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Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations
Abstract
The application of gradient-corrected exchange-correlation functionals in total-energy calculations using a plane-wave basis set is discussed. The usual form of the exchange-correlation potential includes gradients whose calculation requires the use of a high-quality representation of the density which is computationally expensive in both memory and time. These problems may be overcome by defining an exchange-correlation potential for the discrete set of grid points consistent with the discretized form of the exchange-correlation energy that is used in Car-Parrinello-type total-energy calculations. This potential can be calculated exactly on the minimum fast-Fourier-transform grid and gives improved convergence and stability as well as computational efficiency.
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Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
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Metadata
- Authors
- White, J. A., & Bird, D. M.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1994-08-15
- Volume
- 50
- Issue
- 7
- Pages
- 4954-4957
- ISSN
- 0163-1829 (ISSN-L)
- 1095-3795
- OpenAlex
- W2072128348
- Cited by
- 1,198
- References
- 1
- FWCI
- 9.03
- Type
- journal article
- Language
- en
- Open access
- closed
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- White, J. A., & Bird, D. M. (1994). Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations. Physical Review B. https://doi.org/10.1103/physrevb.50.4954
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