Related papers: Efficient simulation of multidimensional phonon tr…
The Direct Simulation Monte Carlo method is applied to solve the Boltzmann equation in the steady planar Couette flow for Maxwell molecules and hard spheres. Nonequilibrium boundary conditions based on the solution of the…
We generalize a simple Monte Carlo (MC) model for dilute gases to consider the transport behavior of positrons and electrons in Percus-Yevick model liquids under highly non-equilibrium conditions, accounting rigorously for coherent…
The phonon Boltzmann transport equation (BTE) is a powerful tool for studying non-diffusive thermal transport. Here, we develop a new universal variational approach to solving the BTE that enables extraction of phonon mean free path (MFP)…
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Carlo (HMC) algorithm to simulate the full quantum dynamics of…
Comprehensive understanding of thermal transport in nanostructured materials needs large scale simulations bridging length scales dictated by different physics related to the wave versus particle nature of phonons. Yet, available…
We show that the local temperature dependence of thermalized electron and phonon populations along metallic carbon nanotubes is the main reason behind this non-linear transport characteristics in the high bias regime. Our model that…
The direct simulation of the dynamics of second sound in graphitic materials remains a challenging task due to lack of methodology for solving the phonon Boltzmann equation in such a stiff hydrodynamic regime. In this work, we aim to tackle…
This paper describes a new Monte Carlo method based on a novel stochastic potential switching algorithm. This algorithm enables the equilibrium properties of a system with potential $V$ to be computed using a Monte Carlo simulation for a…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
Neutrino-matter interactions play an important role in the post-merger evolution of neutron star-neutron star and black hole-neutron star mergers. Most notably, they determine the properties of the bright optical/infrared transients…
We have combined the Boltzmann transport equation with an {\it ab initio} approach to compute the thermoelectric coefficients of semiconductors. Electron-phonon, ionized impurity, and electron-plasmon scattering rates have been taken into…
Nanostructured materials exhibit low thermal conductivity because of the additional scattering due to phonon-boundary interactions. As these interactions are highly sensitive to the mean free path (MFP) of a given phonon mode, MFP…
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…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…
Models and methods that are able to accurately and efficiently predict the flows of low-speed rarefied gases are in high demand, due to the increasing ability to manufacture devices at micro and nano scales. One such model and method is a…
In a previous paper (Paper I) we developed a technique for exactly solving the linearized Boltzmann equation for the electrical and thermal transport coefficients in metals in the low-temperature limit. Here we adapt this technique to…
The Feynman path-integral variational approach to the polaron problem\cite{Feynman1955}, along with the associated FHIP linear-response mobility theory\cite{Feynman1962}, provides a computationally amenable method to predict the…
Numerical prediction of multiscale heat transfer is a challenging problem due to the wide range of time and length scales involved. In this work a discrete unified gas kinetic scheme (DUGKS) is developed for heat transfer in materials with…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…
We present a population control method with sampling and regulation steps for Monte Carlo particles involved in the numerical simulation of a transport equation. We recall in the first section the difficulties related to the variance…