Related papers: Extended DFT+U+V method with on-site and inter-sit…
We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
The method used earlier for analysis of correlated nanoscopic systems is extended to infinite (periodic) s-band like systems described by the Hubbard model and its extensions. The optimized single-particle wave functions contained in the…
We address how the nature of linearly dispersing edge states of two dimensional (2D) topological insulators evolves with increasing electron-electron correlation engendered by a Hubbard like on-site repulsion $U$ in finite ribbons of two…
LDA+DMFT, the computation scheme merging the local density approximation and the dynamical mean-field theory, is employed to calculate spectra both below and above the Fermi energy and spin and orbital occupations in the correlated…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Deep learning electronic structures from ab initio calculations holds great potential to revolutionize computational materials studies. While existing methods proved success in deep-learning density functional theory (DFT) Hamiltonian…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
A one-dimensional model of interacting electrons with on-site $U$, nearest-neighbor $V$, and pair-hopping interaction $W$ is studied at half-filling using the continuum limit field theory approach. The ground state phase diagram is obtained…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…
Density of states, dynamic (optical) conductivity and phase diagram of strongly correlated and strongly disordered paramagnetic Anderson-Hubbard model are analyzed within the generalized dynamical mean field theory (DMFT+\Sigma…
Motivated by twisted transition metal dichalcogenides (TMDs), we study an extended Hubbard model with both on-site and off-site repulsive interactions, in which Mott insulating states with concomitant charge order occur at fractional…
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…
Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…
We review recent progress in our theoretical understanding of strongly correlated fermion systems in the presence of disorder. Results were obtained by the application of a powerful nonperturbative approach, the Dynamical Mean-Field Theory…
We present a way of partly reincorporate the effects of the localized bonding electrons on the dynamics of their itinerant counterparts in Hubbard-like Hamiltonians. This is done by relaxing the constraint that the former should be entirely…
We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
We develop the extended dynamical mean field theory (E-DMFT) with a view towards realistic applications. {\bf 1)} We introduce an intuitive derivation of the E-DMFT formalism. By identifying the Hartree contributions before the E-DMFT…