权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Development of next generation quantum master equation and generalized master equation approaches

下一代量子主方程和广义主方程方法的开发

基本信息

批准号：
1362926
负责人：
Seogjoo Jang
金额：
$ 40.26万
依托单位：
CUNY Queens College
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
2014
资助国家：
美国
起止时间：
2014-05-01 至 2017-10-31
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=1362926&HistoricalAwards=false
关键词：
Development next generation quantum master

项目摘要

Seogjoo Jang of CUNY Queens College is supported by an award from the Chemical Theory, Models and Computational Methods program in the Chemistry division to develop new classes of quantum master equation (QME) and generalized master equation (GME) that can bridge molecular level quantum dynamics with larger length and longer time scale dynamics. This is achieved by extending the recently developed polaronic QME (PQME) for a broader regime of parameters, and by developing new coarse-grained QME/GME approaches that can incorporate highly accurate calculation at small length scales into efficient calculation for larger length scales. Another objective of the research is to enhance the reliability and capability of QME/GME approaches. Jang and his coworkers are also developing a new kind of QME that can utilize information on adiabatic electronic states and their derivative couplings directly. Atomistic molecular dynamics simulations are being conducted to examine and modify the conventional form of the exciton-bath Hamiltonian for the photosynthetic light harvesting complex 2 (LH2) of purple bacteria. The methods developed in this research, quantum and generalized master equation approaches, offer natural frameworks for studying exciton and charge carrier dynamics in complex molecular environments, such as natural light harvesting complexes and organic photovoltaic devices. Jang and his research group are taking these approaches to a new level so that they can be applied in a more accurate and realistic manner without relying on simple model systems. The result -- unified and reliable descriptions of quantum relaxation and transport dynamics across a wide range of length/time -- will help elucidate the quantum effects hidden in what appears to be the purely classical behavior of large scale exciton and charge transport dynamics in complex molecular systems.

纽约市立大学皇后学院的Seogjoo Jang得到了化学系化学理论，模型和计算方法项目的支持，以开发新的量子主方程（QME）和广义主方程（GME），可以将分子水平的量子动力学与更长的长度和更长的时间尺度动力学联系起来。这是通过扩展最近开发的极化QME（PQME）更广泛的参数制度，并通过开发新的粗粒度QME/GME方法，可以将高精度的计算在小的长度尺度到更大的长度尺度的有效计算。研究的另一个目的是提高QME/GME方法的可靠性和能力。 Jang和他的同事们还在开发一种新的QME，可以直接利用绝热电子态及其导数耦合的信息。原子分子动力学模拟正在进行检查和修改的激子浴哈密顿的光合捕光复合物2（LH 2）的紫色细菌的常规形式。在这项研究中开发的方法，量子和广义主方程的方法，提供了自然的框架，研究激子和载流子动力学在复杂的分子环境中，如自然光捕获复合物和有机光伏器件。Jang和他的研究小组正在将这些方法提升到一个新的水平，以便在不依赖简单模型系统的情况下以更准确和更现实的方式应用它们。结果-统一和可靠的描述量子弛豫和运输动力学在很宽的范围内的长度/时间-将有助于阐明隐藏在什么似乎是纯粹的经典行为的大规模激子和电荷运输动力学在复杂的分子系统中的量子效应。