A symplectic integrator for molecular dynamics on a hypersphere
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 $\mathcal{S}^d$ of arbitrary dimension $d$. It is derived in the framework of geometric algebra and shown to be mathematically equ...
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Veröffentlicht in: | Condensed Matter Phys 2020-01, Vol.23 (2), p.23603 |
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Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | 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 $\mathcal{S}^d$ 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. |
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ISSN: | 1607-324X 2224-9079 |
DOI: | 10.5488/CMP.23.23603 |