Scaling Density Functional Theory with Gaussian Splatting
Density functional theory (DFT) strikes a practical balance between accuracy and computational cost in many problems of computational chemistry and materials science. However, many DFT calculations are limited by fixed atom-centered basis sets, which dictate how accuracy and cost scale with system size. We propose Gaus...
Andrés Guzmán-Cordero, Cindy Zhang, Majdi Hassan et al.
· 0 citations