Authors
Chunyi Zhang, Fujie Tang, Mohan Chen, Jianhang Xu, Linfeng Zhang, Diana Y Qiu, John P Perdew, Michael L Klein, Xifan Wu
Publication date
2021/9/17
Journal
The Journal of Physical Chemistry B
Volume
125
Issue
41
Pages
11444-11456
Publisher
American Chemical Society
Description
Within the framework of Kohn–Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated in recent years. Here, we further advance the modeling of water by building a more accurate model on the fourth rung of Jacob’s ladder with the hybrid functional, SCAN0. In particular, we carry out both classical and Feynman path-integral molecular dynamics calculations of water with the SCAN0 functional and the isobaric–isothermal ensemble. To generate the equilibrated structure of water, a deep neural network potential is trained from the atomic potential energy surface based on ab initio data obtained from SCAN0 DFT calculations. For the electronic properties of water, a separate deep neural network potential is trained by using the Deep Wannier method based on …
Total citations
2021202220232024615306