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Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory

โœ Scribed by De Proft, Frank; Liu, Shubin; Parr, Robert G.


Book ID
120916057
Publisher
American Institute of Physics
Year
1997
Tongue
English
Weight
391 KB
Volume
107
Category
Article
ISSN
0021-9606

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โœ Martin Grigorov; Jacques Weber; Henry Chermette; Jean M. J. Tronchet ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 184 KB ๐Ÿ‘ 2 views

The purpose of the present work was to develop a method allowing one to extract the information needed for the construction of the internal chemical hardness tensor at the molecular orbital level from standard density functional calculations. This method is based on the Janak theorem and on the exte