Hsin-Yu Ko

activity

20142026

most citedAb initio theory and modeling of water

502 citations · 1.4k across the 18 of their papers we have counts for

collaborators

Showing 2019Show all

3 papers · 1 filter

physics.comp-ph2019★ 5 cited

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…

physics.comp-ph2019★ 56 cited

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $A b$ $I ni t i o$ 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…

physics.chem-ph2019★ 74 cited

Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics

Hsin-Yu Ko, Linfeng Zhang, Biswajit Santra +4

A comprehensive microscopic understanding of ambient liquid water is a major challenge for $ab$ $ini t i o$ simulations as it simultaneously requires an accurate quantum mechanical de…

Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics I: Theory, Algorithm, and Performance

Isotope Effects in Liquid Water via Deep Potential Molecular Dynamics

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $A b$ $I ni t i o$ Molecular Dynamics I: Theory, Algorithm, and Performance