The use of spline functions to approximate the "effective" interparticle potentials that result from taking into account all image particles in periodic-boundary-condition Monte Carlo or molecular dynamics simulations is described. Such approximations are intrinsically very "smooth," easy to constru
Electrostatic potentials in periodic boundary conditions
โ Scribed by C.S. Hoskins; E.R. Smith
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 950 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0301-0104
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๐ SIMILAR VOLUMES
The evaluation of the electrostatic potential arising from a line lattice with an electroneutral basis is formulated as an integral over an "effective" potential function. A procedure for the calculation of the "effective" potential function based on the Euler-MacLaurin summation formula is presente
Nature ofphysical problem In many computer programs simulating many-body problems, Catalogue number: ACKZ patterns topologically connected have to be determined. This problem arises especially in Monte Carlo and molecular dy-Program obtainable from: CPC Program Library, Queen's Uth-namics calculatio