596 citations · 917 across the 14 of their papers we have counts for
5 papers · 1 filter
Hybrid Auxiliary Field Quantum Monte Carlo for Molecular Systems
Yixiao Chen, Linfeng Zhang, Weinan E +1
We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variationa…
Topology of vibrational modes predict plastic events in glasses
Zhen Wei Wu, Yixiao Chen, Wei-Hua Wang +2
The plastic deformation of crystalline materials can be understood by considering their structural defects such as disclinations and dislocations. Although glasses are also solids,…
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
Wenfei Li, Qi Ou, Yixiao Chen +9
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanica…
Ab Initio bulk free energy surface of proper ferroelectrics
Pinchen Xie, Yixiao Chen, Xinyu Xu +3
We report a systematic and accurate approach for deriving the bulk free energy surface (FES), a function of temperature, polarization, and strain, from the first-principles density…
Extending the limit of molecular dynamics with ab initio accuracy to 10 billion atoms
Zhuoqiang Guo, Denghui Lu, Yujin Yan +11
High-performance computing, together with a neural network model trained from data generated with first-principles methods, has greatly boosted applications of \textit{ab initio} m…