Related papers: Range-separated double-hybrid density-functional t…
We study the charge-density dynamics within the two-dimensional extended Hubbard model in the presence of long-range Coulomb interaction across the metal-insulator transition point. To take into account strong correlations we start from…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
The effect of screening of the coulomb interaction between two layers of two-dimensional electrons, such as in graphene, by a highly doped semiconducting substrate is investigated. We employ the random-phase approximation to calculate the…
We describe low-lying collective excitations of atomic nuclei with the multi-reference covariant density functional theory, and combine them with coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb…
Recently developed fused-ring electron-acceptors such as Y6 (BTP-4F) have strong oscillator strength, good charge-carrier transport and a small bandgap. They therefore have enormous current technical application to organic optoelectronics,…
We introduce an approximation to the short-range correlation energy functional with multide-terminantal reference involved in a variant of range-separated density-functional theory. This approximation is a local functional of the density,…
We use a mean-field (Hartree-like) approach to study the conductance of a strongly localized electron system in two dimensions. We find a crossover between a regime where Coulomb interactions modify the conductance significantly to a regime…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
Electronic structure calculations based on Density Functional Theory have successfully predicted numerous ground state properties of a variety of molecules and materials. However, exchange and correlation functionals currently used in the…
The spinless Falicov-Kimball model on the simple cubic lattice is analyzed in the Hubbard-I and dynamical mean field (DMFT) approximations. The Matsubara and real frequency itinerant electron Green's functions, the evolution of the system…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
We study the unscreened Coulomb interaction in a one-dimensional electron system at low-energy. We use renormalization group methods and a GW approximation, in order to analyze the model. This yields both a strong wavefunction…
Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RSH) approach, which combines a short-range density functional…
We have constructed a perturbation theory to treat interactions that can include the Coulomb interaction, describing a physical problem that is often encountered in nuclear physics. The Coulomb part is not treated perturbatively; the exact…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
We test the performance of a number of two- and one-parameter double-hybrid approximations, combining semilocal exchange-correlation density functionals with periodic local second-order M{\o}ller-Plesset (LMP2) perturbation theory, for…
Most approximate exchange-correlation functionals used within density functional theory are constructed as the sum of two distinct contributions for exchange and correlation. Separating the exchange component from the entire functional is…
Particle-mesh methods, such as the particle-in-cell (PIC) method, cannot retain exact pairwise interaction at sub-cell scales. For dense nonneutral relativistic electron bunches, this makes it difficult to accurately capture the…
Despite considerable work on the energy-level and wavefunction statistics of disordered quantum systems, numerical studies of those statistics relevant for electron-electron interactions in mesoscopic systems have been lacking. We plug this…