Related papers: Vegas: Software package for the atomistic simulati…
Molecular dynamics simulations are a central computational methodology in materials design for relating atomic composition to mechanical properties. However, simulating materials with atomic-level resolution on a macroscopic scale is…
In this work we present an efficient implementation of Canonical Monte Carlo simulation for Coulomb many body systems on graphics processing units (GPU). Our method takes advantage of the GPU Single Instruction, Multiple Data (SIMD)…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
In the framework of detector development, Monte Carlo simulations play a key role in the evaluation of the expected performance and the full understanding of the behavior in beam conditions. In particular, a software which simulates the…
MicroMagnetic.jl is an open-source Julia package for micromagnetic and atomistic simulations. Using the features of the Julia programming language, MicroMagnetic.jl supports CPU and various GPU platforms, including NVIDIA, AMD, Intel, and…
Molecular dynamics with the stochastic process provides a convenient way to compute structural and thermodynamic properties of chemical, biological, and materials systems. It is demonstrated that the virtual dynamics case that we proposed…
Monte Carlo algorithms are frequently used in atomistic simulations, including for computation of magnetic parameter temperature dependences in multiscale simulations. Even though parallelization strategies for Monte Carlo simulations of…
Improved algorithms for computing (partial and full) exterior algebraic shifts of hypergraphs and simplicial complexes are presented. The main benefit is in positive characteristic. Experiments with an implementation in OSCAR with various…
Coulomb and log-gases are exchangeable singular Boltzmann-Gibbs measures appearing in mathematical physics at many places, in particular in random matrix theory. We explore experimentally an efficient numerical method for simulating such…
Atomistic simulations of thermodynamic properties of magnetic materials rely on an accurate modelling of magnetic interactions and an efficient sampling of the high-dimensional spin space. Recent years have seen significant progress with a…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
In this paper, we generalize the idea in our previous work for the Vlasov-Amp\`{e}re (VA) system \cite{cheng_va} and develop energy-conserving discontinuous Galerkin (DG) methods for the Vlasov-Maxwell (VM) system. The VM system is a…
We study some aspects of a Monte Carlo method invented by Maggs and Rossetto for simulating systems of charged particles. It has the feature that the discretized electric field is updated locally when charges move. Results of simulations of…
Identifying the active factors that have significant impacts on the output of the complex system is an important but challenging variable selection problem in computer experiments. In this paper, a Bayesian hierarchical Gaussian process…
We present Vinamax, a simulation tool for nanoparticles that aims at simulating magnetization dynamics on very large timescales. To this end, each in dividual nanoparticle is approximated by a macrospin. Vinamax numerically solves the…
We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the…
The IMAGINE Consortium aims to bring modeling of the magnetic field of the Milky Way to a next level, by using Bayesian inference. IMAGINE includes an open-source modular software pipeline that optimizes parameters in a user-defined…
The task of multi-dimensional numerical integration is frequently encountered in physics and other scientific fields, e.g., in modeling the effects of systematic uncertainties in physical systems and in Bayesian parameter estimation.…
Monte Carlo simulations are widely employed to measure the physical properties of glass-forming liquids in thermal equilibrium. Combined with local Monte Carlo moves, the Metropolis algorithm can also be used to simulate the relaxation…
In this paper, we describe our approach to develop a simulation software application for the fully kinetic Vlasov equation which will be used to explore physics beyond the gyrokinetic model. Simulating the fully kinetic Vlasov equation…