Computer Simulation of Classical and Quantum Phenomena in Condensed Molecular Systems

在这个由化学部理论与计算化学项目资助的项目中，宾夕法尼亚大学的Michael Klein将使用计算机模拟和建模技术来研究分子固体和流体中的结构和动力学现象。从头算Car-Parrinello分子动力学（CPMD）以及经典的蒙特卡罗（MC）和分子动力学（MD）技术将用于表征各种凝聚态分子体系的行为。CPMD方法还将用于探索水介质和超强酸介质中的基本化学反应。将开发和实施用于凝聚相模拟的新方法和算法，重点是使用最新一代的大规模并行计算平台。分子系统的计算机模拟为分子水平上的化学行为提供了丰富的见解。随着计算机算法和力场模型的不断改进，研究更大的系统并获得关于越来越多的物理和化学性质的有用见解成为可能。利用计算机模拟技术的组合，Klein能够对由大量分子组成的系统（如聚合物熔体和多原子流体）进行计算，并能够在不同时间尺度下进行桥接。通过这种方式，他能够研究一些重要的化学和物理性质，例如，生物物理系统或新材料的设计。

In this project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division, Michael Klein of the University of Pennsylvania will use computer simulation and modeling techniques to investigate structural and dynamical phenomena in molecular solids and fluids. Ab initio Car-Parrinello molecular dynamics (CPMD) as well as classical Monte Carlo (MC) and molecular dynamics (MD) techniques will be used to characterize the behavior of a variety of condensed-phase molecular systems. CPMD methodology will also be utilized to explore fundamental chemical reactions in both aqueous and superacid media. Novel methodologies and algorithms for condensed-phase simulations will be developed and implemented, with emphasis on using the latest generation of massively parallel computing platforms.Computer simulation of molecular systems provides rich insights into chemical behavior at the molecular level. As computer algorithms and force field models continue to improve, it is possible to study larger systems and to gain useful insights regarding more and more physical and chemical properties. Using a combination of computer simulation techniques Klein is able to perform calculations on systems consisting of large numbers of molecules, such as polymer melts and polyatomic fluids, and to bridge regimes of vastly differing time scales. In this way he is able to study a number of important chemical and physical properties of interest in, for example, biophysical systems or the design of new materials.