2 papers
cond-mat.mtrl-sci2025
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…
physics.comp-ph2025
Deep variational free energy prediction of dense hydrogen solid at 1200K
Xinyang Dong, Hao Xie, Yixiao Chen +4
We perform deep variational free energy calculations to investigate the dense hydrogen system at 1200 K and high pressures. In this computational framework, neural networks are use…