Compact Gaussian basis sets for stochastic DFT calculations

Marcel David Fabian; Eran Rabani; Roi Baer

doi:10.1016/j.cplett.2025.141912

Compact Gaussian basis sets for stochastic DFT calculations

Marcel David Fabian, Eran Rabani, Roi Baer

Tel Aviv University, The Hebrew University of Jerusalem

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Article number	141912
Journal	Chemical Physics Letters
Volume	865
DOIs	https://doi.org/10.1016/j.cplett.2025.141912
State	Published - 16 Apr 2025

Keywords

Density Functional Theory
Gaussian basis set
Stochastic density functional theory

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2025.141912

Cite this

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title = "Compact Gaussian basis sets for stochastic DFT calculations",

abstract = "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.",

keywords = "Density Functional Theory, Gaussian basis set, Stochastic density functional theory",

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doi = "10.1016/j.cplett.2025.141912",

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TY - JOUR

T1 - Compact Gaussian basis sets for stochastic DFT calculations

AU - Fabian, Marcel David

AU - Rabani, Eran

AU - Baer, Roi

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

M3 - مقالة

SN - 0009-2614

VL - 865

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 141912

ER -

Compact Gaussian basis sets for stochastic DFT calculations

Abstract

Keywords

All Science Journal Classification (ASJC) codes

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