DOI: 10.1063/1.466887. An implementation of analytic second derivatives of the gradient-corrected density functional energy

An implementation of analytic second derivatives of the gradient-corrected density functional energy

10.1063/1.466887

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We report an implementation of analytic second derivatives with respect to nuclear displacement of the Kohn–Sham energy for gradient-corrected functionals. The second derivative equations are given in a form well-suited for computer implementation, and the exchange-correlation contributions are discussed in detail. The algorithms presented have favorable asymptotic exchange-correlation cost scaling requirements relative to other aspects of the calculation. The results obtained show that analytic calculation of Kohn–Sham second derivatives is indeed a viable technique in practice.

Bibliography

Johnson, B. G., & Fisch, M. J. (1994). An implementation of analytic second derivatives of the gradient-corrected density functional energy. The Journal of Chemical Physics, 100(10), 7429â7442.

Authors 2

Benny G. Johnson (first)
Michael J. Fisch (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:27 a.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 6:37 a.m.)
Indexed	25 minutes ago (Aug. 30, 2025, 12:09 p.m.)
Issued	31 years, 3 months ago (May 15, 1994)
Published	31 years, 3 months ago (May 15, 1994)
Published Print	31 years, 3 months ago (May 15, 1994)

Funders 0

None

BibTeX

@article{Johnson_1994, title={An implementation of analytic second derivatives of the gradient-corrected density functional energy}, volume={100}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.466887}, DOI={10.1063/1.466887}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Johnson, Benny G. and Fisch, Michael J.}, year={1994}, month=may, pages={7429–7442} }

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