Charge self-consistent many-body corrections using optimized projected localized orbitals

Abstract

In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge self-consistent scheme based on projected localized orbitals in the projector augmented wave framework in the Vienna Ab Initio Simulation Package (VASP). We give a detailed description on how the projectors are optimally chosen and how the total energy is calculated. We benchmark our implementation in combination with dynamical mean-field theory: first we study the charge-transfer insulator NiO using a Hartree-Fock approach to solve the many-body Hamiltonian. We address the advantages of the optimized against non-optimized projectors and furthermore find that charge self-consistency decreases the dependence of the spectral function - especially the gap - on the double counting. Second, using continuous-time quantum Monte Carlo we study a monolayer of SrVO${}_3$, where strong orbital polarization occurs due to the reduced dimensionality. Using total-energy calculation for structure determination, we find that electronic correlations have a non-negligible influence on the position of the apical oxygens, and therefore on the thickness of the single SrVO${}_3$ layer.

arXiv comment11 pages, 6 figures

References in corpus (22)

• Maximally localized Wannier functions: Theory and applications
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Implementation of the Projector Augmented Wave LDA+U Method: Application to the Electronic Structure of NiO
• TRIQS: A Toolbox for Research on Interacting Quantum Systems
• TRIQS/CTHYB: A Continuous-Time Quantum Monte Carlo Hybridization Expansion Solver for Quantum Impurity Problems
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• Importance of electronic correlations for structural and magnetic properties of the iron pnictide superconductor LaFeAsO
• Double Counting in LDA+DMFT - The Example of NiO
• LDA+DMFT computation of the electronic spectrum of NiO
• Charge self-consistent dynamical mean-field theory based on the full-potential linear muffin-tin orbital method: methodology and applications
• Spectral Density Functionals for Electronic Structure Calculations
• Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates
• Electronics with correlated oxides: SrVO${}_3$/SrTiO${}_3$ as a Mott transistor
• Approaching finite-temperature phase diagrams of strongly correlated materials: a case study for V2O3
• 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
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order

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