Chemistry Publications
Document Type
Article
Publication Date
2017
Journal
The Journal of Chemical Physics
Volume
147
Issue
16
URL with Digital Object Identifier
https://doi.org/10.1063/1.5003825
Abstract
We suggest a non-iterative analytic method for constructing the exchange-correlation potential, vXC(r), of any singlet ground-state two-electron system. The method is based on a convenient formula for vXC(r) in terms of quantities determined only by the system’s electronic wave function, exact or approximate, and is essentially different from the Kohn–Sham inversion technique. When applied to Gaussian-basis-set wave functions, the method yields finite-basis-set approximations to the corresponding basis-set-limit vXC(r), whereas the Kohn–Sham inversion produces physically inappropriate (oscillatory and divergent) potentials. The effectiveness of the procedure is demonstrated by computing accurate exchange-correlation potentials of several two-electron systems (helium isoelectronic series, H2, H3+) using common ab initio methods and Gaussian basis sets.
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 [Exact exchange-correlation potentials of singlet two-electron systems. The Journal of Chemical Physics 147, 16 (2017)] and may be found at https://doi.org/10.1063/1.5003825.