Self-Consistent Localized Orbitals in Polyatomic Systems

概要

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Properties of distorted localized orbitals obtained from the Adams-Gilbert equation are studied. An account is given of a relationship between distorted localized orbitals φ in the real manifold and orbitals φ^0 of a chosen "model subsystem". Each φ can be written as a sum of a "localized orbital" φ and the remaining part δφ in the virtual manifold. The orbital φ is defined through an equation with optimized pseudopotential which makes deviation of φ from the corresponding model orbital φ^0 least. It is shown that φ is equal to φ^0 up to the first order in δφ. Appropriateness of the choice of model subsystems or model orbitals in a particular polyatomic system can be judged by the relative magnitude of δφ to φ^0. That is, the smaller ∣δφ/φ^0∣ is, the better the choice of model orbitals. An expression of δφ convenient for a calculation is given.
社団法人日本物理学会の論文
1975-07-15