期刊
PHYSICAL REVIEW A
卷 80, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.80.052502
关键词
density functional theory; differential equations; excited states; ground states; helium neutral atoms; quantum theory; SCF calculations; wave functions
资金
- Deutsche Forschungsgemeinschaft
From the local force equation of quantum mechanics and by expanding the interacting wave function in terms of the noninteracting Kohn-Sham wave function, we derive differential equations defining the local Hartree-exchange and the local correlation potential of density functional theory. The derived equations apply to time-dependent as well as to time-independent problems. Approximations to the correlation part of the interacting wave function result in approximations to the effective potential which take the Hartree-exchange forces into account exactly. Under some assumptions, we find explicit expressions for the local effective potential. We analyze the local Hartree-exchange-only approximation for the ground and the first two excited states of an exactly solvable one-dimensional model system of helium and compare the results to an optimized effective potential approach.
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