Linear-scaling DFT + Uwith full local orbital optimization

2011/11/30 by David D. O’Regan, David D. O'Regan, Nicholas D. M. Hine +3 · 28 citations
Chemical Engineering · Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Cartography #Catalysis and Oxidation Reactions #Geometry #Linear scale #Mathematics #Scaling #cond-mat.mtrl-sci #cond-mat.str-el

paper · pdf · doi:10.1103/physrevb.85.085107

published in Physical Review B 85(8) (American Physical Society) · 10 pages, 4 figures. This version (v3) matches that accepted for Physical Review B on 30th January 2012

arxiv created 2012/02/13 · openalex publication_date 2012/02/13 · arxiv updated 2012/02/14 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

We present an approach to the DFT + U method (density functional theory + Hubbard model) within which the computational effort for calculation of ground-state energies and forces scales linearly with system size. We employ a formulation of the Hubbard model using nonorthogonal projector functions to define the localized subspaces, and we apply it to a local orbital DFT method including in situ orbital optimization. The resulting approach thus combines linear-scaling and systematic variational convergence. We demonstrate the scaling of the method by applying it to nickel-oxide nanoclusters with sizes exceeding 7000 atoms.

Citations

• LDA+DMFTcomputation of the electronic spectrum of NiO
• Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
• Total-energy global optimizations using nonorthogonal localized orbitals
• Calculations for millions of atoms with density functional theory: linear scaling shows its potential
• Self-interaction correction to density-functional approximations for many-electron systems
• Pressure-Induced Metal-Insulator Transition inLaMnO3Is Not of Mott-Hubbard Type
• Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U