Related papers: Dynamic Mode Decomposition for Extrapolating Non-e…
Strongly correlated systems of fermions have an interesting phase diagram arising from the Hubbard gap. Excitation across the gap leads to the formation of doubly occupied lattice sites (doublons). This state offers interesting electronic…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
We present a generalized dynamical mean-field approach for the nonequilibrium physics of a strongly correlated system in the presence of a time-dependent external field. The Keldysh Green's function formalism is used to study the…
Non-equilibrium Greens function techniques (NEGF) combined with Density Functional Theory (DFT) calculations have become a standard tool for the description of electron transport through single molecule nano-junctions in the coherent…
The energy gap of correlated Hubbard clusters is well studied for one-dimensional systems using analytical methods and density-matrix-renormalization-group (DMRG) simulations. Beyond 1D, however, exact results are available only for small…
We present a new approach to calculating time eigenvalues of the neutron transport operator (also known as $\alpha$ eigenvalues) by extending the dynamic mode decomposition (DMD) to allow for non-uniform time steps. The new method, called…
Real-time nonequilibrium Green functions (NEGF) have been very successful to simulate the dynamics of correlated many-particle systems far from equilibrium. However, NEGF simulations are computationally expensive since the effort scales…
A novel method to compute time eigenvalues of neutron transport problems is presented based on solutions to the time dependent transport equation. Using these solutions we use the dynamic mode decomposition (DMD) to form an approximate…
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 develop numerical methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta…
We introduce the Rigged Dynamic Mode Decomposition (Rigged DMD) algorithm, which computes generalized eigenfunction decompositions of Koopman operators. By considering the evolution of observables, Koopman operators transform complex…
We explore the non-equilibrium dynamics of a one-dimensional Fermi-Hubbard system as a sensitive testbed for the capabilities of the time-dependent two-particle reduced density matrix (TD2RDM) theory to accurately describe time-dependent…
We present a systematic comparison of the real-time Dyson expansion (RTDE) with established non-equilibrium Green's function approaches for simulating driven, interacting quantum systems. Focusing on density matrix dynamics,…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
In this work, the low rank approximation concept is extended to the non-equilibrium Green's function (NEGF) method to achieve a very efficient approximated algorithm for coherent and incoherent electron transport. This new method is applied…
The generalized Kadanoff-Baym ansatz (GKBA) is an approximation to the Kadanoff-Baym equations (KBE), that neglects certain memory effects that contribute to the Green's function at non-equal times. Here we present arguments and numerical…
Contact interfaces with dry friction are frequently used in turbomachinery. Dry friction damping produced by the sliding surfaces of these interfaces reduces the amplitude of bladed-disk vibration. The relative displacements at these…
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…
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…
This work reports the study of the spectral properties of an open interacting system by solving the Generalized Kadanoff-Baym Ansatz (GKBA) master equation for the single-particle density matrix, namely the time-diagonal lesser Green…