Optimized Effective Potential Method and KLI Approximation for Systems with Degenerate Orbitals in the LCAO Calculations

Fumihiko Aiga; Tsukasa Tada

doi:10.1143/jpsj.71.470

Journal of the Physical Society of Japan

Online ISSN : 1347-4073
Print ISSN : 0031-9015
ISSN-L : 0031-9015

Optimized Effective Potential Method and KLI Approximation for Systems with Degenerate Orbitals in the LCAO Calculations

Fumihiko Aiga, Tsukasa Tada

著者情報

キーワード: density-functional theory, optimized effective potential, LCAO, degeneracy, Green's function

ジャーナル認証あり

2002 年 71 巻 2 号 p. 470-475

DOI https://doi.org/10.1143/jpsj.71.470

詳細

抄録

A new formulation of the optimized effective potential (OEP) method is presented. Our OEP method is applicable to the linear combination of atomic orbital (LCAO) calculation for systems which have degenerate orbitals, in contrast to the conventional OEP method. An approximation to our OEP equation for the exchange-correlation (xc) potential, similar to the KLI approximation, is derived.