Purpose: Building up a TG-71 based electron monitor-unit (MU) calculation protocol usually involves massive measurements. This work investigates a minimum data set of measurements and its calculation accuracy and measurement time. Methods: For 6, 9, 12, 16, and 20 MeV of our Varian Clinac-Series linear accelerators, the complete measurements were performed at different depth using 5 square applicators (6, 10, 15, 20 and 25 cm) with different cutouts (2, 3, 4, 6, 10, 15 and 20 cm up to applicator size) for 5 different SSD’s. For each energy, there were 8 PDD scans and 150 point measurements for applicator factors, cutout factors and effective SSDs that were then converted to air-gap factors for SSD 99–110cm. The dependence of each dosimetric quantity on field size and SSD was examined to determine the minimum data set of measurements as a subset of the complete measurements. The “missing” data excluded in the minimum data set were approximated by linear or polynomial fitting functions based on the included data. The total measurement time and the calculated electron MU using the minimum and the complete data sets were compared. Results: The minimum data set includes 4 or 5 PDD’s and 51 to 66 point measurements for each electron energy, and more PDD’s and fewer point measurements are generally needed as energy increases. Using only <50% of complete measurement time, the minimum data set generates acceptable MU calculation results compared to those with the complete data set. The PDD difference is within 1 mm and the calculated MU difference is less than 1.5%. Conclusion: Data set measurement for TG-71 electron MU calculations can be minimized based on the knowledge of how each dosimetric quantity depends on various setup parameters. The suggested minimum data set allows acceptable MU calculation accuracy and shortens measurement time by a few hours.

  13. Lectin affinity electrophoresis.

    Science.gov (United States)

    Kobayashi, Yuka

    2014-01-01

    An interaction or a binding event typically changes the electrophoretic properties of a molecule. Affinity electrophoresis methods detect changes in the electrophoretic pattern of molecules (mainly macromolecules) that occur as a result of biospecific interactions or complex formation. Lectin affinity electrophoresis is a very effective method for the detection and analysis of trace amounts of glycobiological substances. It is particularly useful for isolating and separating the glycoisomers of target molecules. Here, we describe a sensitive technique for the detection of glycoproteins separated by agarose gel-lectin affinity electrophoresis that uses antibody-affinity blotting. The technique is tested using α-fetoprotein with lectin (Lens culinaris agglutinin and Phaseolus vulgaris agglutinin)-agarose gels.

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

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, K. A.

    1984-01-01

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

  15. A Generalized Affine Isoperimetric Inequality

    OpenAIRE

    Chen, Wenxiong; Howard, Ralph; Lutwak, Erwin; Yang, Deane; Zhang, Gaoyong

    2004-01-01

    A purely analytic proof is given for an inequality that has as a direct consequence the two most important affine isoperimetric inequalities of plane convex geometry: The Blaschke-Santalo inequality and the affine isoperimetric inequality of affine differential geometry.

  16. DFT calculations of electronic and optical properties of SrS with LDA, GGA and mGGA functionals

    Energy Technology Data Exchange (ETDEWEB)

    Sharma, Shatendra, E-mail: shatendra@gmai.com [University Science Instrumentation Centre, Jawaharlal Nehru University, New Delhi-110067 (India); Sharma, Jyotsna [School of Basic & Applied Sciences, K. R. Mangalam University, Sohna Road, Gurgaon-122103 (India); Sharma, Yogita [Department of Applied Sciences, KIIT, Sohna Road, Gurgaon-122103 (India)

    2016-05-06

    The theoretical investigations of electronic and optical properties of SrS are made using the first principle DFT calculations. The calculations are performed for the local-density approximation (LDA), generalized gradient approximation (GGA) and for an alternative form of GGA i.e. metaGGA for both rock salt type (B1, Fm3m) and cesium chloride (B2, Pm3m) structures. The band structure, density of states and optical spectra are calculated under various available functional. The calculations with LDA and GGA functional underestimate the values of band gaps with all functional, however the values with mGGA show reasonably good agreement with experimental and those calculated by using other methods.

