Noniterative accurate algorithm for the exact exchange potential of density-functional theory
- Institute of Physical Chemistry of the Polish Academy of Sciences, ulica Kasprzaka 44/52, 01-224 Warsaw (Poland)
An algorithm for determination of the exchange potential is constructed and tested. It represents a one-step procedure based on the equations derived by Krieger, Li, and Iafrate (KLI) [Phys. Rev. A 46, 5453 (1992)], implemented already as an iterative procedure by Kuemmel and Perdew [Phys. Rev. Lett. 90, 043004 (2003)]. Due to suitable transformation of the KLI equations, we can solve them avoiding iterations. Our algorithm is applied to the closed-shell atoms, from Be up to Kr, within the DFT exchange-only approximation. Using pseudospectral techniques for representing orbitals, we obtain extremely accurate values of total and orbital energies with errors at least four orders of magnitude smaller than known in the literature.
- OSTI ID:
- 21020716
- Journal Information:
- Physical Review. A, Vol. 76, Issue 4; Other Information: DOI: 10.1103/PhysRevA.76.042510; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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