Hybrid grid/basis set discretizations of the Schrödinger equation

White, Steven R.

doi:10.1063/1.5007066

Title: Hybrid grid/basis set discretizations of the Schrödinger equation

Journal Article · Fri Dec 22 00:00:00 EST 2017 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5007066· OSTI ID:1511036

^[1]

Univ. of California, Irvine, CA (United States)

We present a new kind of basis function for discretizing the Schrödinger equation in electronic structure calculations, called a gausslet, which has wavelet-like features but is composed of a sum of Gaussians. Gausslets are placed on a grid and combine advantages of both grid and basis set approaches. They are orthogonal, infinitely smooth, symmetric, polynomially complete, and with a high degree of locality. Because they are formed from Gaussians, they are easily combined with traditional atom-centered Gaussian bases. As a result, we also introduce diagonal approximations that dramatically reduce the computational scaling of two-electron Coulomb terms in the Hamiltonian.

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

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

Grant/Contract Number:: SC0008696; SC008696

OSTI ID:: 1511036

Alternate ID(s):: OSTI ID: 1414610

Journal Information:: Journal of Chemical Physics, Vol. 147, Issue 24; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 23 works

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References (21)

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Cited By (4)

A review on non‐relativistic, fully numerical electronic structure calculations on atoms and diatomic molecules Lehtola, Susi International Journal of Quantum Chemistry, Vol. 119, Issue 19 https://doi.org/10.1002/qua.25968	journal	May 2019
Basis set convergence of Wilson basis functions for electronic structure Brown, James; Whitfield, James D. The Journal of Chemical Physics, Vol. 151, Issue 6 https://doi.org/10.1063/1.5094295	journal	August 2019
Quantum computational chemistry McArdle, Sam; Endo, Suguru; Aspuru-Guzik, Alan arXiv https://doi.org/10.48550/arxiv.1808.10402	text	January 2018
Basis set convergence of Wilson basis functions for electronic structure Brown, James; Whitfield, James D. arXiv https://doi.org/10.48550/arxiv.1812.09335	text	January 2018

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