  17. Adaptation of quantum chemistry software for the electronic structure calculations on GPU for solid-state systems

    International Nuclear Information System (INIS)

    Gusakov, V.E.; Bel'ko, V.I.; Dorozhkin, N.N.

    2015-01-01

    We report on adaptation of quantum chemistry software - Quantum Espresso and LASTO - for the electronic structure calculations for the complex solid-state systems on the GeForce series GPUs using the nVIDIA CUDA technology. Specifically, protective covering based on transition metal nitrides are considered. (authors)

  18. First -principles calculations of the crystal structure, electronic structure, and thermodynamic stability of Be(BH4)2

    NARCIS (Netherlands)

    van Setten, Michiel J.; de Wijs, Gilles A.; Brocks, G.

    2008-01-01

    Alanates and boranates are intensively studied because of their potential use as hydrogen storage materials. In this paper, we present a first-principles study of the electronic structure and the energetics of beryllium boranate BeBH42. From total energy calculations, we show that—in contrast to the

  19. Comparison of analytical and Monte Carlo calculations of multi-photon effects in bremsstrahlung emission by high-energy electrons

    DEFF Research Database (Denmark)

    Mangiarotti, Alessio; Sona, Pietro; Ballestrero, Sergio

    2012-01-01

    Approximate analytical calculations of multi-photon effects in the spectrum of total radiated energy by high-energy electrons crossing thin targets are compared to the results of Monte Carlo type simulations. The limits of validity of the analytical expressions found in the literature are establi...

  20. An approximate method for calculating electron-phonon matrix element of a disordered transition metal and relevant comments on superconductivity

    International Nuclear Information System (INIS)

    Zhang, L.

    1981-08-01

    A method based on the tight-binding approximation is developed to calculate the electron-phonon matrix element for the disordered transition metals. With the method as a basis the experimental Tsub(c) data of the amorphous transition metal superconductors are re-analysed. Some comments on the superconductivity of the disordered materials are given

  1. On the Electronic Structure of Mesitylnickel Complexes of .alpha.-Diimines-Combining Structural Data, Spectroscopy and Calculations

    Czech Academy of Sciences Publication Activity Database

    Klein, A.; Bertagnolli, H.; Feth, M. P.; Záliš, Stanislav

    -, č. 13 (2004), s. 2784-2796 ISSN 1434-1948 R&D Projects: GA MŠk OC D14.20 Institutional research plan: CEZ:AV0Z4040901 Keywords : density functional calculations * electronic structure * Raman spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.336, year: 2004

  2. Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

    Science.gov (United States)

    Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

    2014-05-01

    The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

  3. Calculation of radiation loss of 1.2 GeV-electrons in a thick silicon monocrystal

    International Nuclear Information System (INIS)

    Keshtova, S.V.; Komarov, F.F.

    1988-01-01

    The angular distribution of radiation loss of different fractions of 1.2 GeV-electrons during axial channeling in a Si monocrystal of 1.6 mm thickness is discussed. The results of the numerical calculations are compared with the experimental data. (author)

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

    DEFF Research Database (Denmark)

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

    2010-01-01

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

  5. Calculation of X-ray emission produced by a quasi-monoenergetic electron distribution

    International Nuclear Information System (INIS)

    Fanaei, M.; Sadighi-Bonabi, R.

    2010-01-01

    Complete text of publication follows. By using an intense ultrafast laser interaction with plasma, generation of accelerated relativistic electrons with quasi monoenergetic spectrum has been possible. Analytic expressions for spectra and emission efficiencies of x-rays bremsstrahlung and characteristic line emission produced by a quasi-monoenergetic electron distribution from several targets are investigated. In this work, a Gaussian profile is assumed for the quasi-monoenergetic electron spectrum. The produced x-ray radiations are compared with the previous achieved results for a Maxwellian electron profile. These results and achievements are discussed in detail. Also, the outcomes can be evaluated with the experimental and simulated results.

