文章基本信息

标题：Circulant orbitals for atoms and molecules
本地全文：下载
作者：Robert G. Parr ; Min-Bo Chen
期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1981
卷号：78
期号：3
页码：1323-1326
DOI：10.1073/pnas.78.3.1323
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：Circulant orbitals {phi}n for a closed-shell system are the orbitals obtained when the N canonical orthonormal Hartree-Fock orbitals {lambda}[unk] are subjected to a unitary transformation which is the discrete Fourier transformation: {phi}n = 1/{surd}N {Sigma}[unk]{lambda}[unk]{omega}(n-1)([unk]-1), where {omega} = exp(2{pi}i/N). Electron densities associated with the orbitals {phi}n are each close to the average total electron density. The Fock matrix, diagonal for canonical orbitals, for circulant orbitals is a Hermitian circulant matrix, {varepsilon}m, m+q = 1/N {Sigma}[unk]{varepsilon}[unk]{omega}q([unk]-1), where the {varepsilon}[unk] are the canonical orbital energies. The states ^F{phi}n are uniformly distributed on the surface of a sphere in Hilbert space.
关键词：Hartree-Fock method ; localized orbitals ; density functional theory