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Molecular dynamics calculation of elastic constants for a crystalline system in equilibrium

โœ Scribed by Ray, John; Moody, Michael; Rahman, Aneesur

Book ID
115524065
Publisher
The American Physical Society
Year
1985
Tongue
English
Weight
177 KB
Volume
32
Category
Article
ISSN
1098-0121

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IMiCMO: a new integrated ab initio multi
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โœ Shoji Morita; Shogo Sakai ๐Ÿ“‚ Article ๐Ÿ“… 2001 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 117 KB

## Abstract A new computational scheme integrating ab initio multicenter molecular orbitals for determining forces of individual atoms in large cluster systems is presented. This method can be used to treat systems of many molecules, such as solvents by quantum mechanics. The geometry parameters ob