  6. A comparison of footprint indexes calculated from ink and electronic footprints.

    Science.gov (United States)

    Urry, S R; Wearing, S C

    2001-04-01

    Pressure platforms offer the potential to measure and record electronic footprints rapidly; however, the accuracy of geometric indexes derived from these prints has not been investigated. A comparison of conventional ink footprints with simultaneously acquired electronic prints revealed significant differences in several geometric indexes. The contact area was consistently underestimated by the electronic prints and resulted in a significant change in the arch index. The long plantar angle was poorly correlated between techniques. This study demonstrated that electronic footprints, derived from a pressure platform, are not representative of the equivalent ink footprints and, consequently, should not be interpreted with reference to literature on conventional footprints.

  7. All-electron ab initio calculations of YBa2Cu3O7 with self-consistence crystal field

    Institute of Scientific and Technical Information of China (English)

    刘洪霖; 陈念贻

    1995-01-01

    The quantum chemical calculations of cluster YBa2Cu3O7 considering all electrons have been per-formed by using the ab initio HF method with self-consistence crystal field.A Hartree-Fork surface potentialis proposed to make an asymmetric duster model possess a relatively symmetric potential field and to obtaina relatively symmetric electronic structure,electronic distributions,frontier orbitals,and bond order,etc.Thesuggestions that there exists a covalent bonding complex,[CuO2-O-CuO-O-Cu2]6,8-,in the cell unit ofthe crystal,and the cell units are connected with each other by ionic bonds along the c direction of the crys-tal lattice are offered based on the chemical bonding characteristics from the calculated results.The importantcontribution of the apical oxygen to superconductivities is emphasized as well.

  8. Calculation of the positronium formation differential cross section for collision of electron with anti-hydrogen atoms

    International Nuclear Information System (INIS)

    Ghanbari Adivi, E.; Kanjuri, F.; Bolorizadeh, M.

    2006-01-01

    The positronium formation differential cross sections in collision of the high-energy but non-relativistic electrons with anti-hydrogen atoms are calculated by using the three-body Faddeev-Watson-Lovelace formalism. In a second-order approximation, the inter-nuclear and nuclear-electronic partial amplitudes therein the Faddeev-Watson series are calculated, analytically, in the range of 0-180 degrees of the scattering angles. The presence of the T homas peak a t 45 d egree i s investigated. The results are discussed for 1 and 10 keV impact energies and for electron transition from anti-hydrogen ground state into the different states therein the K-, L- and M- shells of the positronium atoms.

  9. Ab initio calculations of dissociative excitation of water and methane molecules upon electron impact at low energies

    International Nuclear Information System (INIS)

    Gil, T.J.; McCurdy, C.W.; Rescigno, T.N.; Lengsfield, B.H. III

    1994-01-01

    The authors are reporting results of ab-initio calculations of electron-impact excitation of water and methane occurring at scattering energies up to 60 eV. The authors consider dissociative excited states of both systems since the understanding of their chemistry has considerable importance in plasma technology and atmospheric research. In the case of methane the authors are dealing with the promotion of a valence electron into Rydberg orbitals, while in water the excited states have one electron in an antibonding unoccupied valence orbital and support Feshbach resonances. The authors discuss issues related to convergence of the close-coupling expansion in the case of Rydberg excitation, where the authors have coupled up to 16 channels. The practical realization of the calculation within the framework of the complex Kohn variational principle represents merging of quantum chemistry and quantum scattering theory and is also discussed

  10. First-principles real-space tight-binding LMTO calculation of electronic structures for atomic clusters

    International Nuclear Information System (INIS)

    Xie, Z.L.; Dy, K.S.; Wu, S.Y.

