Search results for "physics.comp-ph"
showing 10 items of 115 documents
LeptonInjector and LeptonWeighter: A neutrino event generator and weighter for neutrino observatories
2021
We present a high-energy neutrino event generator, called LeptonInjector, alongside an event weighter, called LeptonWeighter. Both are designed for large-volume Cherenkov neutrino telescopes such as IceCube. The neutrino event generator allows for quick and flexible simulation of neutrino events within and around the detector volume, and implements the leading Standard Model neutrino interaction processes relevant for neutrino observatories: neutrino-nucleon deep-inelastic scattering and neutrino-electron annihilation. In this paper, we discuss the event generation algorithm, the weighting algorithm, and the main functions of the publicly available code, with examples.
Unsupervised Anomaly and Change Detection With Multivariate Gaussianization
2022
Anomaly detection (AD) is a field of intense research in remote sensing (RS) image processing. Identifying low probability events in RS images is a challenging problem given the high dimensionality of the data, especially when no (or little) information about the anomaly is available a priori. While a plenty of methods are available, the vast majority of them do not scale well to large datasets and require the choice of some (very often critical) hyperparameters. Therefore, unsupervised and computationally efficient detection methods become strictly necessary, especially now with the data deluge problem. In this article, we propose an unsupervised method for detecting anomalies and changes …
Structure and Dynamics of the Quasi-Liquid Layer at the Surface of Ice from Molecular Simulations
2018
We characterized the structural and dynamical properties of the quasi-liquid layer (QLL) at the surface of ice by molecular dynamics simulations with a thermodynamically consistent water model. Our simulations show that for three low-index ice surfaces only the outermost molecular layer presents short-range and mid-range disorder and is diffusive. The onset temperature for normal diffusion is much higher than the glass temperature of supercooled water, although the diffusivity of the QLL is higher than that of bulk water at the corresponding temperature. The underlying subsurface layers impose an ordered template, which produces a regular patterning of the ice/water interface at any tempera…
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…
Wannier90 as a community code: new features and applications
2019
Wannier90 is an open-source computer program for calculating maximally-localised Wannier functions (MLWFs) from a set of Bloch states. It is interfaced to many widely used electronic-structure codes thanks to its independence from the basis sets representing these Bloch states. In the past few years the development of Wannier90 has transitioned to a community-driven model; this has resulted in a number of new developments that have been recently released in Wannier90 v3.0. In this article we describe these new functionalities, that include the implementation of new features for wannierisation and disentanglement (symmetry-adapted Wannier functions, selectively-localised Wannier functions, s…
Non-equilibrium Markov state modeling of periodically driven biomolecules
2019
Molecular dynamics simulations allow to study the structure and dynamics of single biomolecules in microscopic detail. However, many processes occur on time scales beyond the reach of fully atomistic simulations and require coarse-grained multiscale models. While systematic approaches to construct such models have become available, these typically rely on microscopic dynamics that obey detailed balance. In vivo, however, biomolecules are constantly driven away from equilibrium in order to perform specific functions and thus break detailed balance. Here we introduce a method to construct Markov state models for systems that are driven through periodically changing one (or several) external p…
A numerical method for imaging of biological microstructures by VHF waves
2013
Imaging techniques give a fundamental support to medical diagnostics during the pathology discovery as well as for the characterization of biological structures. The imaging methods involve electromagnetic waves in a frequency range that spans from some Hz to GHz and over. Most of these methods involve scanning of wide human body areas even if only small areas need to be analyzed. In this paper, a numerical method to evaluate the shape of micro-structures for application in the medical field, with a very low invasiveness for the human body, is proposed. A flexible thin-wire antenna radiates the VHF waves and then, by measuring the spatial magnetic field distribution it is possible to recons…
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…
Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors
2020
We calculate the time evolution of the transient reflection signal in an MoS$_2$ monolayer on a SiO$_2$/Si substrate using first-principles out-of-equilibrium real-time methods. Our simulations provide a simple and intuitive physical picture for the delayed, yet ultrafast, evolution of the signal whose rise time depends on the excess energy of the pump laser: at laser energies above the A- and B-exciton, the pump pulse excites electrons and holes far away from the K valleys in the first Brillouin zone. Electron-phonon and hole-phonon scattering lead to a gradual relaxation of the carriers towards small $\textit{Active Excitonic Regions}$ around K, enhancing the dielectric screening. The acc…
Optimal calculation of the pair correlation function for an orthorhombic system
2012
We present a new computational method to calculate arbitrary pair correlation functions of an orthorombic system in the most efficient way. The algorithm is demonstrated by the calculation of the radial distribution function of shock compressed liquid hydrogen.