Regularized SCAN functional

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.

References in corpus (12)

• Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
• Ab initio theory and modeling of water
• On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
• Pseudopotential study of binding properties of solids within generalized gradient approximations: The role of core-valence exchange-correlation
• Semilocal and Hybrid Meta-Generalized Gradient Approximations Based on the Understanding of the Kinetic-Energy-Density Dependence
• Performance of the strongly constrained and appropriately normed density functional for solid-state materials
• Evaluating transition-metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications
• Silicon liquid structure and crystal nucleation from ab-initio deep Metadynamics
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Melting Si: beyond density functional theory
• Enhancing the efficiency of density functionals with a novel iso-orbital indicator

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