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physics.chem-ph2021
Modeling liquid water by climbing up Jacob's ladder in density functional theory facilitated by using deep neural network potentials
Chunyi Zhang, Fujie Tang, Mohan Chen +5
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…
physics.chem-ph2019
First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network
Jianhang Xu, Mohan Chen, Cui Zhang +1
An accurate ab initio theory of the H-bond structure of liquid water requires a high-level exchange correlation approximation from density functional theory. Based on the liquid st…
physics.chem-ph2018
Electron-hole theory of the effect of quantum nuclei on the x-ray absorption spectra of liquid water
Zhaoru Sun, Lixin Zheng, Mohan Chen +3
Electron-hole excitation theory is used to unveil the role of nuclear quantum effects on the X-ray absorption spectral signatures of water, whose structure is computed via path-int…