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 language | English |
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Pages (from-to) | 3889-3899 |
Number of pages | 11 |
Journal | Journal of Chemical Theory and Computation |
Volume | 19 |
Issue number | 13 |
Early online date | 29 Jun 2023 |
DOIs | |
Publication status | Published - 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