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Monte-Carlo simulation of physical processes is an important tool for detector development as it allows to predict signal pulse amplitude and timing, time resolution, efficiency ... Yet despite the fact they are very common, full…
A grand canonical Monte Carlo (MC) algorithm is presented for studying the lattice gas model (LGM) of multiple protein sequence alignment, which coherently combines long-range interactions and variable-length insertions. MC simulations are…
We present an algorithm for the simulation of the exact real-time dynamics of classical many-body systems with discrete energy levels. In the same spirit of kinetic Monte Carlo methods, a stochastic solution of the master equation is found,…
Reliably simulating two-dimensional many-body quantum dynamics with projected entangled pair states (PEPS) has long been a difficult challenge. In this work, we overcome this barrier for low-energy quantum dynamics by developing a stable…
The model to simulate jet quenching effect in ultrarelativistic heavy ion collisions is presented. The model is the fast Monte-Carlo tool implemented to modify a standard PYTHIA jet event. The model has been generalized to the case of the…
Liesel is a new probabilistic programming framework developed with the aim of supporting research on Bayesian inference based on Markov chain Monte Carlo (MCMC) simulations in general and semi-parametric regression specifications in…
We propose a novel approach called Self-Learning Hybrid Monte Carlo (SLHMC) which is a general method to make use of machine learning potentials to accelerate the statistical sampling of first-principles density-functional-theory (DFT)…
In this paper, we present MCBench, a benchmark suite designed to assess the quality of Monte Carlo (MC) samples. The benchmark suite enables quantitative comparisons of samples by applying different metrics, including basic statistical…
We present an open-source code for the simulation of electron and ion transport for user-defined gas mixtures with static uniform electric and magnetic fields. The program provides microscopic interaction simulation and is interfaced with…
The introduction of Neural Quantum States (NQS) has recently given a new twist to variational Monte Carlo (VMC). The ability to systematically reduce the bias of the wave function ansatz renders the approach widely applicable. However,…
We introduce a Markov Chain Monte Carlo (MCMC) algorithm that dramatically accelerates the simulation of quantum many-body systems, a grand challenge in computational science. State-of-the-art methods for these problems are severely limited…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Grand canonical Monte Carlo (GCMC) simulations are essential for screening metal-organic frameworks (MOFs) for gas adsorption, yet their accuracy is limited by underlying interatomic potentials. Universal machine-learned interatomic…
We perform Monte Carlo simulations to study the elastic properties of the helix-coil worm-like chain model of alpha-helical polypeptides. In this model the secondary structure enters as a scalar (Ising like) variable that controls the local…
We introduce a Monte-Carlo method that allows for the simulation of a polymeric phase containing a weak polyelectrolyte, which is coupled to a reservoir at a fixed pH, salt concentration and total concentration of a weak polyprotic acid.…
In this proceedings we present MadFlow, a new framework for the automation of Monte Carlo (MC) simulation on graphics processing units (GPU) for particle physics processes. In order to automate MC simulation for a generic number of…
The Monte Carlo program CATCH (Capture And Transport of CHarged particles in a crystal) for the simulation of planar channelling in bent crystals is presented. The program tracks a charged particle through the distorted-crystal lattice with…
A Hydrogen atom immersed in a finite jellium sphere is solved using variational quantum Monte Carlo (VQMC). The same system is also solved using density functional theory (DFT), in both the local spin density (LSDA) and self-interaction…
The EM algorithm is a powerful tool for maximum likelihood estimation with missing data. In practice, the calculations required for the EM algorithm are often intractable. We review numerous methods to circumvent this intractability, all of…
In high-energy physics, Monte Carlo event generators (MCEGs) are used to simulate the interactions of high energy particles. MCEG event records store the information on the simulated particles and their relationships, and thus reflects the…