Linear-scaling DFT+U with full local orbital optimization

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 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 nano-clusters with sizes exceeding 7,000 atoms.

10 pages, 4 figures. This version (v3) matches that accepted for Physical Review B on 30th January 2012

References in corpus (7)

• Exponential localization of Wannier functions in insulators
• Screened Coulomb interaction in the maximally localized Wannier basis
• Recent progress with large-scale ab initio calculations: the CONQUEST code
• LDA+DMFT computation of the electronic spectrum of NiO
• Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type
• Accurate ionic forces and geometry optimisation in linear scaling density-functional theory with local orbitals
• Calculating optical absorption spectra for large systems using linear-scaling density-functional theory

Cited by in corpus (16)

• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• Challenges in Large Scale Quantum Mechanical Calculations
• The role of spin in the calculation of Hubbard $U$ and Hund's $J$ parameters from first principles
• First-principles Hubbard U and Hund's J corrected approximate density-functional theory predicts an accurate fundamental gap in rutile and anatase TiO2
• Renormalization of myoglobin-ligand binding energetics by quantum many-body effects
• Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard $U$ Corrections from ACBN0
• Ligand Discrimination in Myoglobin from Linear-Scaling DFT+U
• A DFT+U type functional derived to explicitly address the flat plane condition
• Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
• TDDFT+$U$: Hubbard corrected approximate density-functional theory in the excited-state regime
• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
• Inapplicability of exact constraints and a minimal two-parameter generalization to the DFT+$U$ based correction of self-interaction error
• Reconciling the theoretical and experimental electronic structure of NbO2
• Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene
• Facilities and practices for linear response Hubbard parameters U and J in Abinit
• Flat-plane based double-counting free and parameter free many-body DFT+U