Search Results - (Author, Cooperation:E. K. Gross)
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1Latest Papers from Table of Contents or Articles in PressK. Lejaeghere ; G. Bihlmayer ; T. Bjorkman ; P. Blaha ; S. Blugel ; V. Blum ; D. Caliste ; I. E. Castelli ; S. J. Clark ; A. Dal Corso ; S. de Gironcoli ; T. Deutsch ; J. K. Dewhurst ; I. Di Marco ; C. Draxl ; M. Dulak ; O. Eriksson ; J. A. Flores-Livas ; K. F. Garrity ; L. Genovese ; P. Giannozzi ; M. Giantomassi ; S. Goedecker ; X. Gonze ; O. Granas ; E. K. Gross ; A. Gulans ; F. Gygi ; D. R. Hamann ; P. J. Hasnip ; N. A. Holzwarth ; D. Iusan ; D. B. Jochym ; F. Jollet ; D. Jones ; G. Kresse ; K. Koepernik ; E. Kucukbenli ; Y. O. Kvashnin ; I. L. Locht ; S. Lubeck ; M. Marsman ; N. Marzari ; U. Nitzsche ; L. Nordstrom ; T. Ozaki ; L. Paulatto ; C. J. Pickard ; W. Poelmans ; M. I. Probert ; K. Refson ; M. Richter ; G. M. Rignanese ; S. Saha ; M. Scheffler ; M. Schlipf ; K. Schwarz ; S. Sharma ; F. Tavazza ; P. Thunstrom ; A. Tkatchenko ; M. Torrent ; D. Vanderbilt ; M. J. van Setten ; V. Van Speybroeck ; J. M. Wills ; J. R. Yates ; G. X. Zhang ; S. Cottenier
American Association for the Advancement of Science (AAAS)
Published 2016Staff ViewPublication Date: 2016-03-26Publisher: American Association for the Advancement of Science (AAAS)Print ISSN: 0036-8075Electronic ISSN: 1095-9203Topics: BiologyChemistry and PharmacologyComputer ScienceMedicineNatural Sciences in GeneralPhysicsPublished by: -
2Articles: DFG German National LicensesStaff View
ISSN: 1434-601XSource: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract A multi-state impact parameter treatment of many electron excitations in atomic collisions for the energy rangeE lab=1 keV–1 MeV is applied to the 3s-3p excitation of Na and to the4 S 2 D,2 P excitations of N by collision with Ne. The Ne-target, for which simultaneous excitations are neglected, is described by a Hartree-Fock frozen-core potential. The calculated cross sections for Na-Ne turn out to be higher by an order of magnitude than the available experiment.Type of Medium: Electronic ResourceURL: -
3Articles: DFG German National LicensesStaff View
ISSN: 1434-601XSource: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract With the aid of the gradient expansion technique of Kirzhnits we calculate the lowest order inhomogenity correction to the local approximation of the Coulomb exchange energy density.Type of Medium: Electronic ResourceURL: -
4Articles: DFG German National LicensesStaff View
ISSN: 1434-601XSource: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract The numerical solution of the Thomas-Fermi-Dirac-Weizsäcker variational equations for atomic many electron systems is discussed in terms of a spline representation. Accurate values for groundstate energies are obtained for the full range of the central charge and all degrees of ionisation.Type of Medium: Electronic ResourceURL: -
5Articles: DFG German National LicensesStaff View
ISSN: 1434-601XSource: Springer Online Journal Archives 1860-2000Topics: PhysicsNotes: Abstract Correlation diagrams for the heteronuclear systems C-Ar, O-Ar, C-Ne, Al-F, and I-Cl are calculated with an effective Hartree-Fock-Slater potential constructed from Thomas-Fermi-Dirac-Weizsäcker densities.Type of Medium: Electronic ResourceURL: -
6Articles: DFG German National LicensesStaff View
ISSN: 0020-7608Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical PhysicsSource: Wiley InterScience Backfile Collection 1832-2000Topics: Chemistry and PharmacologyNotes: Fundamental aspects of the ensemble-density functional approach to the calculation of excited state energies are reviewed. Attention is given to the quasilocal density approximation for the equiensemble exchange-correlation energy functional. In particular, compared with experimental data, numerical results for the excitation spectrum of the helium atom produce an estimate of the deviations introduced by that approximation.Additional Material: 2 Ill.Type of Medium: Electronic ResourceURL: -
7Articles: DFG German National LicensesStaff View
