Quantum dynamics and electronic processes in condensed phase systems

凝聚相系统中的量子动力学和电子过程

• 批准号: 0345324
• 负责人: Eric Bittner
• 金额: $ 34.5万
• 依托单位: University of Houston
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-08-01 至 2008-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0345324&HistoricalAwards=false
• 关键词: Quantum; dynamics; electronic; processes; condensed

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.

休斯顿大学的埃里克·比特纳（Eric Bittner）得到了理论与计算化学项目的支持，主要研究化学和电子动力学中随时间变化的量子动力学方法的发展。在一个项目中，先前开发的共轭聚合物系统中单激发态动力学的构型相互作用模型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模拟量子系统运动的系统近似。德布罗意/玻姆“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系统。最后，第三个项目的重点是发展独立轨迹近似，试图克服波希曼动力学方法的一些局限性。这项工作对分子电子器件和计算方法的发展产生了广泛的影响，并将影响其他科学领域。