    1997-01-01

    A real-space scheme has been developed for a first-principles calculation of electronic structures and total energies of atomic clusters. The scheme is based on the combination of the tight-binding linear muffin-tin orbital (TBLMTO) method and the method of real-space Green close-quote s function. With this approach, the local electronic density of states can be conveniently determined from the real-space Green close-quote s function. Furthermore, the full electron density of a cluster can be directly calculated in real space. The scheme has been shown to be very efficient due to the incorporation of the method of real-space Green close-quote s function and Delley close-quote s method of evaluating multicenter integrals. copyright 1996 The American Physical Society

  11. Electronic and thermoelectric properties of InN studied using ab initio density functional theory and Boltzmann transport calculations

    Energy Technology Data Exchange (ETDEWEB)

    Borges, P. D., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu; Scolfaro, L., E-mail: pdborges@gmail.com, E-mail: lscolfaro@txstate.edu [Department of Physics, Texas State University, San Marcos, Texas 78666 (United States)

    2014-12-14

    The thermoelectric properties of indium nitride in the most stable wurtzite phase (w-InN) as a function of electron and hole concentrations and temperature were studied by solving the semiclassical Boltzmann transport equations in conjunction with ab initio electronic structure calculations, within Density Functional Theory. Based on maximally localized Wannier function basis set and the ab initio band energies, results for the Seebeck coefficient are presented and compared with available experimental data for n-type as well as p-type systems. Also, theoretical results for electric conductivity and power factor are presented. Most cases showed good agreement between the calculated properties and experimental data for w-InN unintentionally and p-type doped with magnesium. Our predictions for temperature and concentration dependences of electrical conductivity and power factor revealed a promising use of InN for intermediate and high temperature thermoelectric applications. The rigid band approach and constant scattering time approximation were utilized in the calculations.

  12. Efficient Ab-Initio Electron Transport Calculations for Heterostructures by the Nonequilibrium Green’s Function Method

    Directory of Open Access Journals (Sweden)

    Hirokazu Takaki

    2014-01-01

    Full Text Available We present an efficient computation technique for ab-initio electron transport calculations based on density functional theory and the nonequilibrium Green’s function formalism for application to heterostructures with two-dimensional (2D interfaces. The computational load for constructing the Green’s functions, which depends not only on the energy but also on the 2D Bloch wave vector along the interfaces and is thus catastrophically heavy, is circumvented by parallel computational techniques with the message passing interface, which divides the calculations of the Green’s functions with respect to energy and wave vectors. To demonstrate the computational efficiency of the present code, we perform ab-initio electron transport calculations of Al(100-Si(100-Al(100 heterostructures, one of the most typical metal-semiconductor-metal systems, and show their transmission spectra, density of states (DOSs, and dependence on the thickness of the Si layers.

  13. Structure impact on the thermal and electronic properties of bismuth telluride by ab-initio and molecular dynamics calculations

    International Nuclear Information System (INIS)

    Termentzidis, K; Pokropivny, A; Xiong, S-Y; Chumakov, Y; Volz, S; Woda, M; Cortona, P

    2012-01-01

    We use molecular dynamics and ab-initio methods to predict the thermal and electronic properties of new materials with high figures of merit. The simulated systems are bulk bismuth tellurides with antisite and vacancy defects. Optimizations of the materials under investigation are performed by the SIESTA code for subsequent calculations of force constants, electronic properties, and Seebeck coefficients. The prediction of the thermal conductivity is made by Non-Equilibrium Molecular Dynamics (NEMD) using the LAMMPS code. The thermal conductivity of bulk bismuth telluride with different stoichiometry and with a number of substitution defects is calculated. We have found that the thermal conductivity can be decreased by 60% by introducing vacancy defects. The calculated thermal conductivities for the different structures are compared with the available experimental and theoretical results.

  14. ESTAR, PSTAR, ASTAR. A PC package for calculating stopping powers and ranges of electrons, protons and helium ions. Version 2

    International Nuclear Information System (INIS)

    Berger, M.J.

