高效计算局域场高梯度因子对小量子体系的电磁响应算法数据集

本数据对应指标1.1，主要是针对局域场下非共振拉曼散射过程高效算法的开发。从相应理论出发规避了态求和方法中对所有单电子激发态的计算，建立了局域场下小量子体系非共振拉曼散射过程的高效算法。以卟吩分子为例，计算结果表明电磁响应新算法能够高效地描述局域场下大分子体系的共振拉曼过程，为同分异构体以及同位素取代衍生物的区分提供了新方法。

This dataset corresponds to Indicator 1.1, focusing on the development of efficient algorithms for non-resonant Raman scattering processes under localized fields. Starting from the corresponding theoretical framework, this work avoids the need to calculate all single-electron excited states in the traditional state-summation method, and establishes an efficient algorithm for non-resonant Raman scattering processes in small quantum systems under localized fields. Taking the porphine molecule as a case study, the calculation results demonstrate that the newly proposed electromagnetic response algorithm can efficiently describe the resonant Raman scattering processes of large molecular systems under localized fields, providing a novel approach for distinguishing between isomers and their isotope-substituted derivatives.

搜集汇总

背景与挑战

背景概述

该数据集针对局域场下小量子体系的非共振拉曼散射过程，开发了一种高效计算电磁响应的算法。该算法通过理论优化规避了传统态求和方法，并以卟吩分子为例验证了其高效性，为区分同分异构体和同位素取代衍生物提供了新方法。