Simulation of Classical and Quantum Phenonmena in Condensed Molecular Systems

Michael L.教授克莱因得到了理论科学基金会的资助。 和计算化学计划，继续他在该地区的研究 结构和动力学现象的计算机模拟和建模 在分子固体和极性流体中。 经典分子动力学 和Car-Parrinello从头算分子动力学将用于 表征各种凝聚分子系统的行为 包括聚合物、金属氨溶液和有机锂 化合物. 路径积分形式的Car-Parrinello分子动力学 将被用来研究量子现象，如质子运动在选定的 固体和液体。 还将尝试制定和实施 用于凝聚相模拟的新方法和算法， 越来越重视大规模并行计算。 分子系统的计算机模拟提供了许多丰富的见解 转化为分子水平上的化学行为。 随着计算机 算法和力场模型不断改进，它变得 可以研究更大的系统，并获得有用的见解 越来越多的物理和化学性质。 结合使用 模拟技术包括分子动力学，量子蒙特卡罗， 和Car-Parinello理论，Klein能够进行计算机模拟， 在由大量分子组成的系统中， 物质和金属氨溶液。 他能够研究一些 重要的化学和物理性能的设计兴趣 新材料

Professor Michael L. Klein is supported by a grant from the Theoretical and Computational Chemistry Program to continue his research in the area of computer simulation and modeling of structural and dynamical phenomena in molecular solids and polar fluids. Both classical molecular dynamics and Car-Parrinello ab initio molecular dynamics will be used to characterize the behavior of a variety of condensed molecular systems including polymers, metal-ammonia solutions, and organo-lithium compounds. A path integral version of Car-Parrinello molecular dynamics will be used to study quantum phenomena such as proton motion in selected solids and liquids. Attempts will also be made to develop and implement novel methodologies and algorithms for condensed phase simulations with increasing emphasis on massively parallel computing. Computer simulation of molecular systems is providing many rich insights into chemical behavior at the molecular level. As the computer algorithms and force field models continue to improve, it becomes possible to study larger systems, and to gain useful insights regarding more and more physical and chemical properties. Using a combination of simulation techniques including molecular dynamics, quantum Monte Carlo, and Car-Parinello theory, Klein is able to perform computer simulations on systems consisting of large numbers of molecules such as crystalline substances, and metal ammonia solutions. He is able to study a number of important chemical and physical properties of interest in the design of new materials.