Optimal spline cutoffs for Coulomb and van der Waals interactions
β Scribed by Hong-Qiang Ding; Naoki Karasawa; William A. Goddard III
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 434 KB
- Volume
- 193
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
In the context of the multipoint Pad& theory, the vsn der \Vaals coefficients obtained from the semi-empirical method are seen to be lower bounds. with a s@htIy different constraint, the method also gives upper bounds.
A general, fast, and exact optimization, called neighbor-list ## Ε½ . reduction NLR , is presented, which can be used to accelerate the computation of hard-sphere molecular surface areas. NLR allows selected neighbors of a central atom to be removed from the computation in a preprocessing step, thu
## Abstract Bondβorder potentials provide a powerful class of models for simulating chemically reactive systems with classical potentials. In these models, the covalent bonding interactions adapt to the environment, allowing bond strength to change in response to local chemical changes. However, th