Isotope effects on molecular structures and electronic properties of liquid water via deep potential molecular dynamics based on SCAN functional

no code implementations • 9 Dec 2020 • Jianhang Xu, Chunyi Zhang, Linfeng Zhang, Mohan Chen, Biswajit Santra, Xifan Wu

Feynman path-integral deep potential molecular dynamics (PI-DPMD) calculations have been employed to study both light (H$_2$O) and heavy water (D$_2$O) within the isothermal-isobaric ensemble.

Chemical Physics Computational Physics