502 citations · 1.4k across the 18 of their papers we have counts for
3 papers · 1 filter
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…
A local order metric for condensed phase environments
Fausto Martelli, Hsin-Yu Ko, Erdal C. Oguz +1
We introduce a local order metric (LOM) that measures the degree of order in the neighborhood of an atomic or molecular site in a condensed medium. The LOM maximizes the overlap be…