Molecular Dynamics and Monte Carlo Simulations of Classical and Quantum Systems

Bruce Berne教授获得了理论与计算化学项目的资助，对溶液进行理论研究。伯尔尼将通过分析和数值技术的结合，研究溶剂对化学反应动力学、溶剂化和光谱、经典和量子多体系统中的能量传递和输运的影响。数值工作将涉及分子动力学、蒙特卡罗、量子蒙特卡罗和量子化学。他将尝试通过处理原子或扩展原子位置上色散振子之间的全库仑相互作用来结合多体色散力和电磁感应力。一个特别的重点将是分析和新的计算机模拟技术的发展和应用，以处理多时间尺度和远程力的问题。伯尔尼将尝试将量子化学结合到他的分子动力学代码中，这样控制动力学的电荷和力就可以用量子化学的方法实时计算出来。由于大多数化学反应发生在溶液中，因此对化学家来说，在分子水平上对溶质-溶剂相互作用有一个完整的了解是很重要的。计算机模拟为研究这些相互作用对化学反应动力学、观察到的光谱和输运性质的影响提供了一种极好的方法。伯尔尼教授的研究工作是针对新的计算算法的发展，以提高这种计算机模拟的能力和可靠性。

Professor Bruce Berne is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical studies of solutions. Berne will study solvent effects on chemical reaction dynamics, solvation and spectra, energy transfer and transport in classical and quantum many-body systems through a combination of analytical and numerical techniques. The numerical work will involve molecular dynamics, Monte Carlo, quantum Monte Carlo, and quantum chemistry. He will attempt to incorporate many-body dispersion and electrical induction forces by treating the full coulomb interaction between dispersion oscillators on atomic or extended atomic sites. A special focus will be on the development and application of analytical and new computer simulation techniques to treat the problem of multiple time scales and long range forces. Berne will attempt to incorporate quantum chemistry into his molecular dynamics codes so that the charges and forces governing the dynamics are computed quantum chemically on the fly. %%% Since most chemical reactions occur in solution, it is important for chemists to have a complete understanding of solute-solvent interactions at the molecular level. Computer simulations provide an excellent method for examining the effects of these interactions on chemical reaction dynamics, observed spectra, and transport properties. Professor Berne's research efforts are directed at the development of new computational algorithms which enhance the capability and reliability of such computer simulations.