Related papers: Effective Coulomb interactions within BEDT-TTF dim…
We present a new quantum molecular dynamics (MD) method where the electronic structure and atomic forces are solved by a real-space dynamical mean-field theory (DMFT). Contrary to most quantum MD methods that are based on effective…
The families of organic charge-transfer salts $\kappa$-(BEDT-TTF)$_2X$ and $\kappa$-(BETS)$_2X$ have proven to serve as a powerful playground for the investigation of the physics of frustrated Mott insulators. These materials have been…
Using different techniques, and Fermi-liquid relationships, we calculate the variation with applied magnetic field (up to second order) of the zero-temperature equilibrium conductance through a quantum dot described by the impurity Anderson…
We used ab-initio quantum chemical methods, treating explicitly the strong correlation effects within the cobalt 3d shell, as well as the screening effects on the effective integrals, for accurately determining on-site and nearest-neighbor…
Two of the most popular quantum mechanical models of interacting fermions are compared to each other and to potentially exact solutions for a pair of contact-interacting fermions trapped in a 1D double-well potential, a model of atoms in a…
We present a density-matrix embedding theory (DMET) study of the one-dimensional Hubbard-Holstein model, which is paradigmatic for the interplay of electron-electron and electron-phonon interactions. Analyzing the single-particle excitation…
We analyze the induced interactions between localized holes in weakly-doped Heisenberg antiferromagnets due to the modification of the quantum zero point spin wave energy; i.e. the analogue of the Casimir effect. We show that this…
We investigated the effect of on-site Coulomb interactions on the structural and magnetic ground state of the fullerene C$_{20}$ based on density-functional-theory calculations within the local density approximation plus on-site Coulomb…
Transition metal oxides have been one of the central objects in the studies of electron correlation effects because of their rich variety of physical properties mainly depending on the transition metal element. On the other hand, exploiting…
We consider the electronic properties of layered molecular crystals of the type theta-D$_2$A, where A is an anion and D is a donor molecule such as BEDT-TTF [where BEDT-TTF is bis-(ethylenedithia-tetrathiafulvalene)] which is arranged in…
In recent literature on trapped ultracold atomic gases, calculations for 2D-systems are often done within the Dynamical Mean Field Theory (DMFT) approximation. In this paper, we compare DMFT to a fully two-dimensional, self-consistent…
We present results on the dynamical correlation functions of the particle-hole symmetric Holstein-Hubbard model at zero temperature, calculated using the dynamical mean field theory which is solved by the numerical renormalization group…
The electronic structure of a prototype Kondo system, a cobalt impurity in a copper host is calculated with accurate taking into account of correlation effects on the Co atom. Using the recently developed continuous-time QMC technique, it…
The organic salt $\alpha$-(BEDT-TTF)$_2$I$_3$ is considered a model system for metal-insulator transition due to electronic charge ordering at $T_{\rm CO}=135$~K. The optical properties obtained from polarized reflection measurements above…
The calculation of interatomic magnetic exchange interactions entering the Heisenberg model from the standpoint of the density functional theory (DFT) is outlined for two Fe-based molecular magnets: a trinuclear complex with a Schiff base…
Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…
Many-body electron interactions are at the heart of chemistry and solid-state physics. Understanding these interactions is crucial for the development of molecular-scale quantum and nanoelectronic devices. Here, we investigate…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
We provide solid evidence for the long-standing presumption that model Hamiltonians with short-range interactions faithfully reproduce the physics of the long-range Coulomb interaction in real materials. For this aim, we address a generic…