Related papers: GIBS: A grand-canonical Monte Carlo simulation pro…
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods. More advanced models have also been proposed, using…
A multi-platform validation and analysis framework for public Monte Carlo simulation for high-energy particle collisions is discussed. The front-end of this framework uses the Python programming language, while the back-end is written in…
In general, the statistical simulation approaches are referred to as the Monte Carlo methods as a whole. The broad class of the Monte Carlo methods involves the Markov chain Monte Carlo (MCMC) techniques that attract the attention of…
We summarize a series of numerical experiments of collisional dynamics in dense stellar systems such as globular clusters (GCs) and in weakly collisional plasmas using a novel simulation technique, the so-called Multi-particle collision…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
Monte Carlo computer simulations are used to study transient cavities and the solvation of hard-spheroid solutes in dipolar hard sphere solvents. The probability distribution of spheroidal cavities in the solvent is shown to be well…
We describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute $\sigma$, the state of the system is described by a density distribution $\rho(\sigma)$ whose form is…
Mesoscopic molecular dynamics simulations are used to determine the large scale structure of several binary polymer mixtures of various chemical architecture, concentration, and thermodynamic conditions. By implementing an analytical…
We present our approach to modeling over 20 years of the solar wind-magnetosphere-ionosphere system using version 5 of the Grand Unified Magnetosphere-Ionosphere Coupling Simulation (GUMICS-5). As input we use 16-s resolution magnetic field…
We present a lattice Monte Carlo algorithm based on the one originally proposed by Maggs and Rossetto for simulating electrostatic interactions in inhomogeneous dielectric media. The original algorithm is known to produce attractive…
The accurate prediction of physicochemical properties of chemical compounds in mixtures (such as the activity coefficient at infinite dilution $\gamma_{ij}^\infty$) is essential for developing novel and more sustainable chemical processes.…
We present a numerical code modeling the evolution of the medium formed in relativistic heavy ion collisions, ECHO-QGP. The code solves relativistic hydrodynamics in $(3+1)-$D, with dissipative terms included within the framework of…
A two-dimensional lattice hard-core boson system with a small fraction of bosonic or fermionic impurity particles is studied. The impurities have the same hopping and interactions as the dominant bosons and their effects are solely due to…
A brief review of modeling and simulation methods for a study of polymers at interfaces is provided. When studying truly multiscale problems as provided by realistic polymer systems, coarse graining is practically unavoidable. In this…
Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…
Sampling from the full posterior distribution of high-dimensional non-linear, non-Gaussian latent dynamical models presents significant computational challenges. While Particle Gibbs (also known as conditional sequential Monte Carlo) is…
AIM: We have recently developed a microscopic Monte Carlo approach to study surface chemistry on interstellar grains and the morphology of ice mantles. The method is designed to eliminate the problems inherent in the rate-equation formalism…
Quantum impurity solvers have a broad range of applications in theoretical studies of strongly correlated electron systems. Especially, they play a key role in dynamical mean-field theory calculations of correlated lattice models and…
The computational complexity of simulating quantum many-body systems generally scales exponentially with the number of particles. This enormous computational cost prohibits first principles simulations of many important problems throughout…
Heavy-ion collisions provide a window into the properties of many-body systems of deconfined quarks and gluons. Understanding the collective properties of quarks and gluons is possible by comparing models of heavy-ion collisions to…