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 2020Show all

1 paper · 1 filter

cond-mat.mtrl-sci2020★ 23 cited

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $A b$ $I ni t i o$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles

Hsin-Yu Ko, Biswajit Santra, Robert A. DiStasio

In the previous paper of this series [JCTC 2020, 16, 3757], we presented a theoretical and algorithmic framework based on a localized representation of the occupied space that expl…

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $A b$ $I ni t i o$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles