Related papers: Core-scale solute transport model selection using …
A revised and greatly improved version of the 3D continuum radiative transfer code MC3D is presented. It is based on the Monte-Carlo method and solves the radiative transfer problem self-consistently. It is designed for the simulation of…
While the behavior of double stranded DNA at mesoscopic scales is fairly well understood, less is known about its relation to the rich mechanical properties in the base-pair scale, which is crucial, for instance, to understand DNA-protein…
General multivariate distributions are notoriously expensive to sample from, particularly the high-dimensional posterior distributions in PDE-constrained inverse problems. This paper develops a sampler for arbitrary continuous multivariate…
By including elements of the density matrix formalism, the semiclassical ensemble Monte Carlo method for carrier transport is extended to incorporate incoherent tunneling, known to play an important role in quantum cascade lasers (QCLs). In…
The slow microstructural evolution of materials often plays a key role in determining material properties. When the unit steps of the evolution process are slow, direct simulation approaches such as molecular dynamics become prohibitive and…
We review a coarse-graining strategy (multiblob approach) for polymer solutions in which groups of monomers are mapped onto a single atom (a blob) and effective blob-blob interactions are obtained by requiring the coarse-grained model to…
Charge transport is well understood in both highly ordered materials (band conduction) or highly disordered ones (hopping conduction). In moderately disordered materials -- including many organic semiconductors -- the approximations valid…
This paper introduces a novel Monte Carlo (MC) method to simulate the evolution of the low-earth orbit environment, enhancing the MIT Orbital Capacity Analysis Tool (MOCAT). In recent decades, numerous space environment models have been…
Monte Carlo simulations are used to study lattice gases of particles with extended hard cores on a two dimensional square lattice. Exclusions of one and up to five nearest neighbors (NN) are considered. These can be mapped onto hard squares…
Fiber orientation is decisive for the mechanical performance of composite materials. During manufacturing, variations in material and process parameters can influence fiber orientation. We employ multilevel polynomial surrogates to model…
We study nonequilibrium dynamical models with two absorbing states: interacting monomer-dimer models, probabilistic cellular automata models, nonequilibrium kinetic Ising models. These models exhibit a continuous phase transition from an…
On-going measurements of the cosmic radiation (nuclear, electronic, and gamma-ray) are shedding new light on cosmic-ray physics. A comprehensive picture of these data relies on an accurate determination of the transport and source…
Monte Carlo is famous for accepting model extensions and model refinements up to infinite dimension. However, this powerful incremental design is based on a premise which has severely limited its application so far: a state-variable can…
The critical properties of the antiferromagnetic Heisenberg model on the three-dimensional stacked-triangular lattice are studied by means of a large-scale Monte Carlo simulation in order to get insight into the controversial issue of the…
We address the degree to which machine learning can be used to accurately and transferably predict post-Hartree-Fock correlation energies. Refined strategies for feature design and selection are presented, and the molecular-orbital-based…
The vertical drying of a colloidal film containing rod-like particles was studied by means of kinetic Monte Carlo (MC) simulation. The problem was approached using a two-dimensional square lattice and the rods were represented as linear…
In this study, we explore nucleation and the transition state ensemble of the ribosomal protein S6 using a Monte Carlo Go model in conjunction with restraints from experiment. The results are analyzed in the context of extensive…
In recent years, molecular dynamics (MD) simulations have emerged as a pivotal tool for understanding the structure, dynamics, and phase behavior in charged soft matter systems. To explore phenomena across greater length and time scales in…
Algorithms to determine transition probabilities in Monte Carlo simulations are tested using a system of classical particles with effective interactions which reproduce Bose-Einstein statistics. The system is appropriate for testing…
We propose a novel approach to nonequilibrium real-time dynamics of quantum impurities models coupled to biased non-interacting leads, such as those relevant to quantum transport in nanoscale molecular devices. The method is based on a…