Semiclassical dynamics and description of interference and nonadiabatic effects in mixed representation

南卡罗来纳大学的Vitaly Rassolov得到了理论和计算化学计划颁发的奖项的支持，该奖项旨在开发将量子效应纳入轨道传播框架的半经典动力学技术。正在开发的方法是基于用于定义近似量子势的薛定谔方程的德布罗意-玻姆公式。这项研究正在扩大可以用Bohmian方法可靠研究的系统的范围，最重要的是，包括非绝热系统。不适用于标准量子力学方法的较大系统应该可以通过这里开发的新方法来接近。如果成功，这项工作将对我们对化学反应体系的理解产生广泛影响。

Vitaly Rassolov of the University of South Carolina is supported by an award from the Theoretical and Computational Chemistry program for research on developing semiclassical dynamics techniques that incorporate quantum effects within the trajectory-propagation framework. The method that is being developed is based on the de Broglie-Bohm formulation of the Schrodinger equation which is used to define the approximate quantum potential. This research is broadening the range of systems that can be reliably studied by the Bohmian method to include, most importantly, nonadiabatic systems. Larger systems that are not amenable to the standard quantum mechanical methods should be approachable with the new methods being developed here. If successful, this work will have a broad impact on our understanding of chemically reacting systems.