Volume 34 Issue 6
Dec.  2021
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Jinfeng Liu, Xiao He. $\mathit{{Ab}}$ $\mathit{{Initio}}$ Molecular Dynamics Simulation of Liquid Water with Fragment- based Quantum Mechanical Approach under Periodic Boundary Conditions[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 761-768. doi: 10.1063/1674-0068/cjcp2110183
 Citation: Jinfeng Liu, Xiao He. $\mathit{{Ab}}$ $\mathit{{Initio}}$ Molecular Dynamics Simulation of Liquid Water with Fragment- based Quantum Mechanical Approach under Periodic Boundary Conditions[J]. Chinese Journal of Chemical Physics , 2021, 34(6): 761-768.

# $\mathit{{Ab}}$ $\mathit{{Initio}}$ Molecular Dynamics Simulation of Liquid Water with Fragment- based Quantum Mechanical Approach under Periodic Boundary Conditions

##### doi: 10.1063/1674-0068/cjcp2110183
• Corresponding author: Xiao He, E-mail: xiaohe@phy.ecnu.edu.cn
• Accepted Date: 2021-11-08
• Publish Date: 2021-12-27
• In this study, we investigated the structural and dynamical properties of liquid water by using ab initio molecular dynamics simulation under periodic boundary conditions based on the fragment-based quantum mechanical approach. This study was carried out using the second-order Møller-Plesset perturbation theory (MP2) with the aug-cc-pVDZ basis set, which has been validated to be sufficiently accurate for describing water interactions. Diverse properties of liquid water, including radial distribution functions, diffusion coefficient, dipole moment, triplet oxygen-oxygen-oxygen angles, and hydrogen-bond structures, were simulated. This ab initio description leads to these properties in good agreement with experimental observations. This computational approach is general and transferable, providing a comprehensive framework for ab initio predictions of properties of condensed-phase matters.

In this study, we investigated the structural and dynamical properties of liquid water by using ab initio molecular dynamics simulation under periodic boundary conditions based on the fragment-based quantum mechanical approach. This study was carried out using the second-order Møller-Plesset perturbation theory (MP2) with the aug-cc-pVDZ basis set, which has been validated to be sufficiently accurate for describing water interactions. Diverse properties of liquid water, including radial distribution functions, diffusion coefficient, dipole moment, triplet oxygen-oxygen-oxygen angles, and hydrogen-bond structures, were simulated. This ab initio description leads to these properties in good agreement with experimental observations. This computational approach is general and transferable, providing a comprehensive framework for ab initio predictions of properties of condensed-phase matters.
• Part of Special Issue "John Z.H. Zhang Festschrift for celebrating his 60th birthday".

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