72 citations · 91 across the 8 of their papers we have counts for
8 papers
Polar vibrational excitations and glass-like response in relaxor PMN
Kehan Cai, Pinchen Xie, Yifan Li +1
Relaxor ferroelectrics retain crystalline order while exhibiting glass-like dielectric and thermal responses. Using atomistic models trained on first-principles data, we investigat…
Assessment of First-Principles Methods in Modeling the Melting Properties of Water
Yifan Li, Bingjia Yang, Chunyi Zhang +5
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on t…
Training Dataset Matters for Machine Learning Interatomic Potentials: Water Simulation as an Example
Yifan Li, Bingjia Yang, Chunyi Zhang +5
Accurate predictions of machine learning interatomic potentials (MLIPs) rely on training datasets covering relevant thermodynamic conditions and phases. Using water as an example,…
A Machine Learning Model for the Chemistry of a Solvated Electron
Ruiqi Gao, Pinchen Xie, Roberto Car
In molecular simulations, machine-learning force fields can achieve ab initio accuracy at a lower cost but remain limited in the explicit modeling of electrons. In this work, we de…
Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate
Pinchen Xie, Yixiao Chen, Weinan E +1
We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTiO3. We model anharmonicity accurately in terms of potential energ…
Deuteration removes quantum dipolar defects from KDP crystals
Bingjia Yang, Pinchen Xie, Roberto Car
The structural, dielectric, and thermodynamic properties of the hydrogen-bonded ferroelectric crystal potassium dihydrogen phosphate (), KDP for short, differ si…
Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice
Marco Cherubini, Lorenzo Monacelli, Bingjia Yang +3
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the…
First-principle study of excitonic self-trapping in diamond
Francesco Mauri, Roberto Car
We present a first-principles study of excitonic self-trapping in diamond. Our calculation provides evidence for self-trapping of the 1s core exciton and gives a coherent interpret…