Spectral scheme for atomic structure calculations in density functional theory

Bhowmik, Sayan; Pask, John E.; Medford, Andrew J.; Suryanarayana, Phanish

doi:10.1016/j.cpc.2024.109448

Spectral scheme for atomic structure calculations in density functional theory

Journal Article · Tue Nov 26 00:00:00 EST 2024 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2024.109448· OSTI ID:2498421

Bhowmik, Sayan ^[1]; Pask, John E. ^[2]; Medford, Andrew J. ^[1]; ^[1]

Georgia Institute of Technology, Atlanta, GA (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $$\mathcal{O}$$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344; SC0023445

OSTI ID:: 2498421

Alternate ID(s):: OSTI ID: 2478991

Report Number(s):: LLNL--JRNL-2001926

Journal Information:: Computer Physics Communications, Journal Name: Computer Physics Communications Vol. 308; ISSN 0010-4655

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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