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Accurate and efficient method for the treatment of exchange in a plane-wave basis
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Sorouri, A., Foulkes, W. M. C. and Hine, Nicholas (2006) Accurate and efficient method for the treatment of exchange in a plane-wave basis. Journal of Chemical Physics, 124 (6). 064105 . doi:10.1063/1.2166016 ISSN 0021-9606.
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Official URL: http://dx.doi.org/10.1063/1.2166016
Abstract
We describe an accurate and efficient extension of Chawla and Voth’s [J. Chem. Phys.108, 4697 (1998)] plane-wave based algorithm for calculating exchange energies, exchange energy densities, and exchange energy gradients with respect to wave-function parameters in systems of electrons subject to periodic boundary conditions. The theory and numerical results show that the computational effort scales almost linearly with the number of plane waves and quadratically with the number of vectors. To obtain high accuracy with relatively few [Math Processing Error] vectors, we use an adaptation of Gygi and Baldereschi’s [Phys. Rev. B34, 4405 (1986)] method for reducing Brillouin-zone integration errors.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | ||||
Journal or Publication Title: | Journal of Chemical Physics | ||||
Publisher: | American Institute of Physics | ||||
ISSN: | 0021-9606 | ||||
Official Date: | 2006 | ||||
Dates: |
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Volume: | 124 | ||||
Number: | 6 | ||||
Article Number: | 064105 | ||||
DOI: | 10.1063/1.2166016 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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