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基于驱动相似重整化群的电子关联多参考理论。

Multireference Theories of Electron Correlation Based on the Driven Similarity Renormalization Group.

作者信息

Li Chenyang, Evangelista Francesco A

机构信息

Department of Chemistry and Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA; emails:

出版信息

Annu Rev Phys Chem. 2019 Jun 14;70:245-273. doi: 10.1146/annurev-physchem-042018-052416. Epub 2019 Mar 20.

DOI:10.1146/annurev-physchem-042018-052416
PMID:30893000
Abstract

The driven similarity renormalization group (DSRG) provides an alternative way to address the intruder state problem in quantum chemistry. In this review, we discuss recent developments of multireference methods based on the DSRG. We provide a pedagogical introduction to the DSRG and its various extensions and discuss its formal properties in great detail. In addition, we report several illustrative applications of the DSRG to molecular systems.

摘要

驱动相似重整化群（DSRG）为解决量子化学中的闯入态问题提供了一种替代方法。在本综述中，我们讨论了基于DSRG的多参考方法的最新进展。我们对DSRG及其各种扩展进行了深入浅出的介绍，并详细讨论了其形式性质。此外，我们报告了DSRG在分子系统中的几个示例性应用。

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