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

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.

29 Pages

Cited by in corpus (16)

• SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems
• SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
• A Self-consistent DFT+DMFT scheme in the Projector Augmented Wave : Applications to Cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
• First-principles transport calculation method based on real-space finite-difference nonequilibrium Green's function scheme
• Intrinsic origin of electron scattering at 4H-SiC(0001)/SiO${}_2$
• Real-space method for first-principles electron-transport calculations: self-energy terms of electrodes for large systems
• Improvement of accuracy of wave-function-matching method for transport calculation
• Multipole-Preserving Quadratures for Discretization of Functions in Real-Space Electronic Structure Calculations
• First-principles calculation method for electron transport based on grid Lippmann-Schwinger equation
• Density functional theory calculations for investigation of atomic structures of 4H-SiC/SiO${}_2$ interface after NO annealing
• Electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules
• Theoretical investigation of vacancy related defects at 4H-SiC(000$\bar{1}$)/SiO${}_2$ interface after wet oxidation
• First-principles study on atomic configuration of electron-beam irradiated C${}_{60}$ clusters
• Density functional theory study on effect of NO annealing for SiC(0001) surface with atomic-scale steps
• Analytical PAW Projector Functions for Reduced Bandwidth Requirements
• First-principles calculation of scattering potentials of Si-Ge and Sn-Ge dimers on Ge(001) surfaces