922 citations · 4.9k across the 51 of their papers we have counts for
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Many-Body Effects in the X-ray Absorption Spectra of Liquid Water
Fujie Tang, Zhenglu Li, Chunyi Zhang +4
X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires…
Hydration of NH in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics
Jianqing Guo, Liying Zhou, Andrea Zen +5
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH) is an exemplar system that has re…
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…
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…