科研之友
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摘要
The virial theorem, the Levy-Perdew relation and the differential virial theorem are derived for density-scaled Kohn-Sham systems. Earlier it was shown that there exists a value of the scaling factor for which the correlation energy disappears and we should treat only exchange for which a simple approximation was proposed. The new Levy-Perdew relation is applied to judge the quality of this approximation.
- 出版日期2015-7-18
