期刊
CHEMPHYSCHEM
卷 13, 期 13, 页码 3172-3178出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201200317
关键词
coupled cluster methods; electronic spectra; manganese; oxygen; quantum chemistry
资金
- Gobierno del Principado de Asturias in the frame of the Plan de Ciencia, Tecnologia e Innovacion PCTI de Asturias
The coupled cluster method is applied to a strongly correlated lattice Hamiltonian, and the coupled cluster linear response method is extended to the calculation of electronic spectra by finding an approximation to a resolvent operator which describes the spectral response of the coupled cluster solution to excitation operators. In this spectral coupled cluster method, the ground and excited states appear as resonances in the spectra, and the resolvent can be iteratively improved in selected spectral regions. The method is applied to a MnO2 plane model which corresponds to previous experimental works.
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