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Total energy calculations with non-spherical LMTO charge densities

โœ Scribed by K.H. Weyrich


Publisher
Elsevier Science
Year
1985
Tongue
English
Weight
273 KB
Volume
54
Category
Article
ISSN
0038-1098

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Non-local density functional calculation
โœ Noriyuki Kurita; Kinya Kobayashi; Hiroki Kumahora; Kazutami Tago; Kunio Ozawa ๐Ÿ“‚ Article ๐Ÿ“… 1992 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 503 KB

Using a molecular orbital method based on the non-local density functional formalism, we have calculated the binding energies and HOMO-LUMO gaps of carbon fullerenes C,, assuming that all bond lengths in each fullerene are the same. The results are as follows: ( I ) The fullerenes containing quadril