Mist: A New Interatomic Potential Function
β Scribed by Ajit J. Thakkar; Vedene H. Smith Jr.
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 515 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
A static method is presented for investigating the mechanical stability of interatomic potential functions used in computer simulations of material systems. The potential functions are assumed to be composed of a pair interatomic potential term and a density dependent term. Two minimal criteria for
The errors made when large chemical systems are replaced by small models are discussed: interrupted charge transfer, missing structure constraints, neglected long-range interactions. A combined quantum mechanics (QM)-interatomic potential function (Pot) approach is described. Characteristic features
## A preliminary account is given of a perturbation method for calculating interatomic and intermolecular interaction energies in which the wave function is expanded in terms of product functions. The results obtained are compared with those found using &her expansions. . ## Introduction Recen
A generating equation for the mixing rules of interatomic potential energy parameters is proposed. It is demonstrated that this equation can, indeed, reproduce many popular mixing rules. A weighting matrix is used with the generating equation. This weighting matrix approach is superior to the presen