The Journal of Chemical Physics· 2019Q1
Regularized SCAN functional
- 285citations
- Q1SCImago
- 2019year
Short summary
A modified version of the SCAN density functional has been developed to eliminate numerical instabilities, enabling reliable pseudopotential generation.
AI-generated from the title and abstract; the full text is not read.
Key points
- Developed a regularized SCAN density functional to resolve numerical instabilities.
- Enables reliable and automatic generation of pseudopotentials (e.g., PAW).
- The regularized version closely matches the original SCAN's form.
- Performance of the regularized SCAN is shown to be comparable to the original.
AI-generated from the title and abstract; the full text is not read.
Abstract
We propose modifications to the functional form of the Strongly Constrained and Appropriately Normed (SCAN) density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including projector augmented-wave potentials). The regularized SCAN is designed to match the original form very closely, and we show that its performance remains comparable.
The authors' abstract, as published at the source. The Journal of Chemical Physics, 2019 · DOI ↗
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Field: Algebra and Number Theory
Algebra and Number TheoryMathematics