2 citations · 6 across the 7 of their papers we have counts for
7 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…
cboamd: A Machine Learning Molecular Dynamics Framework for Vibrational Strong Coupling
Yifan Li, Roberto Car, Johannes Flick
Under vibrational strong coupling (VSC), molecular vibrations hybridize with an optical cavity mode to form polaritons, offering a route to modify chemical and material properties…
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,…
Spectral Similarity Masks Structural Diversity at Hydrophobic Water Interfaces
Yong Wang, Yifan Li, Linhan Du +5
The air-water and graphene-water interfaces represent quintessential examples of the liquid-gas and liquid-solid boundaries, respectively. While the sum-frequency generation (SFG)…
Enhanced Deep Potential Model for Fast and Accurate Molecular Dynamics; Application to the Hydrated Electron
Ruiqi Gao, Yifan Li, Roberto Car
In molecular simulations, neural network force fields aim at achieving \emph{ab initio} accuracy with reduced computational cost. This work introduces enhancements to the Deep Pote…
Electrical double layer and capacitance of TiO2 electrolyte interfaces from first principles simulations
Chunyi Zhang, Marcos Calegari Andrade, Zachary K. Goldsmith +6
The electrical double layer (EDL) at aqueous solution-metal oxide interfaces critically affects many fundamental processes in electrochemistry, geology and biology, yet understandi…