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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…
physics.chem-ph2025★ 1 cited
Quantum-centric machine learning for molecular dynamics
Yanxian Tao, Lingyun Wan, Xiongzhi Zeng +4
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio met…