Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

经典和量子系统的分子动力学和蒙特卡罗模拟

• 批准号: 9610531
• 负责人: Bruce Berne
• 金额: $ 72万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-05-01 至 2001-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9610531&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Monte; Carlo; Simulations

In this project in the Physical Chemistry Program of the Chemistry Division, Bruce Berne of the Department of Chemistry of Columbia University will study solvent effects on chemical dynamics in solution, spectral line shapes and energy transport in classical and quantum many body systems using theoretical and computational methods. New techniques in Monte Carlo, Quantum Monte Carlo and molecular dynamics will be developed. In particular systems with long range forces will be studied and multiple time scale techniques will be developed. One other highlight of this research is the development of realistic polarizable force fields. The development and application of advanced computer simulation techniques such as those of this project are of importance for the understanding of the mechanism of solvation in simple ionic solutions as well as for the mechanism of solvation and stabilization of macromolecules of biological importance.

在这个项目中的物理化学计划的化学 哥伦比亚化学系的布鲁斯伯恩 大学将研究溶剂对溶液中化学动力学的影响， 经典和量子谱线形状和能量输运 身体系统使用理论和计算方法。新技术 在蒙特卡罗中，量子蒙特卡罗和分子动力学将 开发 特别是系统与远程部队将进行研究 并将开发多时间尺度技术。另一个亮点 本研究的一个重要方面是发展了现实的极化力 领域的 高级计算机仿真技术的发展与应用 像这个项目的技术是重要的， 理解简单离子溶液中的溶剂化机制， 以及溶剂化和稳定化的机制， 生物重要性的大分子。