Related papers: A microscopic calculation of fission cross section…
The nonequilibrium dynamics of strongly-correlated fermions in lattice systems have attracted considerable interest in the condensed matter and ultracold atomic-gas communities. While experiments have made remarkable progress in recent…
This work describes a novel simulation approach that combines machine learning and device modelling simulations. The device simulations are based on the quantum mechanical non-equilibrium Greens function (NEGF) approach and the machine…
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…
We present an atomistic quantum transport simulation framework based on the Non-Equilibrium Green's Function (NEGF) formalism to model impact ionization in semiconductor avalanche devices, with direct relevance to near-term quantum…
Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions…
We present a method, based on characterizing efficiency fluctuations, to asses the performance of nanoscale thermoelectric junctions. This method accounts for effects typically arising in small junctions, namely, stochasticity in the…
Theory of non-equilibrium Green's function (NGF) provides a practical framework for studying quantum many-body systems out of equilibrium. Extending the previous mean field approach developed for nuclear systems in one dimension with NGF,…
An efficient implementation of the nonequilibrium Green function (NEGF) method combined with the density functional theory (DFT) using localized pseudo-atomic orbitals (PAOs) is presented for electronic transport calculations of a system…
The Non-Equilibrium Green's Function (NEGF) method combined with ab initio calculations has been widely used to study charge transport in molecular junctions. However, the significant computational demands of high-resolution calculations…
This chapter of "The Oxford Handbook of Nanoscience and Technology: Frontiers and Advances" reviews nonequilibrium Green function (NEGF) approach to modeling spin current generation, transport, and detection in semiconductor nanostructures…
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes…
The $^{235}$U(n,f) reaction cross section was measured relative to neutron-proton elastic scattering for the first time in the energy region from 10 MeV to 440 MeV at the CERN n\_TOF facility, extending the upper limit of the only previous…
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…
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…
We develop a Green's function approach for the nonequilibrium dynamics of multi-level quantum dots coupled to multiple fermionic reservoirs in the presence of a bosonic environment. Our theory is simpler than the Keldysh approach and goes…
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…
We propose an efficient procedure to obtain Green's functions by combining the shifted conjugate orthogonal conjugate gradient (shifted COCG) method with the nonequilibrium Green's function (NEGF) method based on a real-space…
The use of ensemble Monte Carlo (EMC) methods for the simulation of transport in semiconductor devices has become extensive over the past few decades. This method allows for simulation utilizing particles while addressing the full physics…
Computational difficulties aside, nonequilibrium Green's functions appear ideally suited for investigating the dynamics of central nuclear reactions. Many particles actively participate in those reactions. At the two energy extremes for the…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions. We consider a model single-molecule nanojunction in the presence of two kinds of electron-vibron interactions.…