A symplectic integrator for molecular dynamics on a hypersphere
| Autor: | J.-M. Caillol |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: | |
| Zdroj: | Condensed Matter Physics, Vol 23, Iss 2, p 23603 (2020) |
| Druh dokumentu: | article |
| ISSN: | 1607-324X 2224-9079 |
| DOI: | 10.5488/CMP.23.23603 |
| Popis: | We present a reversible and symplectic algorithm called ROLL, for integrating the equations of motion in molecular dynamics simulations of simple fluids on a hypersphere Sd of arbitrary dimension d. It is derived in the framework of geometric algebra and shown to be mathematically equivalent to algorithm RATTLE. An application to molecular dynamics simulation of the one component plasma is briefly discussed. |
| Databáze: | Directory of Open Access Journals |
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