Multisliced gausslet basis sets for electronic structure

White, Steven R.; Stoudenmire, E. Miles

doi:10.1103/physrevb.99.081110

Title: 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:

White, Steven R. ^[1]; Stoudenmire, E. Miles ^[2]

Univ. of California, Irvine, CA (United States)
Flatiron Inst., New York, NY (United States)

Publication Date:: Mon Feb 11 00:00:00 EST 2019

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.

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                    White, Steven R., & Stoudenmire, E. Miles. Multisliced gausslet basis sets for electronic structure.  United States.  https://doi.org/10.1103/physrevb.99.081110

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                    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.

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@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}

}

Copy to clipboard

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https://doi.org/10.1103/physrevb.99.081110

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Cited by: 12 works

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Works referenced in this record:

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Variational optimization with infinite projected entangled-pair states
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Bezanson, Jeff; Edelman, Alan; Karpinski, Stefan
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Title: Multisliced gausslet basis sets for electronic structure

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