Multisliced gausslet basis sets for electronic structure

White, Steven R.; Stoudenmire, E. Miles

doi:10.1103/physrevb.99.081110

Multisliced gausslet basis sets for electronic structure

Journal Article · Mon Feb 11 00:00:00 EST 2019 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.99.081110· OSTI ID:1611139

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

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

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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of California, Irvine, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008696

OSTI ID:: 1611139

Alternate ID(s):: OSTI ID: 1494225

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 8 Vol. 99; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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