期刊
JOURNAL OF CHEMICAL PHYSICS
卷 136, 期 22, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4728156
关键词
density functional theory; exchange interactions (electron); SCF calculations; total energy
Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local potential, under constraints for the effective potential that guarantee it is free from SI errors and consequently asymptotically correct. More specifically, we constrain the Hartree, exchange and correlation potential to be the electrostatic potential of a non-negative effective repulsive density of N - 1 electrons. In this way, the optimal effective potentials exhibit the correct asymptotic decay, resulting in significantly improved one-electron properties. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4728156]
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