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Updated: Jan 25, 2026

Regular Care and Maintenance of a Zebrafish Danio rerio Laboratory: An Introduction
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Regularized SCAN functional.

Albert P Bartók1, Jonathan R Yates2

  • 1Rutherford Appleton Laboratory, Scientific Computing Department Science and Technology Facilities Council, Didcot OX11 0QX, United Kingdom.

The Journal of Chemical Physics
|May 3, 2019
PubMed
Summary
This summary is machine-generated.

We modified the Strongly Constrained and Appropriately Normed (SCAN) density functional to fix numerical issues. This allows for reliable generation of pseudopotentials, maintaining SCAN

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Area of Science:

  • Computational materials science
  • Quantum chemistry

Background:

  • The Strongly Constrained and Appropriately Normed (SCAN) density functional is widely used in electronic structure calculations.
  • Numerical instabilities in SCAN can hinder reliable pseudopotential generation.
  • Pseudopotentials, including projector augmented-wave (PAW) potentials, are crucial for efficient materials simulations.

Purpose of the Study:

  • To address numerical instabilities in the SCAN density functional.
  • To enable the automatic and reliable generation of pseudopotentials using a regularized SCAN functional.

Main Methods:

  • Modification of the functional form of the SCAN density functional.
  • Development of a regularized version of SCAN designed for numerical stability.
  • Testing and validation of the regularized SCAN functional's performance.

Main Results:

  • Successfully regularized the SCAN density functional, eliminating numerical instabilities.
  • Demonstrated that the regularized SCAN functional closely matches the original SCAN form.
  • Confirmed comparable performance of the regularized SCAN functional to the original SCAN.

Conclusions:

  • The proposed modifications ensure the numerical stability of the SCAN functional.
  • This advancement facilitates the reliable, automatic generation of pseudopotentials (including PAW potentials).
  • The regularized SCAN offers a stable and accurate alternative for electronic structure calculations.