Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

哥伦比亚大学的布鲁斯·伯尔尼在理论和计算化学计划的支持下，根据电负性均衡原理，为水和水溶液开发了精确的可极化力场。该模型将通过解析和数值研究相结合的方法，从理论上理解经典和量子多体系统中溶剂对化学反应、溶剂动力学、谱线形状和能量传递的影响。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，以应用于化学体系。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。在这个项目中开发和使用新的计算方法将导致对新材料开发、复杂的环境过程以及生物分子的热力学和构象状态的理解产生影响的见解。

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.