Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution

Journal Article · Sun Sep 07 00:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4894267· OSTI ID:22419854

Merlot, Patrick; Izsák, Róbert; Borgoo, Alex; Helgaker, Trygve; Reine, Simen ^[1]; Kjærgaard, Thomas ^[2]

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1. Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo (Norway)
2. The qLEAP Center for Theoretical Chemistry, Department of Chemistry, Aarhus University, 8000 Aarhus C (Denmark)

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 several commonly used basis sets. The effect of the choice of the exchange functional for the ADMM exchange–correction term is also investigated.

• OSTI ID: 22419854
• Journal Information: Journal of Chemical Physics, Vol. 141, Issue 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACCURACY
DENSITY MATRIX
ELECTRONS
HARTREE-FOCK METHOD