A projective thermostatting dynamics technique
文献类型：期刊论文
| 作者 | Jia, ZD; Leimkuhler, BJ |
| 刊名 | MULTISCALE MODELING & SIMULATION
 |
| 出版日期 | 2005 |
| 卷号 | 4期号:2页码:563-583 |
| 关键词 | thermostat constant temperature molecular dynamics Nose-Hoover Nose-Poincare multiple timescale simulation nonequilibrium dynamics canonical sampling symplectic integrator Hamiltonian systems time reversible slow dynamics adiabatic separation reversible averaging |
| ISSN号 | 1540-3459 |
| DOI | 10.1137/040603863 |
| 英文摘要 | A dynamical framework is developed with several variations for modeling multiple timescale molecular dynamics at constant temperature. The described approach can be adapted to various applications, including mixtures of heavy and light particles and models with stiff potentials. Canonical sampling properties are proved under the ergodicity assumption. Implications for numerical method development are discussed, and the technique is validated in numerical experiments with model problems, including a simple model of a diatomic gas with anharmonic weak interaction. |
| WOS研究方向 | Mathematics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000231665400008 |
| 出版者 | SIAM PUBLICATIONS |
| 源URL | [http://ir.amss.ac.cn/handle/2S8OKBNM/1627]  |
| 专题 | 中国科学院数学与系统科学研究院 |
| 通讯作者 | Jia, ZD |
| 作者单位 | 1.Chinese Acad Sci, Inst Computat Math, State Key Lab Sci & Engn Comp, Beijing 100080, Peoples R China 2.Univ Leicester, Ctr Math Modelling, Leicester LE1 7RH, Leics, England |
| 推荐引用方式 GB/T 7714 | Jia, ZD,Leimkuhler, BJ. A projective thermostatting dynamics technique[J]. MULTISCALE MODELING & SIMULATION,2005,4(2):563-583. |
| APA | Jia, ZD,&Leimkuhler, BJ.(2005).A projective thermostatting dynamics technique.MULTISCALE MODELING & SIMULATION,4(2),563-583. |
| MLA | Jia, ZD,et al."A projective thermostatting dynamics technique".MULTISCALE MODELING & SIMULATION 4.2(2005):563-583. |
入库方式： OAI收割
来源：数学与系统科学研究院
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