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