Related papers: Hubbard-U Band-Structure Methods
The diagram technique for the one-band Hubbard model is formulated for the case of moderate to strong Hubbard repulsion. The expansion in powers of the hopping constant is expressed in terms of site cumulants of electron creation and…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
In electronic structure theory, variational methods offer a valuable paradigm for approximating electronic ground states. However, for historical reasons, this principle is mostly restricted to model chemistries in pre-defined fixed basis…
The diagram technique for the one-band Hubbard model is formulated for the case of moderate to strong Hubbard repulsion. The expansion in powers of the hopping constant is expressed in terms of site cumulants of electron creation and…
LDA+DMFT is a novel computational technique for ab initio investigations of real materials with strongly correlated electrons, such as transition metals and their oxides. It combines the strength of conventional band structure theory in the…
Learning the structure of the entanglement Hamiltonian (EH) is central to characterizing quantum many-body states in analog quantum simulation. We describe a protocol where spatial deformations of the many-body Hamiltonian, physically…
We investigate an approach for studying the ground state of a quantum many-body Hamiltonian that is based on treating the correlation functions as variational parameters. In this approach, the challenge set by the exponentially-large…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
We start with a variational approach and derive a set of coupled integral equations for the bound states of $N$ identical spin-$\uparrow$ fermions and a single spin-$\downarrow$ fermion in a generic multiband Hubbard Hamiltonian with an…
Although real materials are finite in size, electronic structure theory is built on the assumption of infinitely large solid, which led to a longstanding controversy: where is the vacuum level? Here, we introduce an analytic real-space…
I review the quantum theory of the electron moving in a random environment. First, the quantum mechanics of individual particles scattered on a random potential is discussed. The quantum-mechanical description is extended to many-body…
A remarkable consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of an injective map between the electronic density and any observable of the many electron problem in an external potential. In this work,…
We calculate the spectra and spin susceptibilities of a Hubbard model with two bands having different bandwidths but the same on-site interaction, with parameters close to the orbital-selective Mott transition, using dynamical mean-field…
We analyze the normal phase of the attractive Hubbard model within dynamical mean-field-theory. We present results for the pair-density, the spin-susceptibility, the specific heat, the momentum distribution, and for the quasiparticle…
This paper is part of a broader study whose main goal is the study of the finite-energy spectral properties of the non-perturbative one-dimensional (1D) Hubbard model and the evaluation of finite-energy correlation-function expressions.…
The self-energy-functional approach proposed recently is applied to the single-band Hubbard model at half-filling to study the Mott-Hubbard metal-insulator transition within the most simple but non-trivial approximation. This leads to a…
It is well-known from unrestricted Hartree-Fock computations that the 2D Hubbard model does not have homogeneous mean field states in significant regions of parameter space away from half filling. This is incompatible with standard mean…
A simple approximation within the framework of the hybrid methods for the calculation of the electronic structure of solids is presented. By considering only the diagonal elements of the perturbation operator (Hartree-Fock exchange minus…
The question if a Mott insulator and a band insulator are fundamentally different has been the matter of intensive research recently. Here we consider a simple model which allows by tuning one parameter to go continously from a Mott…
For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those…