Spectral scheme for atomic structure calculations in density functional theory

2024/06/01 by Sayan Bhowmik, Bhowmik, Sayan, John E. Pask +5 · 2 citations
Chemical Engineering · Chemistry · #Catalysis and Oxidation Reactions #Chemical Thermodynamics and Molecular Structure #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Materials Science (cond-mat.mtrl-sci)

paper · pdf · doi:10.48550/arxiv.2406.00534

openalex publication_date 2024/06/01 · openalex created_date 2024/06/06 · openalex updated_date 2026/07/29

Abstract

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 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 Z = 1 to 83.

Cited by

• Spectral finite-element formulation of the optimized effective potential method for atomic structure in the random phase approximation
• Real-space Hubbard-corrected density functional theory

Related

• Density-functional method for very large systems with LCAO basis sets
• Spectral Density Functionals for Electronic Structure Calculations
• Spectral-partitioned Kohn-Sham density functional theory
• A robust solver for wavefunction-based Density Functional Theory calculations
• Pseudopotentials for Orbital-Free DFT: Capturing Nonlocality and Correcting Functional Approximants