596 citations · 743 across the 4 of their papers we have counts for
4 papers
DeePMD-kit v2: A software package for Deep Potential models
Jinzhe Zeng, Duo Zhang, Denghui Lu +44
DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. T…
Viscosity in water from first-principles and deep-neural-network simulations
Cesare Malosso, Linfeng Zhang, Roberto Car +2
We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio mol…
Heat transport in liquid water from first-principles and deep-neural-network simulations
Davide Tisi, Linfeng Zhang, Riccardo Bertossa +3
We compute the thermal conductivity of water within linear response theory from equilibrium molecular dynamics simulations, by adopting two different approaches. In one, the potent…
QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles
Aris Marcolongo, Riccardo Bertossa, Davide Tisi +1
We give a detailed presentation of the theory and numerical implementation of an expression for the adiabatic energy flux in extended systems, derived from density-functional theor…