Related papers: Revisiting recursive methods for Dyson and Keldysh…
Graphene has proven to host outstanding mesoscopic effects involving massless Dirac quasiparticles travelling ballistically resulting in the current flow exhibiting light-like behaviour. A new branch of 2D electronics inspired by the…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
The Non-Equilibrium Green Function (NEGF) method was established in the 1960's through the classic work of Schwinger, Kadanoff, Baym, Keldysh and others using many-body perturbation theory (MBPT) and the diagrammatic theory for…
Time-resolved spectroscopy is a powerful tool for probing electron dynamics in molecules and solids, revealing transient phenomena on sub-femtosecond timescales. The interpretation of experimental results is often enhanced by parallel…
The renormalization group plays an essential role in many areas of physics, both conceptually and as a practical tool to determine the long-distance low-energy properties of many systems on the one hand and on the other hand search for…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
Using the non-equilibrium Keldysh Green's function formalism, we investigate the local, non-equilibrium charge transport in graphene nanoribbons (GNRs). In particular, we demonstrate that the spatial current patterns associated with…
Non-equilibrium Green's function (NEGF) and quantum master equation (QME) are two main classes of approaches for electronic transport. We discuss various Floquet variances of these formalisms for transport properties of a quantum dot driven…
A general solution for vacancy-mediated diffusion in the dilute-vacancy/dilute-solute limit for arbitrary crystal structures is derived from the master equation. A general numerical approach to the vacancy lattice Green function reduces to…
Quantum mechanical calculations for material modelling using Kohn-Sham density functional theory (DFT) involve the solution of a nonlinear eigenvalue problem for $N$ smallest eigenvector-eigenvalue pairs with $N$ proportional to the number…
The Green-function technique, termed the irreducible Green functions (IGF) method, that is a certain reformulation of the equation-of motion method for double-time temperature dependent Green functions is presented. This method was…
The paper considers distributed gradient flow (DGF) for multi-agent nonconvex optimization. DGF is a continuous-time approximation of distributed gradient descent that is often easier to study than its discrete-time counterpart. The paper…
The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses significant computational challenges due to its high…
Self-consistent approaches to superfluid many-fermion systems in 3-dimensions (and subsequent time-dependent approaches) require a large number of diagonalizations of very large dimension hermitian matrices, which results in enormous…
Classical density functional theory (DFT) of fluids is a valuable tool to analyze inhomogeneous fluids. However, few numerical solution algorithms for three-dimensional systems exist. Here we present an efficient numerical scheme for fluids…
In this work we consider Runge-Kutta discontinuous Galerkin methods (RKDG) for the solution of hyperbolic equations enabling high order discretization in space and time. We aim at an efficient implementation of DG for Euler equations on…
Flow and multicomponent reactive transport in saturated/unsaturated porous media are modeled by ensembles of computational particles moving on regular lattices according to specific random walk rules. The occupation number of the lattice…
We apply the Keldysh formalism in order to derive a current formula easy to use for a system with many sites, one of which is interacting. The main technical challenge is to deal with the lesser Green function. It turns out that, in the…
Improving both accuracy and computational performance of numerical tools is a major challenge for seismic imaging and generally requires specialized implementations to make full use of modern parallel architectures. We present a…
We develop an algorithm to solve tridiagonal systems of linear equations, which appear in implicit finite-difference schemes of partial differential equations (PDEs), being the time-dependent Schr\"{o}dinger equation (TDSE) an ideal…