Welcome to Chemistry in Solution and at Interfaces (CSI)
The green frames depict the snapshots of a deep potential molecular dynamics (DPMD) simulation of liquid water. The blue frames depict the snapshots of an ab-initio molecular dynamics (AIMD) simulation for the same system. The interatomic potential energy surface (PES) of AIMD is derived on the fly from the instantaneous ground-state of the electrons within density functional theory. In DPMD, the PES is represented by a deep-neural network that learned the surface dependence on the nuclear coordinates from ab-initio data using the software tools developed at CSI. DPMD extends significantly the accessible length and time scales of AIMD without losing accuracy and/or ability to model cleavage and formation of chemical/physical bonds. When used in conjunction with Feynman path integral techniques, DPMD enables extensive sampling of thermal and nuclear quantum fluctuations for systems in condensed-phase, such as neat water and water solutions in the bulk and in contact with material interfaces.