单分子器件非绝热分子动力学模拟数据集

本数据集汇集了2017YFA0204904课题组使用自主发展的激发态动力学第一性原理计算软件包Hefei-NAMD研究分子材料体系激发态动力学的11个代表性工作相关的原始计算和分析数据。总数据量约12GB。

This dataset compiles the raw computational and analytical data associated with 11 representative studies on the excited-state dynamics of molecular material systems. These studies were conducted by the research group funded under grant No. 2017YFA0204904, utilizing their self-developed ab initio excited-state dynamics software package Hefei-NAMD. The total data volume of this dataset is approximately 12 GB.

搜集汇总

背景与挑战

背景概述

该数据集包含2017YFA0204904课题组使用Hefei-NAMD软件包研究分子材料体系激发态动力学的11个代表性工作的原始计算和分析数据，总数据量约12GB，涵盖激发态动力学、非绝热分子动力学模拟和第一性原理计算等关键领域。