Related papers: Reduced density-matrix functionals applied to the …
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and to the homogeneous electron gas. The performance of the…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
The ground state of the Hubbard model with nearest-neighbor hopping on the square lattice at half filling is known to be that of an antiferromagnetic (AFM) band insulator for any on-site repulsion. At finite temperature, the absence of…
We introduce a local formalism to deal with the Hubbard model on a N times N square lattice (for even N) in terms of eigenstates of number operators, having well defined point symmetry. For U -> 0, the low lying shells of the kinetic energy…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…
By means of the dynamical vertex approximation (D$\Gamma$A) we include spatial correlations on all length scales beyond the dynamical mean field theory (DMFT) for the half-filled Hubbard model in three dimensions. The most relevant changes…
We introduce Gutzwiller wave functions for multi-band models with general on-site Coulomb interactions. As these wave functions employ correlators for the exact atomic eigenstates they are exact both in the non-interacting and in the atomic…
We propose a method that incorporates explicit derivative discontinuity of the total energy with respect to the number of electrons and treats both delocalization and static correlation effects in density functional calculations. Our…
A two-orbital two-electron diatomic model resembling LiH is used to investigate the differences between the exact L\"owdin-Shull and approximate Hartree-Fock-Bogoliubov and Baerends-Buijse density matrix functionals in the medium- to…
We employ density functional theory to study in detail the crystallization of super-paramagnetic particles in two dimensions under the influence of an external magnetic field that lies perpendicular to the confining plane. The field induces…
In the latest version of the QMC model, QMC$\pi$-III-T, the density functional is improved to include the tensor component quadratic in the spin-current and a pairing interaction derived in the QMC framework. Traditional pairing strengths…
Using the real-space Hartree Fock approximation, the magnetic phase diagram of a five-orbital Hubbard model for the iron-based superconductors is studied varying the electronic density $n$ in the range from 5 to 7 electrons per transition…
We consider an efficient scheme to simulate fermionic Hubbard models with nonlocal density-density interactions in two dimensions, based on bond-centered auxiliary-field quantum Monte Carlo. The simulations are shown to be sign-problem free…
A comprehensive study of the total energy of manganese-rich Heusler compounds using density functional theory is presented. Starting from a large set of cubic parent systems, the response to tetragonal distortions is studied in detail. We…
Evolution of the magnetic response function in the triangular-lattice Hubbard model is studied with interaction strength within a systematic inverse-degeneracy expansion scheme which incorporates self-energy and vertex corrections and…
One of the great challenges of electronic structure theory is the quest for the exact functional of density functional theory. Its existence is proven, but it is a complicated multivariable functional that is almost impossible to…
We examine the density-density correlation function in the Tomonaga-Luttinger liquid state for the one-dimensional extended Hubbard model with the on-site Coulomb repulsion $U$ and the intersite repulsion $V$ at quarter filling. By taking…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
Laughlin's construction of exact gossamer ground states is applied to normal metals. We show that for each variational parameter 0<=g<=1, the paramagnetic or ferromagnetic Gutzwiller wave function is the exact ground state of an extended…