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Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
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…
Nonequilibrium Green's functions provide a powerful framework for studying quantum many-body dynamics including the laser-induced dynamics in solids. The Non-Equilibrium Systems Simulation package (NESSi) offers an efficient platform for…
For the particle detectors based on noble gases or liquids, it is essential to understand the transport dynamic and the properties of the electrons. We report the development of a tool for electron transport in noble gases He, Ne, Ar, Kr,…
Atomistic quantum transport simulation of realistically large devices is computationally very demanding. The widely used mode space (MS) approach can significantly reduce the numerical cost but good MS basis is usually very hard to obtain…
Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric…
We discuss the calculation of the carrier mobility in silicon films within the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a new method for the extraction of the carrier mobility that is free from contact…
A new diagrammatic quantum Monte Carlo approach is proposed to deal with the imaginary time propagator involving both dynamic disorder (i.e., electron-phonon interactions) and static disorder of local or nonlocal nature in a unified and…
Monte Carlo methods play a central role in particle physics, where they are indispensable for simulating scattering processes, modeling detector responses, and performing multi-dimensional integrals. However, traditional Monte Carlo methods…
The tensor network algorithm, a family of prevalent numerical methods for quantum many-body problems, aptly captures the entanglement properties intrinsic to quantum systems, enabling precise representation of quantum states. However, its…
Linear kinetic Monte Carlo particle transport models are frequently employed in fusion plasma simulations to quantify atomic and surface effects on the main plasma flow dynamics. Separate codes are used for transport of neutral particles…
In this work, we investigate the transport phenomena in compound semiconductor material based buried channel Quantum Well MOSFET with a view to developing a simple and effective model for the device current. Device simulation has been…
Nonequilibrium 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 nanojunctions in the coherent…
During the past years several variance reduction techniques for Monte Carlo electron transport have been developed in order to reduce the electron computation time transport for absorbed dose distribution. We have implemented the Macro…
Designing nanoscale electronic devices such as the currently manufactured nanoribbon field-effect transistors (NRFETs) requires advanced modeling tools capturing all relevant quantum mechanical effects. State-of-the-art approaches combine…
We investigate the aspects of the electron transport in the zigzag graphene nanoribbons (ZGNRs) using the non-equilibrium Green's function (NEGF) formalism. The latter is an esoteric tool in mesoscopic physics and using this tool the…
Path integral Monte Carlo (PIMC) simulations are used to calculate the momentum distribution of the homogeneous electron gas at finite temperature. This is done by calculating the off-diagonal elements of the real-space density matrix,…
Electron transfer processes at molecule-semiconductor interfaces involve a complex mixture of thermionic, tunneling and hopping events. Traditionally these processes have been modeled in a piece-meal fashion, relying on phenomenological…
We study the current and shot noise in a linear array of metallic nanoparticles taking explicitly into consideration their discrete electronic spectra. Phonon assisted tunneling and dissipative effects on single nanoparticles are…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…