Theory of Many Body Processes in Chemical Physics

比尔·莱因哈特得到了理论和 计算化学程序研究化学中的多体过程 物理学 这项工作的主要部分是针对凝相 模拟，重点是采样改进和控制 熵和自由能差的计算。由于方法论是 开发完成后，它将被嵌入到广泛的模拟软件包中。 一 第二次努力关注玻色-爱因斯坦大振幅动力学 冷凝物 这项工作将涉及黑暗的半经典建模 吸引和排斥多重维孤子 凝聚，采用非线性薛定谔方程。 自由能和自由能差的知识是 化学和生物物理化学的重要性，但进展 它们的有效计算一直很慢。 化学发展， 允许快速的自由能计算将产生重大影响 蛋白质折叠和酶-底物结合的理论模拟。 最近玻色凝聚的实验实现开辟了一个新的 宏观量子系统行为的窗口， 激发了新的努力，为这一现象提供理论基础。

Bill Reinhardt is supported by a grant from the Theoretical and Computational Chemistry Program to study many-body processes in chemical physics. The major portion of this effort is aimed at condensed-phase simulations, with emphasis on sampling improvement and the controlled calculation of entropy and free-energy differences. As the methodology is developed, it will be embedded into widespread simulation packages. A secondary effort concerns large amplitude dynamics in Bose-Einstein condensates. This work will involve semiclassical modeling of dark solitons in multiple dimensions for both attractive and repulsive condensates, employing the nonlinear Schrodinger equation. Knowledge of free energies and free energy differences are of central importance in chemistry and biophysical chemistry, yet progress toward their efficient computation has been slow. Algorithmic developments that allow for rapid free energy computations will have a major impact on theoretical simulations of protein folding and enzyme-substrate binding. The recent experimental realization of Bose condensation opens a new window into the behavior of macroscopic quantum systems, which in turn inspires new efforts into theoretical underpinnings of this phenomenon.