Elimination of the linearization error in APW/LAPW basis set: Dirac-Kohn-Sham equations

TL;DR

This paper presents an implementation of relativistic density functional theory using APW/LAPW basis sets, confirming the importance of high derivative local orbitals for accuracy and demonstrating that simplified relativistic treatments yield comparable results for electronic free energy.

Contribution

It introduces a simplified relativistic approach within the APW/LAPW framework that maintains accuracy while reducing computational complexity.

Findings

HDLO extensions improve DFT accuracy with relativistic basis sets

Simplified relativistic treatment inside muffin-tin spheres yields similar free energies

Insensitivity of free energy to relativistic treatment in interstitial regions

Abstract

A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance of the High Derivative Local Orbital (HDLO) extension of APW/LAPW basis set for enhancing the accuracy of DFT calculations are confirmed using fully relativistic approach and $\alpha$-U as an example. High Energy Local Orbitals (HELO's), however indispensable for GW calculations, are considerably less efficient in enhancing the accuracy of DFT applications. It is shown, that a simplified approach to the relativistic effects, namely, considering them only inside the muffin-tin (MT) spheres, produces basically identical results (as compared to fully relativistic approach) for the electronic free energy of the five materials considered in this work. By comparing the effect of the simplified approach on the electronic free energy with its effect on the electronic kinetic energy we conclude that the insensitivity of the free energy to the way we describe the relativistic effects in the interstitial region is related to the variational property of this quantity.