Modelling infrared spectra of the O-H stretches in liquid H2O based on a deep learning potential, the importance of nuclear quantum effects

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-03-14 DOI:10.1080/08927022.2024.2328724

Dongyao Li, Dan Zhao, Yao Huang, Hujun Shen, Mingsen Deng

引用次数: 0

Abstract

In this study, we have trained a deep learning (DL) potential for water using training datasets obtained from the DPLibrary (https://dplibrary.deepmd.net/). Subsequently, we conducted classical mol...

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基于深度学习势能的液态 H2O O-H 伸展红外光谱建模：核量子效应的重要性

在这项研究中，我们利用从 DPLibrary (https://dplibrary.deepmd.net/) 中获得的训练数据集训练了水的深度学习（DL）潜能。随后，我们进行了经典的分子...

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.