3 papers
physics.chem-ph2026
Equivariant Flow Matching for Electron Density Prediction
Chenxing Liang, Chengdong Wang, Yuchao Lin +2
Machine learning surrogates for density functional theory (DFT) have been increasingly used to reduce the cost of first-principles calculations. In this arena, predicting real-spac…
cs.LG2026
Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
Xuan Zhang, Haiyang Yu, Chengdong Wang +3
We aim to learn wavefunctions simulated by time-dependent density functional theory (TDDFT), which can be efficiently represented as linear combination coefficients of atomic orbit…
cond-mat.mes-hall2025
Quantum spin Hall effects in van der Waals materials
Jian Tang, Thomas Siyuan Ding, Chengdong Wang +5
The quantum spin Hall (QSH) effect, first predicted in graphene by Kane and Mele in 2004, has emerged as a prototypical platform for exploring spin-orbit coupling, topology, and el…