期刊
CHEMICAL PHYSICS LETTERS
卷 400, 期 1-3, 页码 90-93出版社
ELSEVIER
DOI: 10.1016/j.cplett.2004.10.075
关键词
-
Two methods for extracting ionization energies from the two-particle reduced density matrix (2-RDM) are explored: (i) diagonalization of the Hamiltonian in the basis of a single annihilation operator applied to the ground-state wave function |psi(g)> and (ii) diagonalization of the Hamiltonian in the basis of two annihilation and one creation operators applied to the ground-state |psi(g)>. While the second basis set is more accurate, its Hamiltonian matrix elements depend upon the 3- and 4-RDMs. Using cumulant theory, however, we can approximate the 3- and 4-RDMs as functionals of the 2-RDM. Both methods are illustrated with calculations on a series of atoms and molecules. (C) 2004 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据