Related papers: A Monte Carlo simulation of ion transport at finit…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
Steady simple shear flow of a low-density binary mixture of inelastic smooth hard spheres is studied in the context of the Boltzmann equation. This equation is solved by using two different and complementary approaches: a Sonine polynomial…
Spin transport and spin dynamics after femtosecond laser pulse irradiation of iron (Fe) are studied using a kinetic Monte Carlo model. This model simulates spin dependent dynamics by taking into account two interaction processes during…
Based on accurate representation of the He+-He angular differential scattering cross sections consisting of both elastic and charge exchange collisions, we performed detailed numerical simulations of the ion velocity distribution functions…
Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field…
This work explores the capability of simulating complex fluid flows by directly solving the Boltzmann equation. Due to the high-dimensionality of the governing equation, the substantial computational cost of solving the Boltzmann equation…
Comptonization is the process in which photon spectrum changes due to multiple Compton scatterings in the electronic plasma. It plays an important role in the spectral formation of astrophysical X-ray and gamma-ray sources. There are…
Molten salts are important in a number of energy applications, but the fundamental mechanisms operating in ionic liquids are poorly understood, particularly at higher temperatures. This is despite their candidacy for deployment in solar…
We explore the application of Monte Carlo transport methods to solving coupled radiation-hydrodynamics problems. We use a time-dependent, frequency-dependent, 3-dimensional radiation transport code, that is special relativistic and includes…
An improved real-time quantum Monte Carlo procedure is presented and applied to describe the electronic transfer dynamics along molecular chains. The model consists of discrete electronic sites coupled to a thermal environment which is…
In this paper, we present a splitting algorithm to solve multicomponent transport models. These models are related to plasma simulations, in which we consider the local thermodynamic equilibrium and weakly ionised plasma-mixture models that…
We have developed Monte Carlo wave function simulation schemes to study cold collisions between magnesium atoms in a strong red-detuned laser field. In order to address the strong-field problem, we extend the Monte Carlo wave function…
The influence and validity of wall boundary conditions for non-equilibrium fluid flows described by the Boltzmann equation remains an open problem. The substantial computational cost of directly solving the Boltzmann equation has limited…
We present a kinetic description of Bose-Einstein condensation for particle systems being out of thermal equilibrium, which may happen for gluons produced in the early stage of ultra-relativistic heavy-ion collisions. The dynamics of bosons…
By performing an ensemble of molecular dynamics simulations, the model-dependent ionisation state is computed for strongly interacting systems self-consistently. This is accomplished through a free energy minimisation framework based on the…
The linear Boltzmann equation describes the macroscopic transport of a gas of non-interacting point particles in low-density matter. It has wide-ranging applications, including neutron transport, radiative transfer, semiconductors and ocean…
This Dissertation presents results of a thorough study of ultracold bosonic and fermionic gases in three-dimensional and quasi-one-dimensional systems. Although the analyses are carried out within various theoretical frameworks…
To account for the interference effects of the Coulomb and exchange interactions of electrons a new path integral representation of the density matrix has been developed in the canonical ensemble at finite temperatures. The developed…
We derive, by introducing restrictions to the lesser self energy, a Monte Carlo scheme that solves the NEGF equations for electron transport. In doing so we formally prove that the Monte Carlo estimator has an expectation value equal to the…