Related papers: Green's function formulation of quantum defect emb…
Sub-wavelength arrays of quantum emitters offer an efficient free-space approach to coherent light-matter interfacing, using ultracold atoms or two-dimensional solid-state quantum materials. The combination of collectively suppressed…
This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…
Efficient computation of lattice defect geometries such as point defects, dislocations, disconnections, grain boundaries, interfaces and free surfaces requires accurate coupling of displacements near the defect to the long-range elastic…
A quantum wire of uniform cross section (but with eventual disorder) with three regions: dot, left lead, and right lead, is considered. Assuming that the same unitary transformation diagonalizes all unit cells of this wire, we propose a new…
We formulate and analyze in detail the ground state quantum electrodynamical density functional theory (QEDFT) for a generalized Dicke model describing a collection of $N$ tight-binding dimers minimally coupled to a cavity photon mode. This…
We analyze numerically a two-dimensional $\lambda\phi^4$ theory showing that in the limit of a strong coupling $\lambda\to\infty$ just the homogeneous solutions for time evolution are relevant in agreement with the duality principle in…
We present the analytical solution in closed form for the semiclassical limit of the quantum mechanical Coulomb Green function in position space in n dimensions. We utilize a projection method which has its roots in Lambert's theorem and…
We report an implementation of self-consistent Green's function many-body theory within a second-order approximation (GF2) for application with molecular systems. This is done by iterative solution of the Dyson equation expressed in matrix…
The equilibration of two coupled reservoirs is studied using a Green function approach which is suitable for future development with the closed time path method. The problem is solved in two parameterizations, in order to demonstrate the…
We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…
Organic electronics is a rapidly developing technology. Typically, the molecules involved in organic electronics are made up of hundreds of atoms, prohibiting a theoretical description by wavefunction-based ab-initio methods.…
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using…
We study several quantities associated to the Green's function of a multiply connected domain in the complex plane. Among them are some intrinsic properties such as geodesics, curvature, and $L^2$-cohomology of the capacity metric and…
We extend the two particle theory of disordered systems within the coherent potential approximation CPA to obtain weighted contributions to averaged two particle resolvents which arise from separate alloy components. Starting from first…
The study of isolated defects in solids is a natural target for classical or quantum embedding methods that treat the defect at a high level of theory and the rest of the solid at a lower level of theory. Here, in the context of…
An embedding scheme is developed for the Dirac Hamiltonian H. Dividing space into regions I and II separated by surface S, an expression is derived for the expectation value of H which makes explicit reference to a trial function defined in…
Motivated by recent experimental refinements of stellar reaction rates, we establish a non-perturbative Green's function formalism based on the exact solution of the Dyson equation for sub-barrier proton-nucleus resonant scattering. By…
Green function (which can be called the q-analogous of the Hankel function) on the quantum plane E_q^2= E_q(2)/U(1) is constructed.
Computationally inexpensive approximations describing electron-phonon scattering in molecular-scale conductors are derived from the non-equilibrium Green's function method. The accuracy is demonstrated with a first principles calculation on…
We present a many-body $GW$ formalism for quantum subsystems embedded in discrete polarizable environments containing up to several hundred thousand atoms described at a fully ab initio random phase approximation level. Our approach is…