3 papers
cond-mat.mtrl-sci2026
Crystal structure prediction with nuclear quantum and finite-temperature effects via deep free energy learning
Xiaoyang Wang, Yinan Wang, Wenbo Zhao +4
Accurate crystal structure prediction (CSP) requires accounting for finite-temperature and nuclear quantum effects, yet first-principles evaluation of the free energy surface (FES)…
physics.optics2025
Dynamic Hologram Generation with Automatic Differentiation
Xing-Yu Zhang, Yu-Qing Wang, Angrui Du +3
We designed an automatic differentiation-based strategy to generate optical trap arrays that change smoothly in time. Instead of repeatedly regenerating the holograms for each time…
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…