Regularized SCAN functional

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.