This work presents new Gaussian single- and double-zeta basis sets optimized for stochastic density functional theory (sDFT) using real-space auxiliary grids. Previous studies showed standard basis sets like STO-3G and 6-31G are sub-optimal for this approach. Our basis-set's Gaussian-type orbitals (GTOs) resemble norm-conserving pseudo-orbitals for H, C, N, O, F, and Si, but minimize real-space and momentum-space support. These basis sets achieve accuracy comparable to established sets while offering improved efficiency for sDFT calculations with auxiliary grids.
@article{arxiv.2504.17115,
title = {Compact Gaussian basis sets for stochastic DFT calculations},
author = {Marcel David Fabian and Eran Rabani and Roi Baer},
journal= {arXiv preprint arXiv:2504.17115},
year = {2025}
}