Related papers: Exploring the limits of the self consistent Born a…
The self-energy-functional approach (SFA) is discussed in the context of different variational principles for strongly correlated electron systems. Formal analogies between static and dynamical variational approaches, different types of…
We study transport properties of a strongly correlated monoatomic chain coupled to metallic leads. Our system is described by tight binding Hubbard-like model in the limit of strong on-site electron-electron interactions in the wire. The…
The performance of the variational quantum eigensolver depends critically on the choice of ansatz. In this work, we experimentally evaluate the emergent-coupling-based ansatz (ECBA), a physically motivated variational ansatz for disordered…
The interaction of electrons with quantized phonons and photons underlies the ultrafast dynamics of systems ranging from molecules to solids, giving rise to a plethora of physical phenomena experimentally accessible using time-resolved…
A consistent microscopic theory of superconductivity for strongly correlated electronic systems is presented. The Dyson equation for the normal and anomalous Green functions for the projected (Hubbard) electronic operators is derived. To…
By using nonequilibrium Green's functions and the equation of motion method, we formulate a self-consistent field theory for the electron transport through a single molecular junction (SMJ) coupled with a vibrational mode. We show that the…
Finite-bias electron transport through single molecules generally induces nonequilibrium molecular vibrations (phonons). By a mapping to a Fokker-Planck equation, we obtain analytical scaling forms for the nonequilibrium phonon distribution…
After the discovery of GMR by Fert and Gr\"unberg, electronics had a breakthrough with the birth of a new branch called spintronics. This discipline, while still young, exploits the spin of electrons. Most quantum devices exploiting this…
Electronic quantum entanglement between the central chain and the two electrodes in an infinite one-dimensional two-probe device system is studied. The entanglement entropy is calculated employing the nonequilibrium Green's function method…
Coherent electronic transport through a molecular device is studied using non-equilibrium Green's function (NEGF) formalism. Such device is made of a carbon nanowire which is connected to ferromagnetic electrodes. The molecule itself is…
This article presents an overview on recent progress in the theory of nonequilibrium Green functions (NEGF). NEGF, presently, are the only \textit{ab-initio} quantum approach that is able to study the dynamics of correlations for long times…
We theoretically investigate the electric transport in the pseudogap state of High-Tc cuprates. Starting from the repulsive Hubbard model, we perform the microscopic calculation to describe the pseudogap phenomena which are induced by the…
Dynamical Coherent-Potential Approximation (CPA) to correlated electrons has been extended to a system with realistic Hamiltonian which consists of the first-principles tight-binding Linear Muffintin Orbital (LMTO) bands and intraatomic…
Hybrid materials, which combine inorganic and molecular components, often exhibit structural flexibility that enables unusual functional responses. Among them, Prussian blue analogues (PBAs) are a promising class for post-lithium battery…
Employing the nonequilibrium Green's function method, we develop a fully quantum mechanical model to study the coupled electron-phonon transport in one-dimensional atomic junctions in the presence of a weak electron-phonon interaction. This…
Elastic confinements are an important component of many biological systems and dictate the transport properties of suspended particles under flow. In this chapter, we review the Brownian motion of a particle moving in the vicinity of a…
Density functional theory provides the most widespread framework for the realistic description of the electronic structure of solids, but the description of strongly-correlated systems has remained so far elusive. Here we consider a…
This paper introduces ElecTra, an open-source code which solves the linearized Boltzmann transport equation in the relaxation time approximation for charge carriers in a full-band electronic structure of arbitrary complexity, including…
Perturbative considerations account for the properties of conventional metals, including the range of temperatures where the transport scattering rate is $1/\tau_\text{tr} = 2\pi \lambda T$, where $\lambda$ is a dimensionless strength of…
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…