Search results for "physics.comp-ph"
showing 10 items of 115 documents
Multiscale modelling of structure formation of C$_{60}$ on insulating CaF$_2$ substrates
2021
Morphologies of adsorbed molecular films are of interest in a wide range of applications. To study the epitaxial growth of these systems in computer simulations requires access to long time and length scales, and one typically resorts to kinetic Monte Carlo (KMC) simulations. However, KMC simulations require as input transition rates and their dependence on external parameters (such as temperature). Experimental data allow only limited and indirect access to these rates, and models are often oversimplified. Here, we follow a bottom-up approach and aim at systematically constructing all relevant rates for an example system that has shown interesting properties in experiments, buckminsterfull…
Semi-quantum approach to molecular dynamics simulation of thermal properties of low-dimensional nanostructures
2011
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum statistics are introduced through random Langevin-like forces with a specific power spectral density (the color noise). The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of thermal properties and heat transport in different low-dimensional nanostructures. We describe the determination of temperature in quantum lattice sy…
Inexpensive discrete atomistic model technique for studying excitations on infinite disordered media: the case of orientational glass ArN$_2$
2014
Excitations of disordered systems such as glasses are of fundamental and practical interest but computationally very expensive to solve. Here we introduce a technique for modeling these excitations in an infinite disordered medium with a reasonable computational cost. The technique relies on a discrete atomic model to simulate the low-energy behavior of an atomic lattice with molecular impurities. The interaction between different atoms is approximated using a spring like interaction based on the Lennard Jones potential but can be easily adapted to other potentials. The technique allows to solve a statistically representative number of samples with a minimum of computational expense, and us…
On the Sign Problem of the Fermionic Shadow Wave Function
2014
We present a whole series of novel methods to alleviate the sign problem of the Fermionic Shadow Wave Function in the context of Variational Monte Carlo. The effectiveness of our new techniques is demonstrated on the example of liquid 3He. We found that although the variance is substantially reduced, the gain in efficiency is restricted by the increased computational cost. Yet, this development not only extends the scope of the Fermionic Shadow Wave Function, but also facilitates highly accurate Quantum Monte Carlo simulations previously thought not feasible.
Dynamic tuning of the director field in liquid crystal shells using block copolymers
2020
When a nematic liquid crystal (LC) is confined on a self-closing spherical shell, topological constraints arise with intriguing consequences that depend critically on how the LC is aligned in the shell. We demonstrate reversible dynamic tuning of the alignment, and thereby the topology, of nematic LC shells stabilized by the nonionic amphiphilic block copolymer Pluronic F127. Deep in the nematic phase, the director is tangential to the interface, but upon approaching the temperature TNI of the nematic-isotropic transition, the director realigns to normal. We link this to a delicate interplay between an interfacial tension that is nearly independent of director orientation, and the configura…
Efficient simulation of the random-cluster model
2013
The simulation of spin models close to critical points of continuous phase transitions is heavily impeded by the occurrence of critical slowing down. A number of cluster algorithms, usually based on the Fortuin-Kasteleyn representation of the Potts model, and suitable generalizations for continuous-spin models have been used to increase simulation efficiency. The first algorithm making use of this representation, suggested by Sweeny in 1983, has not found widespread adoption due to problems in its implementation. However, it has been recently shown that it is indeed more efficient in reducing critical slowing down than the more well-known algorithm due to Swendsen and Wang. Here, we present…
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems.
2015
This Open Access Article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Nonlinear PCA for Spatio-Temporal Analysis of Earth Observation Data
2020
Remote sensing observations, products, and simulations are fundamental sources of information to monitor our planet and its climate variability. Uncovering the main modes of spatial and temporal variability in Earth data is essential to analyze and understand the underlying physical dynamics and processes driving the Earth System. Dimensionality reduction methods can work with spatio-temporal data sets and decompose the information efficiently. Principal component analysis (PCA), also known as empirical orthogonal functions (EOFs) in geophysics, has been traditionally used to analyze climatic data. However, when nonlinear feature relations are present, PCA/EOF fails. In this article, we pro…
Near-field properties of plasmonic nanostructures with high aspect ratio
2014
International audience; Using the Green's dyad technique based on cuboidal meshing, we compute the electromagnetic field scattered by metal nanorods with high aspect ratio. We investigate the effect of the meshing shape on the numerical simulations. We observe that discretizing the object with cells with aspect ratios similar to the object's aspect ratio improves the computations, without degrading the convergency. We also compare our numerical simulations to finite element method and discuss further possible improvements.
Emulation as an Accurate Alternative to Interpolation in Sampling Radiative Transfer Codes
2018
Computationally expensive radiative transfer models (RTMs) are widely used to realistically reproduce the light interaction with the earth surface and atmosphere. Because these models take long processing time, the common practice is to first generate a sparse look-up table (LUT) and then make use of interpolation methods to sample the multidimensional LUT input variable space. However, the question arise whether common interpolation methodsperform most accurate. As an alternative to interpolation, this paper proposes to use emulation, i.e., approximating the RTM output by means of the statistical learning. Two experiments were conducted to assess the accuracy in delivering spectral outputs…