期刊
COMPUTER PHYSICS COMMUNICATIONS
卷 181, 期 2, 页码 426-439出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cpc.2009.10.014
关键词
Electron density; Density matrix; Natural orbitals; Multiconfiguration wave functions
资金
- Communaute francaise of Belgium (Action de Recherche Concertee)
- Belgian National Fund for Scientific Research (FRFC/IISN Convention)
A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non-relativistic or relativistic Breit-Pauli approximation. It is first stressed that the density function is not a priori spherically symmetric in the general open shell case. Ways of building it as a spherical symmetric function are discussed, from which the radial electron density function emerges. This function is written in second quantized coupled tensorial form for exploring the atomic spherical symmetry. The calculation of its expectation value is performed using the angular momentum theory in orbital, spin, and quasispin spaces, adopting a generalized graphical technique. The natural orbitals are evaluated from the diagonalization of the density matrix.
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