Nuclear Quantum Effect and Its Temperature Dependence in Liquid Water from Random Phase Approximation via Artificial Neural Network

We
report structural and dynamical properties of liquid water described
by the random phase approximation (RPA) correlation together with
the exact exchange energy (EXX) within density functional theory.
By utilizing thermostated ring polymer molecular dynamics, we examine
the nuclear quantum effects and their temperature dependence. We circumvent
the computational limitation of performing direct first-principles
molecular dynamics simulation at this high level of electronic structure
theory by adapting an artificial neural network model. We show that
the EXX+RPA level of theory accurately describes liquid water in terms
of both dynamical and structural properties.