876 citations · 2.5k across the 28 of their papers we have counts for
5 papers · 1 filter
Ab initio thermodynamics of liquid and solid water
Bingqing Cheng, Edgar A. Engel, Jörg Behler +2
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously ta…
i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
Venkat Kapil, Mariana Rossi, Ondrej Marsalek +23
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomi…
Theoretical prediction of the homogeneous ice nucleation rate: disentangling thermodynamics and kinetics
Bingqing Cheng, Christoph Dellago, Michele Ceriotti
Estimating the homogeneous ice nucleation rate from undercooled liquid water is at the same time crucial for understanding many important physical phenomena and technological appli…
Computing the Tolman length for solid-liquid interfaces
Bingqing Cheng, Michele Ceriotti
The curvature dependence of interfacial free energy, which is crucial in quantitatively predicting nucleation kinetics and the stability of bubbles and droplets, can be described i…
Hydrogen Diffusion and Trapping in α-Iron: The Role of Quantum and Anharmonic Fluctuations
Bingqing Cheng, Anthony T. Paxton, Michele Ceriotti
We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic α-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicitie…