Modeling Electronic Response Properties with an Explicit-Electron Machine Learning Potential

Cools-Ceuppens, MaartenMaartenCools-CeuppensDambre, JoniJoniDambreVerstraelen, ToonToonVerstraelen2022-08-312022-06-262022-06-282022-08-3120221549-9618WOS:000812118400001https://imec-publications.be/handle/20.500.12860/40027Modeling Electronic Response Properties with an Explicit-Electron Machine Learning PotentialJournal article10.1021/acs.jctc.1c00978WOS:000812118400001REACTIVE FORCE-FIELDMOLECULAR-DYNAMICSBERRY-PHASEBASIS-SETSEXCHANGECHARGEEQUATIONSMEDLINE:35171606