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Computing Excited States of Molecules Using Normalizing Flows

delete2025-05-15
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OA
AI
Y
Yahya Saleh *
Á
Álvaro Fernández Corral
E
Emil Vogt
A
Armin Iske
J
Jochen Küpper
A
Andrey Yachmenev *
DOI：10.1021/acs.jctc.5c00590delete
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摘要

摘要

En 中文
高激发态和离域分子振动态的计算是计算上具有挑战性的任务，其结果强烈依赖于描述振动运动的坐标选择。我们介绍了一种利用归一化流（即参数化可逆函数）的新方法，用于学习满足变分原理的最优振动坐标。该方法生成针对特定振动问题的定制坐标，显著提高了计算能谱的精度并增强了基组收敛性。该方法在计算H2S、H2CO和HCN/HNC的100个最低激发振动态时展示了其效率。该方法通过增强哈密顿量的可分离性，有效捕捉分子的关键振动行为，从而允许对近似量子数进行有效分配。我们证明，优化后的坐标在不同基组截断级别间具有可转移性，从而为高维系统的振动谱计算提供了一种成本高效的方案。
Keyword:
ROVIBRATIONAL ENERGIES
PARAMETRIZATION
FORMULATION
MULTIMODE

期刊

Journal of Chemical Theory and Computation 封面图
Journal of Chemical Theory and Computation
IF:
5.5
论文数:
1.1W
被引数:
5.4W

机构

U
Univ Hamburg
学者数:
535
论文数: 301
被引数: 137
D
Deutsch Elektronen Synchrotron DESY
学者数:
340
论文数: 138
被引数: 54
引用论文

引用论文

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