Chemistry Publications
Document Type
Article
Publication Date
12-28-2015
Journal
The Journal of Chemical Physics
Volume
143
Issue
24
URL with Digital Object Identifier
https://doi.org/10.1063/1.4937943
Abstract
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.
Notes
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in [Kohn–Sham exchange-correlation potentials from second-order reduced density matrices. The Journal of Chemical Physics 143, 24 (2015)] and may be found at https://doi.org/10.1063/1.4937943.