2 papers
cond-mat.str-el2025
Deep Variational Free Energy Calculation of Hydrogen Hugoniot
Zihang Li, Hao Xie, Xinyang Dong +1
We develop a deep variational free energy framework to compute the equation of state of hydrogen in the warm dense matter region. This method parameterizes the variational density…
physics.chem-ph2025
CHEMSMART: Chemistry Simulation and Modeling Automation Toolkit for High-Efficiency Computational Chemistry Workflows
Xinglong Zhang, Huiwen Tan, Jingyi Liu +3
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous cataly…