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: 0076279
• 负责人: Bruce Berne
• 金额: $ 77.6万
• 依托单位: Columbia University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2000
• 资助国家: 美国
• 起止时间: 2000-08-01 至 2003-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0076279&HistoricalAwards=false
• 关键词: Molecular; Dynamics; Monte; Carlo; Simulations

Bruce Berne of Columbia University is supported by the Theoretical and Computational Chemistry Program to develop an accurate polarizable force field for water and aqueous solutions based on the principle of electronegativity equalization. This model will be used to achieve theoretical understanding of solvent effects on chemical reactions, solvent dynamics, spectral line shapes, and energy transfer in classical and quantum many-body systems through a combination of analytical and numerical studies. The numerical effort will involve development of methods in molecular dynamics, Monte Carlo, and quantum Monte Carlo for application to chemical systems. A special focus of this project will be on development and application of analytical and new simulation techniques to treat the problem of sampling rough energy landscapes and quantum dynamics. The development and employment of new computational methodologies in this project will lead to insights that impact the understanding of new materials development, complex environmental processes, and the thermodynamics and conformational states of biological molecules.

哥伦比亚大学的布鲁斯伯恩得到了理论和计算化学计划的支持，根据电负性均衡原理为水和水溶液开发了一个精确的可极化力场。 该模型将用于实现溶剂对化学反应，溶剂动力学，光谱线形状和经典和量子多体系统中的能量传递的影响的理论理解，通过分析和数值研究的结合。 数值工作将涉及分子动力学，蒙特卡罗和量子蒙特卡罗方法的发展，以应用于化学系统。 该项目的一个特别重点将是开发和应用分析和新的模拟技术，以处理采样粗糙的能量景观和量子动力学的问题。在这个项目中，新的计算方法的开发和使用将导致影响新材料开发，复杂环境过程以及生物分子的热力学和构象状态的理解的见解。