A potential function expressed by intermolecular overlap integrals between localized molecular orbitals for water is proposed for liquid state simulations. The parameters for the potential function are calculated using the interaction energies resulting from ab initio calculations based on the MetIl
✦ LIBER ✦
Atomic scattering potentials for an aluminum surface: Test of ab initio calculations
✍ Scribed by P. Tiwald; C. Lemell; A. Schüller; H. Winter; J. Burgdörfer
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 632 KB
- Volume
- 269
- Category
- Article
- ISSN
- 0168-583X
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