Ab initio molecular dynamics calculation
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K. Schwarz; E. Nusterer; P. Margl; P. E. BlΓΆchl
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Article
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1997
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John Wiley and Sons
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English
β 251 KB
π 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,