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

Jianhang Xu, Chunyi Zhang, Linfeng Zhang +3

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-isobar…