Quantum dynamics and electronic processes in condensed phase systems

休斯顿大学的Eric Bittner得到了理论和计算化学项目的支持，该项目的研究重点是为化学和电子动力学开发依赖时间的量子动力学方法。在一个项目中，先前开发的共轭聚合物体系中单激发态动力学的组态相互作用模型正在被应用并扩展到与分子器件中的电子动力学有关的各种情况。第二个项目使用量子力学的流体动力学模型，它提供了一种新的理论方法来开发系统近似来模拟量子系统的运动。德布罗意/玻姆的“因果轨迹”公式正在进一步发展，以研究高度相关的多维化学体系。最后，第三个项目侧重于开发独立轨迹近似，试图克服Bohmian动力学方法的一些限制。这项工作对分子电子器件的发展和将影响其他科学领域的计算方法产生了广泛的影响。

Eric Bittner of the University of Houston is supported by the Theoretical and Computational Chemistry program for research that focuses on the development of time-dependent quantum dynamical methods for chemical and electronic dynamics. In one project, a previously developed configuration interaction model for singly excited state dynamics in conjugated polymer systems is being applied and extended to a variety of situations pertaining to electronic dynamics in molecular devices. A second project uses hydrodynamic models of quantum mechanics, which offer a novel theoretical approach to develop systematic approximations for simulating the motion of a quantum system. The de Broglie/Bohm "causal trajectory" formulation is being further developed to study highly correlated multidimensional chemical systems. Finally, a third project is focused on developing the independent trajectory approximation in an attempt to overcome some of the limitations of the Bohmian dynamics methodology. This work is having a broad impact on the development of molecular electronic devices and on computational methodologies that will impact other areas of science.