Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
نویسندگان
چکیده
منابع مشابه
Charge-constrained auxiliary-density-matrix methods for the Hartree-Fock exchange contribution.
Three new variants of the auxiliary-density-matrix method (ADMM) of Guidon, Hutter, and VandeVondele [J. Chem. Theory Comput. 6, 2348 (2010)] are presented with the common feature that they have a simplified constraint compared with the full orthonormality requirement of the earlier ADMM1 method. All ADMM variants are tested for accuracy and performance in all-electron B3LYP calculations with s...
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Ö. Legeza,1,* L. Veis,1,2,† A. Poves,3,‡ and J. Dukelsky4,§ 1Strongly Correlated Systems “Lendület” Research group, Wigner Research Centre for Physics, H-1525 Budapest, Hungary 2J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic (ASCR), CZ-18223 Prague, Czech Republic 3Departamento de Fı́sica Teórica e IFT-UAM/CSIC, Universidad Autónoma de Madrid, 28049 Madri...
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ژورنال
عنوان ژورنال: Journal of Chemical Theory and Computation
سال: 2010
ISSN: 1549-9618,1549-9626
DOI: 10.1021/ct1002225