    1993-01-01

    A PC package is documented for calculating stopping powers and ranges of electrons, protons and helium ions in matter for energies from 1 keV up to 10 GeV. Stopping powers and ranges for electrons can be calculated for any element, compound or mixture. Stopping powers and ranges of protons and helium ions can be calculated for 74 materials (26 elements and 48 compounds and mixtures). The files are stored on two HD diskettes in compressed form. Both executable files for IBM PC and Fortran-77 source files are provided. All three programs require 5.2 Mb of disk space. This set of two diskettes with detailed documentation is available upon request, cost free, from the IAEA Nuclear Data Section. (author). 25 refs, 4 tabs

  15. DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.

    Science.gov (United States)

    Womack, James C; Anton, Lucian; Dziedzic, Jacek; Hasnip, Phil J; Probert, Matt I J; Skylaris, Chris-Kriton

    2018-03-13

    The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential-a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the Poisson equation, featuring nonhomogeneous dielectric permittivities, ionic concentrations with nonlinear dependencies, and diverse boundary conditions. The analytic solutions generally used to solve the Poisson equation in vacuum (or with homogeneous permittivity) are not applicable in these circumstances, and numerical methods must be used. In this work, we present DL_MG, a flexible, scalable, and accurate solver library, developed specifically to tackle the challenges of solving the Poisson equation in modern large-scale electronic structure calculations on parallel computers. Our solver is based on the multigrid approach and uses an iterative high-order defect correction method to improve the accuracy of solutions. Using two chemically relevant model systems, we tested the accuracy and computational performance of DL_MG when solving the generalized Poisson and Poisson-Boltzmann equations, demonstrating excellent agreement with analytic solutions and efficient scaling to ∼10 9 unknowns and 100s of CPU cores. We also applied DL_MG in actual large-scale electronic structure calculations, using the ONETEP linear-scaling electronic structure package to study a 2615 atom protein-ligand complex with routinely available computational resources. In these calculations, the overall execution time with DL_MG was not significantly greater than the time required for calculations using a conventional FFT-based solver.

  16. THE USE OF THE FINITE DIFFERENCE METHOD FOR CALCULATION OF ELECTRONIC STATES IN MIS-STRUCTURE WITH SINGLE DONOR 1

    Directory of Open Access Journals (Sweden)

    E. A. Levchuk

    2018-01-01

    Full Text Available Numerical modeling of electronic state evolution due to non-uniform external electric field in the structure metal-insulator-semiconductor with solitary donor center is carried out. Considering a nanometer disc-shaped gate as a source of the electric field, the problem for the Laplace equation in multilayered medium is solved numerically to determine the distribution of the gate potential. The energy spectrum of a bound electron is calculated from the problem for the stationary Schrödinger equation. Finite difference schemes are constructed to solve both the problems. Difference scheme for the Schrödinger equation takes into account cusp condition for the wave function at the donor location. To solve the problem for the Laplace equation, asymptotic boundary conditions for approximating the external field potential at large distances from the gate in different layers are suggested. These conditions allow to reduce the calculation domain for the electrostatic problem essentially. The effect of the boundary conditions on the accuracy of calculating the potential and energies is investigated. Using the developed difference schemes, the dependences of the energy spectrum of the bound electron on the gate potential are calculated, and the values of critical potential at which the wave function of the electron is relocated are determined. It has been found on the basis of calculation results, that governing parameter for the description of electronic behavior is the potential difference between the donor and semiconductor surface. It has been shown that critical potential difference does not depend on dielectric thickness and permittivity.

