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Approximate Self-Consistent Potentials for Density-Functional-Theory Exchange-Correlation Functionals

Published

Author(s)

Mauricio Cafiero, Carlos A. Gonzalez

Abstract

We show that potentials for exchange-correlation functionals within the Kohn-Sham Density Functional Theory framework may be written as potentials for simpler functionals multiplied by a factor close to unity, and in a self-consistent field calculation, these effective potentials find the correct self-consistent solutions. This simple theory is demonstrated with self-consistent exchange-only calculations of the atomization energies of some small molecules using the PKZB meta-GGA exchange functional. The atomization energies obtained with our method agree with or surpass previous meta-GGA calculations performed in a non-self-consistent manner. The results of this work suggest the utility of this simple theory to approximate exchange-correlation potentials corresponding to energy functionals too complicated to generate closed forms for their potentials. We hope that this method will encourage the development of complex functionals which have correct boundary conditions and are free of self-interaction errors without the worry that the functionals are too complex to differentiate to obtain potentials.
Citation
Physical Review A (Atomic, Molecular and Optical Physics)
Volume
71
Issue
No. 4

Keywords

approximate potential, density functional theory, exact exchange, exchange-correlation functional, Hyper-GGA, Meta-GGA

Citation

Cafiero, M. and Gonzalez, C. (2005), Approximate Self-Consistent Potentials for Density-Functional-Theory Exchange-Correlation Functionals, Physical Review A (Atomic, Molecular and Optical Physics) (Accessed November 29, 2022)
Created April 1, 2005, Updated February 17, 2017