Iterative path-integral simulations of molecular quantum transport

分子量子输运的迭代路径积分模拟

• 批准号: 24246067
• 负责人: Professor Dr. Reinhold Egger
• 金额: --
• 依托单位: I. Institut für Theoretische Physik
• 依托单位国家: 德国
• 项目类别: Priority Programmes
• 财政年份: 2006
• 资助国家: 德国
• 起止时间: 2005-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/24246067?language=en
• 关键词: Iterative; path; integral; simulations; molecular

This project aims at the development and the application of a novel computer simulation method for quantum transport through molecular entities, including both many-body interactions and bosonic degrees of freedom coupled to the molecule. One of the goals is to provide a unified approach to study models for molecular transport beyond the conventional approximations involved in the scattering approach or the incoherent master equation. These approximations so far correspond to conceptually different theories which are restricted to distinct physical parameter regimes. Our method is based on an iterative real-time path-integral representation of the quantities of interest (in particular, the current), and is numerically exact. After validation of the approach for simple models, the effects of vibrational and/or conformational degrees of freedom on the current will be addressed for arbitrary lead-molecule couplings. In addition, the level structure of realistic molecules as well as external driving forces can and will be incorporated.

本项目旨在开发和应用一种新的计算机模拟方法，用于通过分子实体的量子传输，包括多体相互作用和与分子耦合的玻色子自由度。目标之一是提供一种统一的方法来研究分子输运模型，而不是传统的散射方法或非相干主方程所涉及的近似。到目前为止，这些近似对应于概念上不同的理论，这些理论被限制在不同的物理参数体系中。我们的方法基于感兴趣的数量（特别是当前）的迭代实时路径积分表示，并且在数值上是精确的。在验证了简单模型的方法后，振动和/或构象自由度对电流的影响将用于任意铅-分子耦合。此外，现实分子的层次结构以及外部驱动力可以并且将会被纳入。