Simulation of Classical and Quantum Phenonmena in Condensed Molecular Systems

Michael L. Klein教授获得了理论和计算化学计划的资助，继续他在分子固体和极性流体结构和动力学现象的计算机模拟和建模领域的研究。经典分子动力学和Car-Parrinello从头算分子动力学都将用于表征各种凝聚态分子体系的行为，包括聚合物、金属-氨溶液和有机锂化合物。Car-Parrinello分子动力学的路径积分版本将用于研究量子现象，如选定固体和液体中的质子运动。还将尝试开发和实施新的方法和算法，用于凝聚相模拟，并日益强调大规模并行计算。分子系统的计算机模拟为分子水平上的化学行为提供了许多丰富的见解。随着计算机算法和力场模型的不断改进，研究更大的系统成为可能，并获得关于越来越多的物理和化学性质的有用见解。通过结合分子动力学、量子蒙特卡罗和Car-Parinello理论等模拟技术，Klein能够对由大量分子组成的系统进行计算机模拟，例如晶体物质和金属氨溶液。他能够在新材料的设计中研究一些重要的化学和物理性质。

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.