Compact Gaussian basis sets for stochastic DFT calculations
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arXiv
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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866908335747366912 |
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| author | Fabian, Marcel David Rabani, Eran Baer, Roi |
| author_facet | Fabian, Marcel David Rabani, Eran Baer, Roi |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2504_17115 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Compact Gaussian basis sets for stochastic DFT calculations Fabian, Marcel David Rabani, Eran Baer, Roi Chemical Physics 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. |
| title | Compact Gaussian basis sets for stochastic DFT calculations |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2504.17115 |