Related papers: Extended Dynamical Mean Field Theory for Correlate…
We study the one-band Hubbard model on the honeycomb lattice using a combination of quantum Monte Carlo (QMC) simulations and static as well as dynamical mean-field theory (DMFT). This model is known to show a quantum phase transition…
In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for…
Flat electronic bands are expected to show proportionally enhanced electron correlations, which may generate a plethora of novel quantum phases and unusual low-energy excitations. They are increasingly being pursued in $d$-electron-based…
We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
In this paper we consider a multi band extension to the periodic Anderson model. We use a single site DMFT(NRG) in order to study the impact of the conduction band mediated effective hopping of the correlated electrons between the…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
We discuss the phase diagram of the extended Hubbard model with both attractive and repulsive local and nonlocal interactions. The extended dynamical mean-field theory (EDMFT) and the dual boson method (DB) are compared. The latter contains…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
We further develop an extended dynamical mean field approach introduced earlier. It goes beyond the standard $D=\infty$ dynamical mean field theory by incorporating quantum fluctuations associated with intersite (RKKY-like) interactions.…
We present a novel approximation scheme for the treatment of strongly correlated electrons in arbitrary crystal lattices. The approach extends the well-known dynamical mean field theory to include nonlocal two-site correlations of arbitrary…
We discuss interaction of strongly correlated electrons (described within the Hubbard model solved by dynamical mean-field theory (DMFT)) with Debye and Einstein phonons using recently developed DMFT+Sigma computational scheme.…
A new approach for calculating spectral density functions of strongly correlated electron systems is proposed within the exact diagonalization method of dynamical mean-field theory (DMFT). This approach is based on the analytic continuation…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
We develop a self-consistent first-principles framework for determining the screened Coulomb interaction strength (U) based on constrained dynamical mean-field theory (cDMFT). Unlike conventional approaches, this method incorporates…
We implement the recently developed influence functional matrix product states approach as impurity solver in equilibrium and nonequilibrium dynamical mean field theory (DMFT) calculations of the single-band Hubbard model. The method yields…
The present paper is based on our graduate lectures in condensed-matter physics. We found that the mean-field solution of the Hubbard model is an excellent tool to stimulate students' reflections towards the treatment of realistic magnetic…
The Mott-Hubbard metal-insulator transition is studied within a simplified version of the Dynamical Mean-Field Theory (DMFT) in which the coupling between the impurity level and the conduction band is approximated by a single pole at the…
Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…
The usual Kondo-lattice, including an antiferromagnetic exchange interaction between nearest-neighboring localized spins, is treated here in a mean-field scheme that introduces two mean-field parameters: one associated with the local Kondo…