Nonlocal corrections to dynamical mean-field theory from the two-particle self-consistent method

Spectral properties of correlated materials: local vertex and nonlocal two-particle correlations from combined GW and dynamical mean field theory.

We present a fully self-consistent combined GW and dynamical mean field (DMFT) study of the extended two-dimensional Hubbard model. The inclusion of the local dynamical vertex stemming from the DMFT self-energy and polarization is shown to cure the known problems of self-consistent GW. We calculate momentum-resolved spectral functions, two-particle polarizations, and electron-loss spectra, as w...

Dynamical mean-field theory

Insights From Dynamical Mean Field Theory

We discuss some aspects of the pressure (or interaction) driven Mott transition, in three dimensional transition metal oxides by means of dynamical mean field theory. We isolate the universal properties of the transition from the aspects which depend more on the detailed chemistry of the compounds. In this light we can understand the main differences and the remarkable similarities between the ...

Degenerate perturbation theory corrections for the vibrational self-consistent field approximation: Method and applications

A new algorithm for computing anharmonic vibrational states for polyatomic molecules is proposed. The algorithm starts with the vibrational self-consistent field ~VSCF! method and uses degenerate perturbation theory to correct for effects of correlation between different vibrational modes. The algorithm is developed in a version that computes the anharmonic vibrational spectroscopy directly fro...

Combining the hybrid functional method with dynamical mean-field theory

We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to densi...