Second-order dual fermion for multi-orbital systems

In dynamical mean-field theory, the correlations between electrons are assumed to be purely local. The dual fermion approach provides a systematic way of adding non-local corrections to the dynamical mean-field theory starting point. Initial applications of this method were largely restricted to the single-orbital Hubbard model. Here, we present an implementation of second-order dual fermion for general multi-orbital systems and use this approach to investigate spatial correlations in SrVO3. In addition, the approach is benchmarked in several exactly solvable small systems.

Automated summary

In dynamical mean-field theory, electron correlations are assumed to be purely local, but the dual fermion approach provides a systematic way to add non-local corrections. Initially used for the single-orbital Hubbard model, the second-order dual fermion method has now been implemented for general multi-orbital systems and applied to study spatial correlations in SrVO3, with benchmark tests in exactly solvable small systems.