Recently suggested improvements on molecular quadrature schemes are examined for use in ab initio molecular dynamics. The method is tested on three systems: the water molecule, its proton bound dimer H50~ and a hydrogen bound molecular complex of water. Significant savings over standard procedures f
β¦ LIBER β¦
Density Functional Theory || Ab Initio Molecular Dynamics
β Scribed by Sholl, David S.; Steckel, Janice A.
- Book ID
- 120411275
- Publisher
- John Wiley & Sons, Inc.
- Year
- 2009
- Weight
- 735 KB
- Category
- Article
- ISBN
- 0470373172
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