DOI: 10.1063/1.476307. Exact exchange in <i>ab initio</i> molecular dynamics: An efficient plane-wave based algorithm

Exact exchange in ab initio molecular dynamics: An efficient plane-wave based algorithm

10.1063/1.476307

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A plane-wave based algorithm is presented for the efficient evaluation of exact (Hartree–Fock) exchange. The theory and numerical results show that the method scales linearly with the number of plane waves. A new, in principle exact, procedure is also defined for the construction of the exchange potential within a Vanderbilt pseudopotential (PP) scheme. The present plane-wave+PP approach can be used in ab initio molecular dynamics (AIMD) algorithms employing exact exchange, thus significantly extending the range of AIMD methodology.

Bibliography

Chawla, S., & Voth, G. A. (1998). Exact exchange in ab initio molecular dynamics: An efficient plane-wave based algorithm. The Journal of Chemical Physics, 108(12), 4697â4700.

Authors 2

Sanjay Chawla (first)
Gregory A. Voth (additional)

References 20 Referenced 67

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10.1063/1.464913 / J. Chem. Phys. (1993)
10.1063/1.473933 / J. Chem. Phys. (1997)
10.1103/PhysRevLett.79.1539 / Phys. Rev. Lett. (1997)
10.1103/PhysRevB.15.2884 / Phys. Rev. B (1977)
{'key': '2024020708121915000_r7'}
10.1103/PhysRevB.53.3764 / Phys. Rev. B (1996)
{'key': '2024020708121915000_r9'}
{'key': '2024020708121915000_r10', 'first-page': '1716', 'volume': '6', 'year': '1992', 'journal-title': 'SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal.'} / SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. (1992)
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{'key': '2024020708121915000_r17'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 4:15 a.m.)
Deposited	1 year, 6 months ago (Feb. 7, 2024, 3:55 a.m.)
Indexed	2 weeks, 5 days ago (Aug. 7, 2025, 5:18 p.m.)
Issued	27 years, 5 months ago (March 22, 1998)
Published	27 years, 5 months ago (March 22, 1998)
Published Print	27 years, 5 months ago (March 22, 1998)

Funders 0

None

BibTeX

@article{Chawla_1998, title={Exact exchange in ab initio molecular dynamics: An efficient plane-wave based algorithm}, volume={108}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.476307}, DOI={10.1063/1.476307}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Chawla, Sanjay and Voth, Gregory A.}, year={1998}, month=mar, pages={4697–4700} }

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