Enhancing the efficiency of density functionals with a novel iso-orbital indicator

Abstract

Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a density functional is dependent on the basic ingredients it uses, and how the ingredients are built into the functional as a whole. An iso-orbital indicator based on the electron density, its gradients, and the kinetic energy density, has proven an essential dimensionless variable that allows density functionals to recognise and correctly treat various types of chemical bonding, both strong and weak. Density functionals constructed around the iso-orbital indicator usually require dense real-space grids for numerical implementation that deteriorate computational efficiency, with poor grid convergence compromising the improved accuracy. Here, a novel iso-orbital indicator is proposed based on the same ingredients that retains the capability to identify the same chemical bonds while significantly relieving the requirement of dense grids, and giving an improved recognition for tail regions of electron densities. The novel iso-orbital indicator is therefore expected to be the prime choice for further density functional development.

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• Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnet NiPS${}_3$ thin film
• First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr${}_2$IrO${}_4$
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• Prediction of Li intercalation voltages in rechargeable battery cathode materials: effects of exchange-correlation functional, van der Waals interactions, and Hubbard $U$
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• Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids
• Self-consistent implementation of locally scaled self-interaction-correction method
• Examining the order-of-limits problem and lattice constant performance of the Tao--Mo Functional
• Restoring the Point-and-Charge Gradient Expansion for the Strong Interaction Density Functionals
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