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Cited by 608

The DOI matches its Crossref record; 54 of the 54 references it cites were found in a registry or an index.

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

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Guidon, Manuel, Hutter, Jürg, VandeVondele, Joost·2010·Journal of Chemical Theory and Computation
DOI 10.1021/ct1002225
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Abstract

The calculation of Hartree-Fock exchange (HFX) is computationally demanding for large systems described with high-quality basis sets. In this work, we show that excellent performance and good accuracy can nevertheless be obtained if an auxiliary density matrix is employed for the HFX calculation. Several schemes to derive an auxiliary density matrix from a high-quality density matrix are discussed. Key to the accuracy of the auxiliary density matrix methods (ADMM) is the use of a correction based on standard generalized gradient approximations for HFX. ADMM integrates seamlessly in existing HFX codes and, in particular, can be employed in linear scaling implementations. Demonstrating the performance of the method, the effect of HFX on the structure of liquid water is investigated in detail using Born-Oppenheimer molecular dynamics simulations (300 ps) of a system of 64 molecules. Representative for large systems are calculations on a solvated protein (Rubredoxin), for which ADMM outperforms the corresponding standard HFX implementation by approximately a factor 20.

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Metadata

Authors
Guidon, M., Hutter, J., & VandeVondele, J.
Venue
Journal of Chemical Theory and Computation
Publisher
American Chemical Society (ACS)
Published
2010-07-01
Volume
6
Issue
8
Pages
2348-2364
ISSN
  • 1549-9618 (ISSN-L)
  • 1549-9626
DOI
10.1021/ct1002225
OpenAlex
W1968755006
Cited by
608
References
54
FWCI
5.52
Type
journal article
Language
en
Open access
green

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