路径积分公式
工作(物理)
路径(计算)
航程(航空)
理论(学习稳定性)
谱线
积分方程
集合(抽象数据类型)
能量(信号处理)
统计物理学
计算机科学
应用数学
算法
数学优化
物理
数学
量子力学
数学分析
工程类
统计
航空航天工程
机器学习
量子
程序设计语言
作者
Bernardo de Souza,Frank Neese,Róbert Izsák
摘要
In this work, we present and implement the theory for calculating fluorescence rates and absorption and emission spectra from first principles, using the path integral approach. We discuss some approximations and modifications to the full set of equations that improve speed and numerical stability for the case when a large number of modes are considered. New methods to approximate the excited state potential energy surface are also discussed and it is shown that for most purposes, these can be used instead of a full geometry optimization to obtain the rates mentioned above. A few examples are presented and the overall performance of the method is discussed. It is shown that the rates and spectra computed in this way are well within the acceptable range of errors and can be used in future predictions, particularly for screening purposes, with the only limitation on size being that of the electronic structure calculation itself.
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