ISSN: 0020-7608Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical PhysicsSource: Wiley InterScience Backfile Collection 1832-2000Topics: Chemistry and PharmacologyNotes: A density-functional theory describing the superconducting state of matter is presented. The formalism leads to a set of single-particle equations that are structurally similar to the Bogoliubov-de Gennes equations but (in contrast to the latter) incorporate both normal and superconducting exchange-correlation effects. It is demonstrated via a rigorous decoupling scheme that these single-particle equations are equivalent to a set of normal Kohn-Sham equations, and a BCS-type gap equation to be solved self-consistently with the Kohn-Sham equations.Type of Medium: Electronic ResourceURL: -
8Articles: DFG German National LicensesStaff View
ISSN: 0020-7608Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical PhysicsSource: Wiley InterScience Backfile Collection 1832-2000Topics: Chemistry and PharmacologyNotes: We present a density functional scheme for calculating the frequency-dependent linear response of superconductors. The central result is a set of integral equations determining the linear response of the normal and anomalous densities to external perturbations. Analytic solutions of these integral equations are obtained for homogeneous systems with separable effective interactions. For inhomogeneous superconductors, the formalism leads to a scheme for calculating the critical temperature without explicitly solving the gap equation. © 1995 John Wiley & Sons, Inc.Type of Medium: Electronic ResourceURL: -
9Articles: DFG German National LicensesStaff View
ISSN: 0020-7608Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical PhysicsSource: Wiley InterScience Backfile Collection 1832-2000Topics: Chemistry and PharmacologyNotes: Starting from a formally exact density-functional representation of the frequency-dependent linear density response and exploiting the fact that the latter has poles at the true excitation energies, we develop a density-functional method for the calculation of excitation energies. Simple additive corrections to the Kohn-Sham single-particle transition energies are derived whose actual computation only requires the ordinary static Kohn-Sham orbitals and the corresponding eigenvalues. Numerical results are presented for spin-singlet and triplet energies. © 1996 John Wiley & Sons, Inc.Additional Material: 4 Tab.Type of Medium: Electronic Resource -
10Articles: DFG German National LicensesStaff View
ISSN: 0020-7608Keywords: Chemistry ; Theoretical, Physical and Computational ChemistrySource: Wiley InterScience Backfile Collection 1832-2000Topics: Chemistry and PharmacologyNotes: The density functional theory of superconductivity is extended to triplet superconductors and superfluid helium 3. We prove a Hohenberg-Kohn-type theorem for these systems and derive effective single-particle equations. The latter include exchange and correlations in a formally exact way and allow the treatment of both electronic and phonon-induced superconductivity. The relation of this approach to the Bogolubov-de Gennes mean-field theory and to phenomenological theories based on Ginzburg-Landau functionals is discussed. © 1997 John Wiley & Sons, Inc.Type of Medium: Electronic Resource -
11Articles: DFG German National LicensesStaff View
ISSN: 0020-7608Keywords: Chemistry ; Theoretical, Physical and Computational ChemistrySource: Wiley InterScience Backfile Collection 1832-2000Topics: Chemistry and PharmacologyNotes: Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we performed fully self-consistent exact exchange-only density functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The results are very similar to the ones obtained with the Hartree-Fock approach. Furthermore, we present results for ground states of positive atomic ions including correlation contributions in the approximation of Colle and Salvetti. It is found that the scheme performs significantly better than do conventional Kohn-Sham calculations. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 95-110, 1997Additional Material: 4 Ill.Type of Medium: Electronic Resource