Kinetic and potential energy of isoelectronic atomic ions from density functional theory compared with exact values
作者:
Andrzej A. Jarzecki,
Ernest R. Davidson,
期刊:
Molecular Physics
(Taylor Available online 2000)
卷期:
Volume 98,
issue 16
页码: 1089-1097
ISSN:0026-8976
年代: 2000
DOI:10.1080/00268970050080456
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
The performance of the Fock exchange and the two most common Becke exchange functionals, B88 and B3, in combination with Perdew and Wang's correlation functional (PW91) has been studied for highly charged atomic ions. The study focuses on the accuracy of the components of total energy: kinetic and potential energy. It is found that Becke's exchange functionals introduce a significant error in the kinetic and nuclear attraction energy for most ions studied, and the use of these exchange functionals might lead to inaccurate momentum distributions when their Kohn-Sham orbitals are transformed to momentum space.
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