Related papers: Tree-Structured Grid Model of Line and Polarizatio…
Computer simulation with Monte Carlo is an important tool to investigate the function and equilibrium properties of many systems with biological and soft matter materials solvable in solvents. The appropriate treatment of long-range…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…
We present a novel computational implementation of strong segregation theory, developed specifically for calculations of phase separated ABC star terpolymers. The method allows calculation of free energies of common two-dimensional…
In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures in such systems is highly challenging due to the…
We model electrical conductivity in metastable amorphous $Ge_{2}Sb_{2}Te_{5}$ using independent contributions from temperature and electric field to simulate phase change memory devices and Ovonic threshold switches. 3D, 2D-rotational, and…
The structure of a polystyrene matrix filled with tightly cross-linked polystyrene nanoparticles, forming an athermal nanocomposite system, is investigated by means of a Monte Carlo sampling formalism. The polymer chains are represented as…
Solving the continuum radiative transfer equation in high opacity media requires sophisticated numerical tools. In order to test the reliability of such tools, we present a benchmark of radiative transfer codes in a 2D disc configuration.…
In this article we construct a maximal set of kernels for a multi-parameter linear scale-space that allow us to construct trees for classification and recognition of one-dimensional continuous signals similar the Gaussian linear scale-space…
Dynamic trees are mixtures of tree structured belief networks. They solve some of the problems of fixed tree networks at the cost of making exact inference intractable. For this reason approximate methods such as sampling or mean field…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
We propose a Multi-Cell Monte Carlo algorithm, or (MC)^2, for predicting stable phases in chemically complex crystalline systems. Free atomic transfer among cells is achieved via the application of the lever rule, where an assigned molar…
The 5th generation (5G) new radio (NR) access technology and the beyond-5G future wireless communication require extremely high data rate and spectrum efficiency. Energy-efficient transmission/reception schemes are also regarded as an…
Phase field methods have been widely used to study phase transitions and polarization switching in ferroelectric thin films. In this paper, we develop an efficient numerical scheme for the variational phase field model based on variational…
We derive an analytical expression for a novel large-scale structure observable: the line correlation function. The line correlation function, which is constructed from the three-point correlation function of the phase of the density field,…
A crucial ingredient for numerically solving the 3D radiative transfer problem is the choice of the grid that discretizes the transfer medium. Many modern radiative transfer codes, whether using Monte Carlo or ray tracing techniques, are…
Multiple light scattering is widely used to characterize dense colloidal systems as well as in deep tissue imaging; experiments are often interpreted via a theory of diffusion of the light intensity within a sample, neglecting the vector…
Topologically constrained genome-like polymers often double-fold into tree-like configurations, which can be modelled on the level of folded (ring) polymers or on the level of the underlying random trees. For both descriptions, we have…
We developed an implicit Particle-in-cell/Monte Carlo model in two-dimensional and axisymmetric geometry for the simulations of the radio-frequency discharges, by introducing several numerical schemes which include variable weights,…
Future telescopes will characterize rocky exoplanets in reflected light, revealing their albedo, which depends on surface, cloud, and atmospheric properties. Identifying these features is crucial for assessing habitability. We present…
We develop a formalism to describe the equilibrium distributions for segments of confined branched networks consisting of stiff filaments. This is applicable to certain situations of cytoskeleton in cells, such as for example actin…