Related papers: Multitier self-consistent $GW$+EDMFT
It is shown that a minimum realization of the dynamical mean-field theory (DMFT) can be achieved by mapping a correlated lattice model onto an impurity model in which the impurity is coupled to an uncorrelated bath that consists of a single…
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…
We present a joint implementation of dynamical-mean-field theory (DMFT) with the pseudopotential plane-wave approach, via Wannier functions, for the determination of the electronic properties of strongly correlated materials. The scheme…
Electronic friction-Langevin dynamics (EF-LD) provides an efficient framework for capturing nonadiabatic effects at solid surfaces, with particular relevance to electrochemistry and molecular electronics. In this work, we investigate…
Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…
This review is devoted to generalization of dynamical mean-field theory (DMFT) for strongly correlated electronic systems towards the account of different types of additional interactions, necessary for correct physical description of many…
In the pursuit of accurate descriptions of strongly correlated quantum many-body systems, dynamical mean-field theory (DMFT) has been an invaluable tool for elucidating the spectral properties and quantum phases of both phenomenological…
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…
We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…
The study of nonequilibrium phenomena in correlated lattice systems has developed into an active and exciting branch of condensed matter physics. This research field provides rich new insights that could not be obtained from the study of…
We present a fully self-consistent combined GW and dynamical mean field (GW+DMFT) study of the spectral properties of the extended two-dimensional Hubbard model. The inclusion of the local dynamical vertex stemming from the DMFT self-energy…
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…
Nonadiabatic molecular dynamics occur in a wide range of chemical reactions and femtochemistry experiments involving electronically excited states. These dynamics are hard to treat numerically as the system's complexity increases and it is…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
We combine the single site dynamical mean field theory (DMFT) with the non-local GW method. This is done fully self-consistently and we apply our formalism to a one-band Hubbard model. Eventually at self-consistency the full self-energy and…
Correlated electron physics is intrinsically a multiscale problem, since high-energy electronic states screen the interactions between the correlated electrons close to the Fermi level, thereby reducing the magnitude of the interaction…
We generalize the dynamical-mean field (DMFT) approximation by including into the DMFT equations some length scale via a (momentum dependent) ``external'' self-energy \Sigma_k. This external self-energy describes non-local dynamical…
Ab initio determination of model Hamiltonian parameters for strongly correlated materials is a key issue in applying many-particle theoretical tools to real narrow-band materials. We propose a self-contained calculation scheme to construct,…
The Hubbard model is investigated in the framework of lattice density functional theory (LDFT). The single-particle density matrix $\gamma_{ij}$ with respect the lattice sites is considered as the basic variable of the many-body problem. A…