Manby, F. R. and Knowles, Peter James  ORCID: https://orcid.org/0000-0003-4657-6331
2001.
Poisson equation in the Kohn-Sham Coulomb problem.
Physical Review Letters
87
(16)
, 163001.
10.1103/PhysRevLett.87.163001
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Abstract
We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory.
| Item Type: | Article |
|---|---|
| Date Type: | Publication |
| Status: | Published |
| Schools: | Schools > Chemistry |
| Additional Information: | 3 pp. |
| Publisher: | American Physical Society |
| ISSN: | 0031-9007 |
| Last Modified: | 05 May 2023 17:26 |
| URI: | https://orca.cardiff.ac.uk/id/eprint/1449 |
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