Related papers: Benchmarking Nonequilibrium Green's Functions agai…
Due to the strongly nonlocal nature of $f_{xc}({\bf r},{\bf r}',\omega)$ the {\em scalar} exchange and correlation (xc) kernel of the time-dependent density-functional theory (TDDFT), the formula for Q the friction coefficient of an…
Dynamic equations for quantum fields far from equilibrium are derived by use of functional renormalisation group techniques. The obtained equations are non-perturbative and lead substantially beyond mean-field and quantum Boltzmann type…
The simulation of quantum transport in nanodevices requires the solution of the Dyson and Keldysh equations, a task dominated by the inversion of massive, block-tridiagonal matrices. While the Recursive Green's Function (RGF) method has…
Correlated quantum many-particle systems out of equilibrium are of high interest in many fields, including correlated solids, ultracold atoms or dense plasmas. Accurate theoretical description of these systems is challenging both,…
The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…
Re-studying the non-fermi liquid one-particle Green function (NFLGF) we have extended the work of A. Balatsky (Phil. Mag. Lett. 68, 251 (1993)) and L. Yin and S. Chakravarty (Int. J. Mod. Phys. B 10, 805 (1996)), among others. We used the…
Kohn-Sham density functional theory (DFT) is nowadays widely used for electronic structure theory simulations, and the accuracy and efficiency of DFT rely on approximations of the exchange-correlation functional. By inclusion of the kinetic…
Ehrenfest urns with interaction that are connected in a ring is considered as a paradigm model for non-equilibrium thermodynamics and is shown to exhibit two distinct non-equilibrium steady states (NESS) of uniform and non-uniform particle…
Quantization of electrodynamics in curved space-time in the Lorenz gauge and with arbitrary gauge parameter makes it necessary to study Green functions of non-minimal operators with variable coefficients. Starting from the integral…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
We present a solution for the nonequilibrium dynamics of an interacting disordered system. The approach adapts the combination of the equilibrium dynamical mean field theory (DMFT) and the equilibrium coherent potential approximation (CPA)…
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…
In this contribution, we discuss the finite-element discrete variable representation (FE-DVR) of the nonequilibrium Green's function and its implications on the description of strongly inhomogeneous quantum systems. In detail, we show that…
Molecules in molecular junctions are subject to current-induced forces that can break chemical bonds, induce reactions, destabilize molecular geometry, and halt the operation of the junction. Theories behind current-driven molecular…
For orbital-free {\it ab initio} molecular dynamics, especially on systems in extreme thermodynamic conditions, we provide the first pseudo-potential-adapted generalized gradient approximation (GGA) functional for the non-interacting free…
In this paper, we extend the method of Kadanoff-Baym equations for open quantum systems to arbitrary kinds of systems and heat baths, either fermionic or bosonic. This includes three spacial dimensions and different potentials for the…
We study a two-dimensional fermionic QFT used to model 1D strongly correlated electrons in the presence of a time-dependent impurity that drives the system out of equilibrium. In contrast to previous investigations, we consider a dynamic…
We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…
The non-equilibrium Green's function formalism for infinitely extended reservoirs coupled to a finite system can be derived by solving the equations of motion for a tight-binding Hamiltonian. While this approach gives the correct density…
Non-equilibrium Green's functions provide an efficient way to describe the evolution of the energy-momentum tensor during the early time pre-equilibrium stage of high-energy heavy ion collisions. Besides their practical relevance they also…