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

    Energy Technology Data Exchange (ETDEWEB)

    Gibbons, John P., E-mail: john.gibbons@marybird.com [Department of Physics, Mary Bird Perkins Cancer Center, Baton Rouge, Louisiana 70809 (United States); Antolak, John A. [Department of Radiation Oncology, Mayo Clinic, Rochester, Minnesota 55905 (United States); Followill, David S. [Department of Radiation Physics, UT M.D. Anderson Cancer Center, Houston, Texas 77030 (United States); Huq, M. Saiful [Department of Radiation Oncology, University of Pittsburgh Cancer Institute, Pittsburgh, Pennsylvania 15232 (United States); Klein, Eric E. [Department of Radiation Oncology, Washington University School of Medicine, St. Louis, Missouri 63110 (United States); Lam, Kwok L. [Department of Radiation Oncology, University of Michigan, Ann Arbor, Michigan 48109 (United States); Palta, Jatinder R. [Department of Radiation Oncology, Virginia Commonwealth University, Richmond, Virginia 23298 (United States); Roback, Donald M. [Department of Radiation Oncology, Cancer Centers of North Carolina, Raleigh, North Carolina 27607 (United States); Reid, Mark [Department of Medical Physics, Fletcher-Allen Health Care, Burlington, Vermont 05401 (United States); Khan, Faiz M. [Department of Radiation Oncology, University of Minnesota, Minneapolis, Minnesota 55455 (United States)

    2014-03-15

    A protocol is presented for the calculation of monitor units (MU) for photon and electron beams, delivered with and without beam modifiers, for constant source-surface distance (SSD) and source-axis distance (SAD) setups. This protocol was written by Task Group 71 of the Therapy Physics Committee of the American Association of Physicists in Medicine (AAPM) and has been formally approved by the AAPM for clinical use. The protocol defines the nomenclature for the dosimetric quantities used in these calculations, along with instructions for their determination and measurement. Calculations are made using the dose per MU under normalization conditions, D{sub 0}{sup ′}, that is determined for each user's photon and electron beams. For electron beams, the depth of normalization is taken to be the depth of maximum dose along the central axis for the same field incident on a water phantom at the same SSD, where D{sub 0}{sup ′} = 1 cGy/MU. For photon beams, this task group recommends that a normalization depth of 10 cm be selected, where an energy-dependent D{sub 0}{sup ′} ≤ 1 cGy/MU is required. This recommendation differs from the more common approach of a normalization depth of d{sub m}, with D{sub 0}{sup ′} = 1 cGy/MU, although both systems are acceptable within the current protocol. For photon beams, the formalism includes the use of blocked fields, physical or dynamic wedges, and (static) multileaf collimation. No formalism is provided for intensity modulated radiation therapy calculations, although some general considerations and a review of current calculation techniques are included. For electron beams, the formalism provides for calculations at the standard and extended SSDs using either an effective SSD or an air-gap correction factor. Example tables and problems are included to illustrate the basic concepts within the presented formalism.

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

    KAUST Repository

    Sun, Haitao; Ryno, Sean; Zhong, Cheng; Ravva, Mahesh Kumar; Sun, Zhenrong; Kö rzdö rfer, Thomas; Bredas, Jean-Luc

    2016-01-01

    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

  19. Monte Carlo electron-transport calculations for clinical beams using energy grouping

    Energy Technology Data Exchange (ETDEWEB)

    Teng, S P; Anderson, D W; Lindstrom, D G

    1986-01-01

    A Monte Carlo program has been utilized to study the penetration of broad electron beams into a water phantom. The MORSE-E code, originally developed for neutron and photon transport, was chosen for adaptation to electrons because of its versatility. The electron energy degradation model employed logarithmic spacing of electron energy groups and included effects of elastic scattering, inelastic-moderate-energy-loss-processes and inelastic-large-energy-loss-processes (catastrophic). Energy straggling and angular deflections were modeled from group to group, using the Moeller cross section for energy loss, and Goudsmit-Saunderson theory to describe angular deflections. The resulting energy- and electron-deposition distributions in depth were obtained at 10 and 20 MeV and are compared with ETRAN results and broad beam experimental data from clinical accelerators.

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

    International Nuclear Information System (INIS)

    Monti, J.M.; Tachino, C.A.; Hanssen, J.; Fojón, O.A.; Galassi, M.E.; Champion, C.; Rivarola, R.D.

    2014-01-01

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