Jul 2026
GTAttn-XC: Physically constrained attention for nonlocal density functionals.
A novel exchange-correlation functional approximation model-GTAttn-XC is proposed, which introduces a learnable attention mechanism to enable unsupervised modeling of long-range electronic responses and establishes a new technical pathway toward high-accuracy nonlocal exchange-correlation approximations.
Xin Wang, Jianzhou Feng, Hao Zhang et al.
· Journal of Chemical Physics · 0 citations