Related papers: Parameter-free hybrid functional based on an exten…
We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and the electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction…
In the context of the modified Becke-Johnson (mBJ) potential, we recently underlined that $\bar{g}$, the average of $\left\vert\nabla\rho\right\vert/\rho$ in the unit cell, has markedly different values in transition-metal oxides and pure…
We have studied the extended Hubbard model in the atomic limit. The Hamiltonian analyzed consists of the effective on-site interaction U and the intersite density-density interactions Wij (both: nearest-neighbour and…
Exact relations are derived for the Fermi Hubbard spectral weight function for infinite U at zero temperature in the thermodynamic limit for any dimension,any lattice structure and general hopping matrix. These relations involve moments of…
Accurate band gap prediction in semiconductors is crucial for materials science and semiconductor technology advancements. This paper extends the Perdew-Burke-Ernzerhof (PBE) functional for a wide range of semiconductors, tackling the…
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…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
We present a fully self-consistent combined GW and dynamical mean field (GW+DMFT) study of the spectral properties of the extended two-dimensional Hubbard model. The inclusion of the local dynamical vertex stemming from the DMFT self-energy…
Classical density functional theory (cDFT) and dynamical density functional theory (DDFT) are modern statistical mechanical theories for modeling many-body colloidal systems at the one-body density level. The theories hinge on knowing the…
The wide variety of complex physical behavior exhibited in transition metal oxides, particularly the perovskites A$B$O$_3$, makes them a material family of interest in many research areas, but the drastically different electronic structures…
We present a new ab initio method for calculating effective onsite Coulomb interactions of itinerant and strongly correlated electron systems. The method is based on constrained local density functional theory formulated in terms of…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
We introduce a novel non-local ingredient for the construction of exchange density functionals: the reduced Hartree parameter, which is invariant under the uniform scaling of the density and represents the exact exchange enhancement factor…
Titanium dioxide (TiO$_2$) presents a long-standing challenge for approximate Kohn-Sham density-functional theory (KS-DFT), as well as to its Hubbard-corrected extension, DFT+$U$. We find that a previously proposed extension of…
We study the attractive fermionic Hubbard model on a honeycomb lattice using determinantal quantum Monte Carlo simulations. By increasing the interaction strength U (relative to the hopping parameter t) at half-filling and zero temperature,…
Off-diagonal hypervirial relationships, combined with quantum mechanical sum rules of charge-current conservation, offer a way for testing electronic excited-state transition energies and moments, which does not need any external reference.…
We present dynamical mean field theory (DMFT) results for the local spectral densities of the one- and two-particle response functions for the infinite dimensional Hubbard model in a magnetic field. We look at the different regimes…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…
Motivated by the recent experimental evidence of commensurate surface CDW in Pb/Ge(111) and Sn/Ge(111) $\sqrt{3}$-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have investigated the role of…