Related papers: Electron correlation in solids via density embeddi…
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While embedding techniques alleviate finite-size effects and…
Motivated by the observation and prediction of clustering behavior for impurities substituted into the host lattice of a real material, and the dramatic impact this can have on electronic properties, we develop a simple approach to describe…
Dualities are hidden symmetries that map seemingly unrelated physical systems onto each other. The goal of this work is to systematically construct families of Hamiltonians endowed with a given duality and to provide a universal description…
A subsystem approach for obtaining electron binding energies in the valence region and apply it to the case of halide ions (X$^-$, X = F-At) in water. This approach is based on electronic structure calculations combining the relativistic…
Quantum impurity models (QIMs) are ubiquitous throughout physics. As simplified toy models they provide crucial insights for understanding more complicated strongly correlated systems, while in their own right are accurate descriptions of…
We present a finite-temperature extension of density matrix embedding theory (FT-DMET) for realistic crystalline systems. We describe a practical framework for constructing extended bath orbitals, solving the embedding problem, and…
We introduce a computational scheme for calculating the electronic structure of random alloys that includes electronic correlations within the framework of the combined density functional and dynamical mean-field theory. By making use of…
Entanglement is one of the most fascinating concepts of modern physics. In striking contrast to its abstract, mathematical foundation, its practical side is, however, remarkably underdeveloped. Even for systems of just two orbitals or sites…
The modular (or entanglement) Hamiltonian correspondent to the half-space-bipartition of a quantum state uniquely characterizes its entanglement properties. However, in the context of lattice models, its explicit form is analytically known…
We present a self-consistent analytic theory of the intra-layer and inter-layer pair correlation functions in electron-electron and electron-hole fluid bilayer systems. Our approach involves the solution of a zero-energy scattering…
We derive an analytical density functional for the single-site entanglement of the one-dimensional homogeneous Hubbard model, by means of an approximation to the linear entropy. We show that this very simple density functional reproduces…
The properties of an electron in a typical solid are modified by the interaction with the crystal ions, leading to the formation of a quasiparticle: the polaron. Such polarons are often described using the Fr\"ohlich Hamiltonian, which…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
Thermalizing and localized many-body quantum systems present two distinct dynamical phases of matter. Recently, the fate of a localized system coupled to a thermalizing system viewed as a quantum bath received significant theoretical and…
We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…
Using a generalized T-matrix description which, in principle, exactly includes Coulomb correlations and potential scattering events, resonant and bound impurity states are discussed. Like in the non-interacting case, the effects of the…
We first show how a new definition of entropy, which is intuitively very simple, as a divergence in cluster-size space, leads to a generalized form that is nonextensive for correlated units, but coincides exactly with the conventional one…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
A self-energy-functional approach is applied to construct cluster approximations for correlated lattice models. It turns out that the cluster-perturbation theory (Senechal et al, PRL 84, 522 (2000)) and the cellular dynamical mean-field…