# Regularized SCAN functional

**Authors:** Albert P. Bart\'ok, Jonathan R. Yates

arXiv: 1903.01007 · 2019-11-01

## TL;DR

This paper introduces a regularized version of the SCAN density functional to improve numerical stability, enabling reliable pseudopotential generation while maintaining similar performance to the original functional.

## Contribution

The authors develop a modified SCAN functional that eliminates numerical instabilities without significantly altering its accuracy.

## Key findings

- Regularized SCAN matches original performance.
- Enhanced numerical stability for pseudopotential generation.
- Maintains accuracy while improving reliability.

## Abstract

We propose modifications to the functional form of the SCAN density functional to eliminate numerical instabilities. This is necessary to allow reliable, automatic generation of pseudopotentials (including PAW potentials). The regularized SCAN is designed to match the original form very closely, and we show that its performance remains comparable.

## Full text

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## Figures

4 figures with captions in the complete paper: https://tomesphere.com/paper/1903.01007/full.md

## References

34 references — full list in the complete paper: https://tomesphere.com/paper/1903.01007/full.md

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Source: https://tomesphere.com/paper/1903.01007