Combining the hybrid functional method with dynamical mean-field theory

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...

Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory.

We propose a continuum representation of the dynamical mean field theory, in which we were able to derive an exact overlap between the dynamical mean field theory and band structure methods, such as the density functional theory; double counting. The implementation of this exact double counting shows improved agreement between the theory and experiment in several correlated solids, such as the ...

Mean - field dynamical density functional theory

We examine the out-of-equilibrium dynamical evolution of density profiles of ultrasoft particles under time-varying external confining potentials in three spatial dimensions. The theoretical formalism employed is the dynamical density functional theory (DDFT) of Marini Bettolo Marconi and Tarazona [J. Chem. Phys. 110, 8032 (1999)], supplied by an equilibrium excess free energy functional that i...

Dynamical mean-field theory

Nonequilibrium dynamical mean-field theory.

The many-body formalism for dynamical mean-field theory is extended to treat nonequilibrium problems. We illustrate how the formalism works by examining the transient decay of the oscillating current that is driven by a large electric field turned on at time t=0. We show how the Bloch oscillations are quenched by the electron-electron interactions, and how their character changes dramatically f...