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

Abstract

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.

Authors:
; ; ; ;  [1];  [2]
  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)
Publication Date:
OSTI Identifier:
22419854
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 9; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ACCURACY; DENSITY MATRIX; ELECTRONS; HARTREE-FOCK METHOD

Citation Formats

Merlot, Patrick, Izsák, Róbert, Borgoo, Alex, Helgaker, Trygve, Reine, Simen, and Kjærgaard, Thomas. Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution. United States: N. p., 2014. Web. doi:10.1063/1.4894267.
Merlot, Patrick, Izsák, Róbert, Borgoo, Alex, Helgaker, Trygve, Reine, Simen, & Kjærgaard, Thomas. Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution. United States. https://doi.org/10.1063/1.4894267
Merlot, Patrick, Izsák, Róbert, Borgoo, Alex, Helgaker, Trygve, Reine, Simen, and Kjærgaard, Thomas. 2014. "Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution". United States. https://doi.org/10.1063/1.4894267.
@article{osti_22419854,
title = {Charge-constrained auxiliary-density-matrix methods for the Hartree–Fock exchange contribution},
author = {Merlot, Patrick and Izsák, Róbert and Borgoo, Alex and Helgaker, Trygve and Reine, Simen and Kjærgaard, Thomas},
abstractNote = {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.},
doi = {10.1063/1.4894267},
url = {https://www.osti.gov/biblio/22419854}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 9,
volume = 141,
place = {United States},
year = {Sun Sep 07 00:00:00 EDT 2014},
month = {Sun Sep 07 00:00:00 EDT 2014}
}