Theory of Many Body Processes in Chemical Physics

化学系的理论与计算化学项目正在支持华盛顿大学威廉·莱因哈特教授的一项研究项目的继续进行，该项目旨在研究混沌哈密顿系统、它们的相空间结构和半经典量子化。新的工作集中在非均相状态下的水的性质，极性分子固体的表面熔化，以及从轨迹和蒙特卡罗模拟中确定溶剂化系统的熵和自由能的新方法的发展。在研究的第二部分，一台可扩展的大规模并行计算机正在由24个RS/6000处理器构建，提供200-300 Mflops的计算速度。该系统将用于探索理论化学中的各种问题，并为其解决方案开发并行代码和算法。在表面熔化中，在表面边界层处有一个非常不均匀的环境。从基本量子和经典力学的角度，利用广泛的蒙特卡罗计算，研究了这种环境下的相变。为了满足理论化学对比当前一代超级计算机更高的计算速度的需求，人们正在建造一台并行处理器计算机。

The Theoretical and Computational Chemistry Program in the Chemistry Division is supporting continuation of a research program by Professor William Reinhardt at the University of Washington to investigate chaotic Hamiltonian systems, their phase space structures, and semi-classical quantization. New work is concentrating on the properties of water in inhomogeneous states, the surface melting of polar molecular solids, and the development of new methods for determination of entropies and free energies of solvated systems from trajectory and Monte Carlo simulation. In a second part of the research, a scalable, massively parallel computer is being constructed from 24 RS/6000 processors to provide computing speeds in the range of 200-300 Mflops. The system will be used to explorea variety of problems in theoretical chemistry and develop parallel codes and algorithms for their solution. %%% In surface melting, there is a very inhomogeneous environment at the surface boundary layer. Phase transitions in this environment are being studied from fundamental quantum and classical mechanical viewpoints using extensive Monte Carlo computations. A parallel processor computer is being constructed to meet the needs of theoretical chemistry for higher computing speeds than are available from the present generation of supercomputers.