TY - JOUR
T1 - Compact Gaussian basis sets for stochastic DFT calculations
AU - Fabian, Marcel David
AU - Rabani, Eran
AU - Baer, Roi
N1 - Publisher Copyright:
© 2025 Elsevier B.V.
PY - 2025/4/16
Y1 - 2025/4/16
N2 - 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.
AB - 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.
KW - Density Functional Theory
KW - Gaussian basis set
KW - Stochastic density functional theory
UR - http://www.scopus.com/inward/record.url?scp=85216876183&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2025.141912
DO - 10.1016/j.cplett.2025.141912
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AN - SCOPUS:85216876183
SN - 0009-2614
VL - 865
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 141912
ER -