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The gradient of the total energy for metals

โœ Scribed by Miklos Kertesz

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
243 KB
Volume
106
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

A new term occurs in Ihe evprsssion

for the gradient of the total encr_ey in Hartree-Fock thsory with respecr to the nuclear coordinates for systems with psrtially filled energy bands. This is due to the chzuqes of the ground s131e contigumtion upon geometry for metals; the numerical work to evaluate this confiurarion force is minor.

๐Ÿ“œ SIMILAR VOLUMES

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