SCF methods for excited states
SCF methods for excited states
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激发态的 SCF 方法
DOI：
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发表时间：
2009
期刊：
影响因子：
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通讯作者：
Larilyn Zeller Stenkamp
中科院分区：
文献类型：
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作者：
E. Davidson;Larilyn Zeller Stenkamp
本文给出了几种激发态的SCF计算算法。单哈密顿方法可以公式化，使其适用于粒子或空穴型的双重态或粒子-空穴三重态。只有当粒子-空穴单重态与基态具有不同的对称性时，单哈密顿方法才适用于它们。序贯正交化方法由于不适用于空穴态而受到更大的限制。然而，顺序正交化方法确实适用于激发单重态，只要激发来自最高填充轨道。
Algorithms are presented for SCF calculations on several types of excited states. The one-Hamiltonian method can be formulated so that it applies to either particle- or hole-type doublet states or to particle-hole triplet states. The one-Hamiltonian method works for particle-hole singlet states only if they are of different symmetry from the ground state. The sequential orthogonalization method is more restricted since it does not work for hole states. The sequential orthogonalization method, however, does apply to excited singlet states, provided the excitation is from the highest filled orbital.