Real-space electronic-structure calculations with full-potential all-electron precision for transition-metals

TL;DR

This paper introduces a real-space finite-difference computational scheme with PAW for precise first-principles electronic-structure calculations of transition metals, achieving high accuracy with modest computational effort.

Contribution

The authors develop a new real-space finite-difference method combined with PAW that overcomes egg box effects and matches the accuracy of plane wave and all-electron methods.

Findings

Accurate bulk property calculations for transition metals.

Excellent agreement with plane wave PAW and FLAPW methods.

Efficient computational scheme with reduced effort.

Abstract

We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density functional theory for systems containing transition metals with a modest computational effort. By combining the advantages of the time-saving double-grid technique and the Fourier filtering procedure for the projectors of pseudopotentials, we can overcome the egg box effect in the computations even for first-row elements and transition metals, which is a problem of the real-space finite-difference formalism. In order to demonstrate the potential power in terms of precision and applicability of the present scheme, we have carried out simulations to examine several bulk properties and structural energy differences between different bulk phases of transition metals, and have obtained excellent agreement with the results of other precise first-principles methods such as a plane wave based PAW method and an all-electron full-potential linearized augmented plane wave (FLAPW) method.