Multisliced gausslet basis sets for electronic structure
Abstract
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced waveletlike smooth orthogonal functions. We adapt the gausslets to particular systems using one-dimensional (1D) coordinate transformations, putting more basis functions near the nuclei, while maintaining orthogonality. Furthermore, three-dimensional basis functions are composed out of products of the 1D functions in an efficient way called multislicing. We demonstrate these bases with both Hartree-Fock and density matrix renormalization group calculations on hydrogen chain systems. With both methods, we can go to higher accuracy in the complete basis set limit than is practical for conventional Gaussian basis sets, with errors near 0.1 mH per atom.
- Authors:
-
- Univ. of California, Irvine, CA (United States)
- Flatiron Inst., New York, NY (United States)
- Publication Date:
- Research Org.:
- Univ. of California, Irvine, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1611139
- Alternate Identifier(s):
- OSTI ID: 1494225
- Grant/Contract Number:
- SC0008696
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B
- Additional Journal Information:
- Journal Volume: 99; Journal Issue: 8; Journal ID: ISSN 2469-9950
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Materials science; Physics; Electronic structure; Density matrix renormalization group
Citation Formats
White, Steven R., and Stoudenmire, E. Miles. Multisliced gausslet basis sets for electronic structure. United States: N. p., 2019.
Web. doi:10.1103/physrevb.99.081110.
White, Steven R., & Stoudenmire, E. Miles. Multisliced gausslet basis sets for electronic structure. United States. https://doi.org/10.1103/physrevb.99.081110
White, Steven R., and Stoudenmire, E. Miles. Mon .
"Multisliced gausslet basis sets for electronic structure". United States. https://doi.org/10.1103/physrevb.99.081110. https://www.osti.gov/servlets/purl/1611139.
@article{osti_1611139,
title = {Multisliced gausslet basis sets for electronic structure},
author = {White, Steven R. and Stoudenmire, E. Miles},
abstractNote = {We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gausslets, recently introduced waveletlike smooth orthogonal functions. We adapt the gausslets to particular systems using one-dimensional (1D) coordinate transformations, putting more basis functions near the nuclei, while maintaining orthogonality. Furthermore, three-dimensional basis functions are composed out of products of the 1D functions in an efficient way called multislicing. We demonstrate these bases with both Hartree-Fock and density matrix renormalization group calculations on hydrogen chain systems. With both methods, we can go to higher accuracy in the complete basis set limit than is practical for conventional Gaussian basis sets, with errors near 0.1 mH per atom.},
doi = {10.1103/physrevb.99.081110},
journal = {Physical Review. B},
number = 8,
volume = 99,
place = {United States},
year = {Mon Feb 11 00:00:00 EST 2019},
month = {Mon Feb 11 00:00:00 EST 2019}
}
Web of Science
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