DFT+DMFT with natural atomic orbital projectors

Abstract

We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably constructed against the number and the radius of basis orbitals. It can also be self-consistently updated inside the DFT+DMFT loop. The spatial localization, electron occupation and the degree of correlation are investigated and compared with other conventional techniques. As a `natural' choice to describe the electron numbers, adopting natural atomic orbitals has advantage in terms of electron number counting. We further explore the reduction of computation cost by separating correlated orbitals into two subgroups based on the orbital occupancy. Our new recipe can serve as a useful choice for DFT+DMFT and related methods.

References in corpus (22)

• Continuous-time Monte Carlo methods for quantum impurity models
• The numerical renormalization group method for quantum impurity systems
• Quantum Monte Carlo Impurity Solver for Cluster DMFT and Electronic Structure Calculations in Adjustable Base
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Cluster Dynamical Mean Field Theory of the Mott Transition
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Double Counting in LDA+DMFT - The Example of NiO
• Sum-rules and bath-parametrization for quantum cluster theories
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Systematically improvable multi-scale solver for correlated electron systems
• Gutzwiller density functional theory for correlated electron systems
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
• Analytical continuation of imaginary axis data using maximum entropy
• Testing self-energy embedding theory in combination with GW

Cited by in corpus (1)

• Smart local orbitals for efficient calculations within density functional theory and beyond