A non-local Hartree-Fock approach to embedding
作者： A N Andriotis
DOI: 10.1088/0953-8984/2/4/021
关键词: Ion 、 Electronic structure 、 Atom (order theory) 、 Impurity 、 Excited state 、 Jellium 、 Atomic physics 、 Embedding 、 Chemistry 、 Hartree–Fock method
摘要: A new non-local Hartree-Fock approach to the embedding of a single impurity (atom, ion or molecule) into solid is proposed. The method, which based on both coupled calculational scheme and Green function method Inglesfield, aims at calculating lifetimes electronic states embedded impurity, either in its ground an excited state. As example, author presents application this Li He atom metallic jellium.
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