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Molecular Dynamics and ab initio Total Energy Calculations

✍ Scribed by Payne, M.; Joannopoulos, J.; Allan, D.; Teter, M.; Vanderbilt, David


Book ID
115537852
Publisher
The American Physical Society
Year
1986
Tongue
English
Weight
132 KB
Volume
56
Category
Article
ISSN
0031-9007

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Ab initio molecular dynamics calculation
✍ K. Schwarz; E. Nusterer; P. Margl; P. E. BlΓΆchl πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 251 KB πŸ‘ 1 views

The modern versions of the density functional theory DFT , especially those using the Ε½ . Ε½ . generalized gradient approximation GGA , have reached almost chemical accuracy and thus can be applied to study problems of real chemical interest such as catalysis. The Ε½ . important equations for the DFT,