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张量超收缩运动方程二阶近似耦合簇：O(N4)时间的电子激发能。

Tensor hypercontraction equation-of-motion second-order approximate coupled cluster: electronic excitation energies in O(N4) time.

机构信息

Department of Chemistry and the PULSE Institute, Stanford University , Stanford, California 94305, United States.

出版信息

J Phys Chem B. 2013 Oct 24;117(42):12972-8. doi: 10.1021/jp4021905. Epub 2013 Sep 11.

DOI:10.1021/jp4021905
PMID:23964979
Abstract

The tensor hypercontraction (THC) formalism is applied to equation-of-motion second-order approximate coupled cluster singles and doubles (EOM-CC2). The resulting method, THC-EOM-CC2, is shown to scale as O(N4), a reduction of one order from the formal O(N5) scaling of conventional EOM-CC2. Numerical tests for a variety of molecules show that errors of less than 0.02 eV are introduced into the excitation energies.

摘要

张量重张缩（THC）形式体系被应用于含时微扰二级近似耦合簇单双激发（EOM-CC2）理论。所得的方法 THC-EOM-CC2 的计算复杂度为 O(N4)，比传统 EOM-CC2 的理论复杂度 O(N5)降低了一个数量级。对多种分子的数值测试表明，激发能的误差小于 0.02 eV。

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