Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution
作者： Patrick Merlot , Róbert Izsák , Alex Borgoo , Thomas Kjærgaard , Trygve Helgaker
DOI: 10.1063/1.4894267
关键词:
摘要: Three new variants of the auxiliary-density-matrix method (ADMM) Guidon, Hutter, and VandeVondele [J. Chem. Theory Comput. 6, 2348 (2010)] are presented with common feature that they have a simplified constraint compared full orthonormality requirement earlier ADMM1 method. All ADMM tested for accuracy performance in all-electron B3LYP calculations several commonly used basis sets. The effect choice exchange functional exchange–correction term is also investigated.
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