Dynamical Studies of Confined and Extended States of Excess Electrons in Dense Disordered Media

David Coker得到了理论和计算化学计划的资助，对溶剂化电子进行理论计算和数值模拟。许多重要的化学反应和生化反应都涉及溶液中的电子传递。这些计算将提供对溶液中电子输运和电子-溶剂相互作用的更深层次的基本理解。科克将开发计算技术来模拟凝聚无序系统中过剩电子的激发局域态的非绝热动力学。表面跳跃轨道方法将被用来产生对经典溶剂坐标的非绝热路径的初始猜测。这些轨迹将使用迭代或模拟退火法进行改进，以搜索具有最小经典作用的路径。对于所研究的快速变化势，将采用快速傅里叶变换技术来投影过剩电子波函数。

David Coker is supported by a grant from The Theoretical and Computational Chemistry Program to perform theoretical calculations and numerical simulations on solvated electrons. Many important chemical and biochemical reactions involve electron transport in solution. These calculations will provide a deeper fundamental understanding of electron transport and electron-solvent interactions in solution. Coker will develop computational techniques to model nonadiabatic dynamics of excited localized states of excess electrons in condensed disordered systems. Surface hopping trajectory methods will be empolyed to generate initial guesses for the nonadiabatic paths of the classical solvent coordinates. These trajectories will be refined using iterative or simulated annealing techniques to search for paths with minimum classical action. A fast Fourier transform technique will be employed to project the excess electronic wave function for the rapidly varying potentials studied.