Related papers: NESSi: The Non-Equilibrium Systems Simulation pack…
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…
This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…
Spin glasses are notoriously difficult to study both analytically and numerically due to the presence of frustration and metastability. Their highly non-convex landscapes require collective updates to explore efficiently. Currently, most…
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for…
A nonequilibrium Green's functions approach to the collective response of correlated Coulomb systems at finite temperature is presented. It is shown that solving Kadanoff-Baym type equations of motion for the two-time correlation functions…
Biological assemblies such as chromosomes, membranes, and the cytoskeleton are driven out of equilibrium at the nanoscale by enzymatic activity and molecular motors. Similar non-equilibrium dynamics can be realized in synthetic systems,…
The time evolution in quantum many-body systems after external excitations is attracting high interest in many fields. The theoretical modeling of these processes is challenging, and the only rigorous quantum-dynamics approach that can…
We extend the formalism of the thermodynamic two-time Green's functions to nonextensive quantum statistical mechanics. Working in the optimal Lagrangian multipliers representation, the $q$-spectral properties and the methods for a direct…
We present a comprehensive study about the relationship between the way Detailed Balance is broken in non-equilibrium systems and the resulting violations of the Fluctuation-Dissipation Theorem. Starting from stochastic dynamics with both…
We study the nonequilibrium quench dynamics of a mixed Sachdev-Ye-Kitaev model, with competing two bodies random interactions leading to maximally chaotic Non-Fermi Liquid dynamics and a single body term which dominates at low temperatures…
Although coherent manipulation of electronic states can be achieved in quantum dot (QD) devices by harnessing nanofabrication tools, it is often hard to fathom the extent to which these nanoelectronic devices can behave quantum…
In the study of gas dynamics, theoretical modeling and numerical simulation are mostly set up with deterministic settings. Given the coarse-grained modeling in theories of fluids, considerable uncertainties may exist between flow-field…
We describe a parallel linear-scaling computational framework developed to implement arbitrarily large multi-state empirical valence bond (MS-EVB) calculations within CHARMM. Forces are obtained using the Hellman-Feynmann relationship,…
The simulation of out-of-equilibrium dissipative quantum many body systems is a problem of fundamental interest to a number of fields in physics, ranging from condensed matter to cosmology. For unitary systems, tensor network methods have…
A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with…
A method to implement the many-body Green function formalism in the GW approximation for infinite non periodic systems is presented. It is suitable to treat systems of known ``asymptotic'' properties which enter as boundary conditions,…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through a quantum dot…
The nonequilibrium thermodynamics of interacting quantum many-body systems is investigated within the framework of thermal time-dependent density functional theory using a generalized linear-response formulation for the full quantum work…
The thermodynamic approach to non-equilibrium dynamics describes the state of macroscopic systems by means of a collection of intensities or intensive variables. The latter are by definition the differentials of the entropy with respect to…