Cuevas-Saavedra Rogelio, Ayers Paul W, Staroverov Viktor N
Department of Chemistry, The University of Western Ontario, London, Ontario N6A 5B7, Canada.
Department of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario L8S 4M1, Canada.
J Chem Phys. 2015 Dec 28;143(24):244116. doi: 10.1063/1.4937943.
We describe a practical algorithm for constructing the Kohn-Sham exchange-correlation potential corresponding to a given second-order reduced density matrix. Unlike conventional Kohn-Sham inversion methods in which such potentials are extracted from ground-state electron densities, the proposed technique delivers unambiguous results in finite basis sets. The approach can also be used to separate approximately the exchange and correlation potentials for a many-electron system for which the reduced density matrix is known. The algorithm is implemented for configuration-interaction wave functions and its performance is illustrated with numerical examples.
我们描述了一种实用算法，用于构建与给定二阶约化密度矩阵相对应的科恩-沈（Kohn-Sham）交换关联势。与传统的科恩-沈反演方法不同，传统方法是从基态电子密度中提取此类势，而本文提出的技术在有限基组中能给出明确的结果。该方法还可用于近似分离已知约化密度矩阵的多电子系统的交换势和关联势。该算法针对组态相互作用波函数进行了实现，并通过数值示例展示了其性能。
