Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional

Jianhang Xu; Chunyi Zhang; Linfeng Zhang; Mohan Chen; Biswajit Santra; Xifan Wu

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Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional

机译：基于扫描功能的深势分子动力学，通过深势分子动力学的分子结构和电子性质的同位素效应

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Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H_2O) and heavy water (D_2O) within the isothermalisobaric ensemble. In particular, the deep neural network is trained based on ab initio data obtained from the strongly constrained and appropriately normed (SCAN) exchange-correlation functional. Because of the lighter mass of hydrogen than deuteron. the properties of light water are more influenced by nuclear quantum effect than those of heavy water. Clear isotope effects are observed and analyzed in terms of hydrogen-bond structure and electronic properties of water that are closely associated with experimental observables. The molecular structures of both liquid H_2O and D_2O agree well with the data extracted from scattering experiments. The delicate isotope effects on radial distribution functions and angular distribution functions are well reproduced as well. Our approach demonstrates that deep neural network combined with SCAN functional based ab initio molecular dynamics provides an accurate theoretical tool for modeling water and its isotope effects.

机译：Feynman路径积分深度潜在的分子动力学（PI-DPMD）计算已经采用在等温obaric集合中研究光（H_2O）和重水（D_2O）。特别地，基于从受强制和适当规范的（扫描）交换相关功能的AB Initio数据训练了深度神经网络。由于氢气质量较轻而不是氘。轻水水的性质比核量子效应更受影响而不是重水。根据与实验性可观察结果密切相关的氢键结构和水的电子性质，观察和分析清除同位素效应。液体H_2O和D_2O的分子结构与从散射实验中提取的数据吻合良好。对径向分布函数和角度分布函数的微妙同位素效果也很好地再现。我们的方法展示了与扫描功能基的AB Initio分子动力学结合的深度神经网络为造型的水和同位素效应提供了准确的理论工具。

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《Physical review.B.Condensed matter and materials physics》 |2020年第21期|214113.1-214113.10|共10页
作者
Jianhang Xu; Chunyi Zhang; Linfeng Zhang; Mohan Chen; Biswajit Santra; Xifan Wu;
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Department of Physics Temple University Philadelphia Pennsylvania 19122 USA;

Department of Physics Temple University Philadelphia Pennsylvania 19122 USA;

Program in Applied and Computational Mathematics Princeton University Princeton New Jersey 08544 USA;

CAPT HEDPS College of Engineering Peking University Beijing 100871 China;

Department of Physics Temple University Philadelphia Pennsylvania 19122 USA;

Department of Physics Temple University Philadelphia Pennsylvania 19122 USA Institute for Computational Molecular Science Temple University Philadelphia Pennsylvania 19122 USA;

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1. APS -APS March Meeting 2017 - Event - The Molecular Structural and Electronic Properties of Liquid Water by {it ab initio} Molecular Dynamics Simulation Based on SCAN Density Functional [J] . Lixin Zheng, Zhaoru Sun, Xifan Wu Bulletin of the American Physical Society . 2017,第4期

机译：APS -APS 3月会议2017 - 事件 - 基于扫描密度函数的分子动力学模拟液态水的分子结构和电子性质
2. Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble [J] . Zheng Lixin, Chen Mohan, Sun Zhaoru, The Journal of Chemical Physics . 2018,第16期

机译：基于扫描功能的AB Initio分子动力学基于典型集合中的扫描功能的结构，电子和动态特性
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机译：对氢，氘和氚液中分子分子和分子内结构和动力学的同位素作用：正常液体和弱且强烈冷却的液体
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机译：分子动力学液体水结构与转移特性的研究
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机译：分子量子点细胞自动机---电子结构，动力学，结构-功能关系和自掺杂。
6. A combined molecular dynamics/density-functional theoretical study on the structure and electronic properties of hydrating water molecules in the minor groove of decameric DNA duplex [O] . Takayuki Tsukamoto, Yasuyuki Ishikawa, Takayuki Natsume, -1

机译：十聚体DNA双链体小沟中水合水分子的结构和电子性质的分子动力学/密度泛函理论研究
7. Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional [O] . Jianhang Xu, Chunyi Zhang, Linfeng Zhang, 2020

机译：基于扫描功能的深势分子动力学，通过深势分子动力学的分子结构和电子性质的同位素效应

Isotope effects in molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on the SCAN functional

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