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Exchange−Correlation Energy Density from Virial Theorem

✍ Scribed by Cruz, Federico G.; Lam, Kin-Chung; Burke, Kieron

Book ID
120512591
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
155 KB
Volume
102
Category
Article
ISSN
1089-5639

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📜 SIMILAR VOLUMES

Virial exchange–correlation energy densi
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## Application of the virial theorem to the interelectronic Coulomb repulsion shows that the virial of the exchange potential yields the exchange energy. However, the virial of the correlation potential does not yield the correlation energy. We have recently constructed a ''hypercorrelated'' potent

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Recently, we used Helmholtz's theorem to construct an unambiguous exchange᎐correlation energy density for use in density functional theory. This energy density requires only knowledge of the density dependence of the exchange᎐correlation energy functional, E , for its calculation. We calculate this