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Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…

Monte Carlo event generators (MCEGs) are the indispensable workhorses of particle physics, bridging the gap between theoretical ideas and first-principles calculations on the one hand, and the complex detector signatures and data of the…

Molecular simulations in an open environment, involving ion exchange, are necessary to study various systems, from biosystems to confined electrolytes. However, grand-canonical simulations are often computationally demanding in condensed…

We review quantum Monte Carlo methods for dealing with large shell model problems. These methods reduce the imaginary-time many-body evolution operator to a coherent superposition of one-body evolutions in fluctuating one-body fields; the…

We present a study on using Markov Chain Monte Carlo (MCMC) techniques to explore the high-dimensional and multi-modal phase space of scattering events at high-energy particle colliders. To this end, we combine the BAT.jl package that…

Polymer-assisted ion transport underpins both energy storage technologies and emerging neuromorphic computing devices. Efficient modeling of ion migration is essential for understanding the performance of batteries and memristors, but it…

Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…

Molecular dynamics simulations play an increasingly important role in the rational design of (nano)-materials and in the study of biomacromolecules. However, generating input files and realistic starting coordinates for these simulations is…

Common analysis techniques in multi-messenger astronomy involve hypothesis tests with unbinned log-likelihood (LLH) functions using data recorded in celestial coordinates to identify sources of high-energy cosmic particles in the Universe.…

We present a next generation of multi-particle Monte Carlo (MC) Event generators for LHC and ILC for the MSSM, namely the three program packages Madgraph/MadEvent, WHiZard/O'Mega and Sherpa/Amegic++. The interesting but difficult…

We present novel Monte Carlo methods for treating the interacting shell model that allow exact calculations much larger than those heretofore possible. The two-body interaction is linearized by an auxiliary field; Monte Carlo evaluation of…

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)…

We develop the self-learning Monte Carlo (SLMC) method, a general-purpose numerical method recently introduced to simulate many-body systems, for studying interacting fermion systems. Our method uses a highly-efficient update algorithm,…

The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…

Allpix$^2$ is a versatile, open-source simulation framework for silicon pixel detectors. Its goal is to ease the implementation of detailed simulations for both single sensors and more complex setups with multiple detectors. While…

We study a Monte Carlo algorithm for simulation of probability distributions based on stochastic step functions, and compare to the traditional Metropolis/Hastings method. Unlike the latter, the step function algorithm can produce an…

We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…

We present PyFLOSIC, an open-source, general-purpose Python implementation of the Fermi-L\"owdin orbital self-interaction correction (FLO-SIC), which is based on the Python simulation of chemistry frame-work (PySCF) electronic structure and…

A high-fidelity kinetic Monte Carlo (KMC) simulation method (T. Treeratanaphitak, M. Pritzker, N. M. Abukhdeir, Electrochim. Acta 121 (2014) 407--414) using the semi-empirical multi-body embedded-atom method (EAM) potential has been…

This work addresses uncertainty quantification of electromagnetic devices determined by the eddy current problem. The multilevel Monte Carlo (MLMC) method is used for the treatment of uncertain parameters while the devices are discretized…