On finite-size effects in computer simulations using the Ewald potential
| Autor: | Gabriela S. Del Buono, Francisco Figueirido, Ronald M. Levy |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 1995 |
| Předmět: |
Chemical Physics (physics.chem-ph)
Periodic system Physics 010304 chemical physics Infinite volume Mode (statistics) Zero (complex analysis) FOS: Physical sciences General Physics and Astronomy 010402 general chemistry 01 natural sciences Ewald summation 0104 chemical sciences symbols.namesake Fourier transform Physics - Chemical Physics 0103 physical sciences symbols Limit (mathematics) Statistical physics Physical and Theoretical Chemistry Energy (signal processing) |
| Popis: | We discuss the origin and relevance for computer simulations of a strong finite-size effect that appears when using the Ewald summation formula. It can be understood as arising from a volume-dependent shift of the potential in a finite, periodic box relative to the infinite volume limit. This shift is due to the fact that the ``zero of energy'' for a periodic system cannot be defined by letting the interacting particles be separated by an infinite distance; the correct definition corresponds to setting its $\bbox k=\bbox 0$ Fourier mode to zero. The implications of this effect for computer simulations are discussed. Submitted to Journal of Chemical Physics |
| Databáze: | OpenAIRE |
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