Related papers: Efficient simulation of multidimensional phonon tr…
Cross-plane heat transport in thin films with thickness comparable to the phonon mean free paths is of both fundamental and practical interest. However, physical insight is difficult to obtain for the cross-plane geometry due to the…
A phonon and charge transport simulation based on the Geant4 Monte Carlo toolkit is presented. The transport code is capable of propagating acoustic phonons, electrons and holes in cryogenic crystals. Anisotropic phonon propagation, oblique…
Dynamic Monte Carlo simulations are used to study coupled transport (co-transport) through sub-nanometer-diameter pores. In this classic Hodgkin-Keynes mechanism, an ion species uses the large flux of an abundant ion species to move against…
The claim that Monte Carlo is the most accurate method is a case of misattributed credit. This claim is based on experience with advanced systems MCNPX, Geant4 and EGS. These systems achieve remarkable performance because they use most…
A new Monte Carlo algorithm for calculating polaron effective mass is proposed. It is based on the path-integral representation of a partial partition function with fixed total quasi-momentum. Phonon degrees of freedom are integrated out…
Efficient manipulation of energy at the nanoscale is crucial for advancements in modern computing, energy harvesting, and thermal management. Specifically, controlling quasiparticle currents is critical to these ongoing technological…
This research addresses the numerical simulation of the Boltzmann transport equation for semiconductor devices by proposing a multidimensional self-adaptive numerical simulation framework. This framework is applied to two important…
A simple Monte Carlo procedure is described for simulating the multiple scattering and absorption of electrons with the incident energy in the range 1-50 keV moving through a slab of uniformly distributed material of given atomic number,…
Coherent thermal transport in nanopatterned structures is a topic of considerable interest, but whether it occurs in certain structures remains unclear due to poor understanding of which phonons conduct heat. Here, we perform the first…
We prove that a diagrammatic evaluation of the Kubo formula for the electronic transport conductivity due the exchange of bosonic excitations, in the usual conserving ladder approximation, yields a result consistent with the Boltzmann…
In this book chapter we provide the definition of "Simulating Nanoscale Heat Transport", broadly regarded as modeling heat conduction beyond Fourier's law. We primarely focus on incoherent transport, which is dominated by scattering between…
Thermal transport in the Si/SiO$_2$ multishell nanotubes is investigated theoretically. The phonon energy spectra are obtained using the atomistic Lattice Dynamics approach. Thermal conductivity is calculated using the Boltzmann transport…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
The Direct Simulation Monte Carlo (DSMC) method is widely employed for simulating rarefied nonequilibrium gas flows. With advances in aerospace engineering and micro/nano-scale technologies, gas flows exhibit the coexistence of rarefied and…
Deviations from diffusive heat transport in high thermal conductivity crystalline insulators are generally understood within the framework of the phonon Boltzmann Transport Equation. However, for low thermal conductivity materials with…
In the framework of a multiscale modeling approach, we present a systematic study of a bipolar rectifying nanopore using a continuum and a particle simulation method. The common ground in the two methods is the application of the…
In this work, the effect of electron-phonon (e-ph) coupling on both electron and phonon transport of metals is investigated via first principles calculations. A Monte-Carlo (MC) approach for solving the coupled electron-phonon Boltzmann…
We derive an efficient method for the insertion of structured particles in grand canonical Monte Carlo simulations of adsorption in very confining geometries. We extend this method to path integral simulations and use it to calculate the…
Tuning thermal transport in nanostructured materials is a powerful approach to develop high-efficiency thermoelectric materials. Using a recently developed approach based on the phonon mean free path dependent Boltzmann transport equation,…
In this work, a new theoretical approach to study the non-equilibrium transport properties of nanoscale systems coupled to metallic electrodes with strong electron-phonon interactions is presented. The proposed approach consists in a…