{"title":"超球上分子动力学的辛积分","authors":"J. Caillol","doi":"10.5488/cmp.23.23603","DOIUrl":null,"url":null,"abstract":"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","PeriodicalId":8424,"journal":{"name":"arXiv: Computational Physics","volume":"66 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2020-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A symplectic integrator for molecular dynamics on a hypersphere\",\"authors\":\"J. Caillol\",\"doi\":\"10.5488/cmp.23.23603\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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\",\"PeriodicalId\":8424,\"journal\":{\"name\":\"arXiv: Computational Physics\",\"volume\":\"66 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2020-03-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"arXiv: Computational Physics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.5488/cmp.23.23603\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"arXiv: Computational Physics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.5488/cmp.23.23603","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
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 equivalent to algorithm RATTLE. An application to molecular dynamics simulation of the one component plasma is briefly discussed