Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory

Deena Roller, Andrew M. Rappe, Leeor Kronik*, Olle Hellman*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The real-space pseudopotential approach is a well-knownmethodfor large-scale density functional theory (DFT) calculations. Oneof its main limitations, however, is the introduction of errors associatedwith the positioning of the underlying real-space grid, a phenomenonusually known as the "egg-box" effect. The effect canbe controlled by using a finer grid, but this raises the cost of thecalculations or even undermines their feasibility altogether. Therefore,there is ongoing interest in the reduction of the effect per a givenreal-space grid. Here, we present a finite difference interpolationof electron orbitals as a means of exploiting the high resolutionof the pseudopotential to reduce egg-box effects systematically. Weimplement the method in PARSEC, a finite difference real-space pseudopotentialDFT code, and demonstrate error mitigation and improved convergenceat a low additional computational cost.
Original languageEnglish
Pages (from-to)3889-3899
Number of pages11
JournalJournal of Chemical Theory and Computation
Volume19
Issue number13
Early online date29 Jun 2023
DOIs
Publication statusPublished - 11 Jul 2023

Funding

L.K. thanks the Aryeh and Mintzi Katzman Professorial Chair and the Helen and Martin Kimmel Award for Innovative Investigation. A.M.R. assisted with project guidance and was supported by the US Dept. of Energy, Office of Sciences, Basic Energy Sciences, under Award no. DE-FG02-07ER46431. O.H. acknowledges support from the Swedish Research Council (VR) program 2020-04630.

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Fingerprint

Dive into the research topics of 'Finite Difference Interpolation for Reduction of Grid-Related Errors in Real-Space Pseudopotential Density Functional Theory'. Together they form a unique fingerprint.

Cite this