Charge Self-consistent Dynamical Mean Field Theory Calculations in Combination with Linear Combination of Numerical Atomic Orbitals Framework based Density Functional Theory

Abstract

We present a formalism of charge self-consistent dynamical mean field theory (DMFT) in combination with density functional theory (DFT) within the linear combination of numerical atomic orbitals (LCNAO) framework. We implemented the charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with three hybridization expansion-based continuous-time quantum Monte Carlo impurity solvers. The benchmarks on several 3d, 4f and 5f strongly correlated electron systems validated our formalism and implementation. Furthermore, within the LCANO framework, our formalism is general and the code architecture is extensible, so it can work as a bridge merging different LCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.