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Inspired by the work in Ref.[1], which considers the additional second-order contributions arising from nonlocal corrections due to two-point correlation functions of tensors of different ranks at distinct spacetime points, we similarly…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…
We have recently proposed a Nonequilibrium Green's Function (NEGF) approach to include Auger decay processes in the ultrafast charge dynamics of photoionized molecules. Within the so called Generalized Kadanoff-Baym Ansatz the fundamental…
Understanding time-resolved quantum transport is crucial for developing next-generation quantum technologies, particularly in nano- and molecular junctions subjected to time-dependent perturbations. Traditional steady-state approaches to…
We present an efficient implemention of a non-equilibrium Green function (NEGF) method for self-consistent calculations of electron transport and forces in nanostructured materials. The electronic structure is described at the level of…
We present a family of algorithms for the numerical approximation of the Schr\"odinger equation with potential concentrated at a finite set of points. Our methods belong to the so-called fast and oblivious convolution quadrature algorithms.…
We present a real-space computational method called treecode-accelerated Green Iteration (TAGI) for all-electron Kohn-Sham Density Functional Theory. TAGI is based on a reformulation of the Kohn-Sham equations in which the eigenvalue…
We present a general representation for solving problems in many-body perturbation theory. By projecting the single-particle Green's function to an auxiliary space we show how one can convert an arbitrary Feynman graph to a universal kernel…
The non-equilibrium Green's function gives access to one-body observables for quantum systems. Of particular interest are quantities such as density, currents, and absorption spectra which are important for interpreting experimental results…
We present a massively parallel algorithm for calculating the self-energy in self-consistent finite temperature perturbation theory for lattice models. The algorithm uses analytic functions with appropriate asymptotic high frequency…
We present a self-consistent approach for computing the correlated quasiparticle spectrum of charged excitations in iterative $\mathcal{O}[N^5]$ computational time. This is based on the auxiliary second-order Green's function approach [O.…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…
Computing the numerical solution of the Kadanoff-Baym equations, a set of nonlinear integral differential equations satisfied by two-time Green's functions derived from many-body perturbation theory for a quantum many-body system away from…
The algorithm to calculate the generating function for the number of ``skeleton'' diagrams for the irreducible self-energy and vertex parts is derived for the problems with Gaussian random fields. We find an exact recurrence relation…
We show that Green function methods can be straightforwardly applied to nonlinear equations appearing as the leading order of a short time expansion. Higher order corrections can be then computed giving a satisfactory agreement with…
In this work, the theory of second gradient electrodynamics, which is an important example of generalized electrodynamics, is proposed and investigated. Second gradient electrodynamics is a gradient field theory with up to second-order…
Many-body calculations at the two-particle level require a compact representation of two-particle Green's functions. In this paper, we introduce a sparse sampling scheme in the Matsubara frequency domain as well as a tensor network…
We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…
High-order derivatives of Green's functions are a key ingredient in Taylor-based fast multipole methods, Barnes-Hut $n$-body algorithms, and quadrature by expansion (QBX). In these settings, derivatives underpin either the formation,…
We have developed a method based on the embedded Kadanoff-Baym equations to study the time evolution of open and inhomogeneous systems. The equation of motion for the Green's function on the Keldysh contour is solved using different…