922 citations · 4.9k across the 51 of their papers we have counts for
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Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal
Fujie Tang, Xuanyuan Jiang, Hsin-Yu Ko +8
We carry out X-ray absorption spectroscopy experiment at oxygen K-edge in croconic acid (C5H2O5) crystal as a prototype of ferroelectric organic molecular solid, whose electric pol…
Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Molecular Dynamics I: Theory, Algorithm, and Performance
Hsin-Yu Ko, Junteng Jia, Biswajit Santra +3
By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semi-local density functional theory (DFT), and thereby furnish a more accu…
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…
Deep neural network for the dielectric response of insulators
Linfeng Zhang, Mohan Chen, Xifan Wu +3
We introduce a deep neural network to model in a symmetry preserving way the environmental dependence of the centers of the electronic charge. The model learns from ab-initio densi…
Tuning the Magnetic Ordering Temperature of Hexagonal Ferrites by Structural Distortion Control
Kishan Sinha, Haohan Wang, Xiao Wang +9
To tune the magnetic properties of hexagonal ferrites, a family of magnetoelectric multiferroic materials, by atomic-scale structural engineering, we studied the effect of structur…