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Energy as a functional of the density matrix

✍ Scribed by M. Berrondo; O. Goscinski

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 310 KB
Volume: 9
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560090812

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It is shown, by calculations in He and Ne with HF densities, that the improvement obtained when gradient corrections are added to the iocal approximation to the kinetic enegg, arises from a detailed improvement in the kinetic energy density. Approximate energy density functionals [l] have