Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ 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…