Density Functional Theory
Self-Consistent Equations Including Exchange and Correlation efffects
To download the article click on the link below: http://lptms.u-psud.fr/nicolas_pavloff/files/2010/03/PhysRev.140.A11331.pdf
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Density Functional Theory
Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
Axel D. Becke Department of Chemistry, Queen’s University, Kingston, Ontario, Canada K7L 3N6 ABSTRACT A systematic procedure for refining…
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Hartree-Fock Method
A density-functional model of the dispersion interaction
Axel D. Becke a) and Erin R. Johnson Department of Chemistry, Queen’s University , Kingston, Ontario K7L 3N6, Canada a) Electronic mail: beck…
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Density Functional Theory
Density functional theory for transition metals and transition metal chemistry
Abstract: We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered inc…
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Theories
Density-functional thermochemistry. II. The effect of the Perdew-Wang generalized-gradient correlation correction
Becke, Axel D. AA(Department of Chemistry, Queen's University, Kingston, Ontario, Canada K7L 3N6) The Journal of Chemical Physics, Volume …
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Theories
Density‐functional thermochemistry. I. The effect of the exchange‐only gradient correction
Axel D. Becke The Journal of Chemical Physics 96 , 2155 (1992) ABSTRACT Previous work by the author on diatomic molecules and by others on …
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Theories
A new mixing of Hartree–Fock and local density‐functional theories
Axel D. Becke ABSTRACT Previous attempts to combine Hartree–Fock theory with local density‐functional theory have been unsuccessful in appli…
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Theories
Multiband model for the electronic structure of Sr2TiO4
Krzysztof RoŚciszewski , Przemysław Piekarz, Andrzej M. OleŚ First published: 27 April 2017 Full pu…
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Density Functional Theory
Efficient construction of exchange and correlation potentials by inverting the Kohn–Sham equations
Alexei A. Kananenka, Sviataslau V. Kohut, Alex P. Gaiduk, Ilya G. Ryabinkin, and Viktor N. Staroverov a) ABSTRACT Given a set of canonica…
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Density Functional Theory
Local energy and chemical potential equations and the exchange-correlation potential
N.H. March Abstract: Local energy and chemical potential equations are considered in some detail in relation to low-order density matrices. Som…
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Electronic Properties
Generalized Kohn-Sham schemes and the band-gap problem
A. Seidl , A. Görling , P. Vogl , J. A. Majewski , and M. Levy Phys. Rev. B 53 , 3764 – Published 15 February 1996 ABSTRACT As an alt…
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