Work

Regularized SCAN functional

Year: 2019

Type: article

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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.5094646

Authors: Albert P. Bartók, Jonathan R. Yates

Institutions: Rutherford Appleton Laboratory, Science and Technology Facilities Council, University of Oxford

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funders: Engineering and Physical Sciences Research Council, Science and Technology Facilities Council