Compact Gaussian basis sets for stochastic DFT calculations
Compact Gaussian basis sets for stochastic DFT calculations
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.
Marcel David Fabian、Eran Rabani、Roi Baer
化学
Marcel David Fabian,Eran Rabani,Roi Baer.Compact Gaussian basis sets for stochastic DFT calculations[EB/OL].(2025-04-23)[2025-06-14].https://arxiv.org/abs/2504.17115.点此复制
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