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Correlated materials are extremely sensitive to external stimuli, such as temperature or pressure. Describing the electronic properties of such systems often requires applying many-body techniques to effective low energy problems in the…
We introduce a new computational method to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a…
In this work, we address the question of calculating the local effective Coulomb interaction matrix in materials with strong electronic Coulomb interactions from first principles. To this purpose, we implement the constrained random phase…
An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular,…
The effective on-site Coulomb interaction (Hubbard $U$) between localized \textit{d} electrons in 3\textit{d}, 4\textit{d}, and 5\textit{d} transition metals is calculated employing a new parameter-free realization of the constrained…
We derive a "Wannier-Hubbard" model consisting of an array of overlapping atomic orbitals interacting via a local Coulomb interaction. Transforming to an orthogonal Wannier basis set, the resulting Hamiltonian displays long range hopping…
We present an approach for evaluating Wannier functions, offering an alternative perspective on their role in many-body systems. Unlike traditional methods, such as the maximally localized Wannier functions approach, which focuses on…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
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…
Understanding the metal-insulator transition in disordered many-fermion systems, both with and without interactions, is one of the most challenging and consequential problems in condensed matter physics. In this paper we address this issue…
In this work, we report the pressure dependence of the effective Coulomb interaction parameters (Hubbard U) in paramagnetic NiO within the constrained random phase approximation (cRPA). We consider five different low energy models starting…
Realistic modeling of ionic systems necessitates taking explicitly account of many-body effects. In molecular dynamics simulations, it is possible to introduce explicitly these effects through the use of additional degrees of freedom. Here…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
A systematic study of the effect of magnetic field (h) on Hubbard model has been carried out at half filling within dynamical mean field theory. In agreement with previous studies, we find a zero temperature itinerant metamagnetic…
A wide variety of experimental platforms, ranging from semiconductor quantum-dot arrays to moir\'e materials, have recently emerged as powerful quantum simulators for studying the Hubbard model and its variants. Motivated by these…
Accurately modeling compounds with partially filled $d$ and $f$ shells remains a hard challenge for density-functional theory, due to large self-interaction errors stemming from local or semi-local exchange-correlation functionals. Hubbard…
The model of a strongly correlated system in which periodically spaced Anderson-Hubbard centers are introduced into narrow-band metal is considered. Besides the interactions between localized magnetic moments and strong on-site Coulomb…
The interplay of interactions and disorder is studied using the Anderson-Hubbard model within the typical medium dynamical cluster approximation. Treating the interacting, non-local cluster self-energy ($\Sigma_c[{\cal \tilde{G}}](i,j\neq…
The effective on-site Coulomb interaction (Hubbard $U$) between localized electrons at crystal surfaces is expected to be enhanced due to the reduced coordination number and reduced subsequent screening. By means of first principles…
The Hubbard on-site repulsion $U$ between opposite spin electrons on the same atomic orbital is widely regarded to be the most important source of electronic correlation in solids. Here we extend the Hubbard model to account for the fact…