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In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less computationally expensive than numerically exact quantum Monte Carlo technics and give an adequate description of the electronic structure and exchange interactions for magnetic metals. We discuss a simple expression for the exchange interactions corresponding to the neglecting of the vertex corrections which becomes exact for the spin-wave stiffness in the local approximation. Electronic structure, correlation effects and exchange interactions for ferromagnetic nickel have been discussed.
We present the results of calculations for Pu and Am performed using an implementation of self-consistent relativistic GW method. The key feature of our scheme is to evaluate polarizability and self-energy in real space and Matsubaras time. We compar
We discuss the recently proposed LDA+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials. In this app
Atomic structures of quasi-one-dimensional (1D) character can be grown on semiconductor substrates by metal adsorption. Significant progress concerning study of their 1D character has been achieved recently by condensing noble metal atoms on the Ge(0
The method of electronic structure calculations for strongly correlated disordered materials is developed employing the basic idea of coherent potential approximation (CPA). Evolution of electronic structure and spin magnetic moment value with concen
Following the discovery of a new family of kagome prototypical materials with structure AV$_3$Sb$_5$ (A = K, Rb, Cs), there has been heightened interest in studying correlation-driven electronic phenomena in these kagome lattice systems. The study of