3 papers
cond-mat.mtrl-sci2026
Dynamic Moiré Potentials and Robust Wigner Crystallization in Large-Scale Twisted Transition Metal Dichalcogenides
Yifan Ke, Chuanjing Zeng, Xinming Qin +3
Understanding the dynamical evolution of large-scale moiré systems is crucial for connecting theoretical predictions with experimental observations. Here we develop a machine-lear…
physics.chem-ph2026
V2Rho-FNO: Fourier Neural Operator for Electronic Density Prediction
Yingdi Jin, Xinming Qin, Ruichen Liu +3
Density functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput appl…
cs.DC2025
PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer
Qingcai Jiang, Zhenwei Cao, Junshi Chen +4
First-principles density functional theory (DFT) with plane wave (PW) basis set is the most widely used method in quantum mechanical material simulations due to its advantages in a…