Related papers: Atomistic-Object Kinetic Monte Carlo simulations o…
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…
Discrete Element Methods (DEM), i.e.~the simulation of many rigid particles, suffer from very stiff differential equations plus multiscale challenges in space and time. The particles move smoothly through space until they interact almost…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
Kinetic equations model distributions of particles in position-velocity phase space. Often, one is interested in studying the long-time behavior of particles in high-collisional regimes in which an approximate (advection)-diffusion model…
We develop a new 3+1 dimensional Monte Carlo cascade solving the kinetic on-shell Boltzmann equations for partons including the inelastic gg <-> ggg pQCD processes. The back reaction channel is treated -- for the first time -- fully…
Colloids dispersed in nematic liquid crystals form topological composites in which colloid-associated defects mediate interactions while adhering to fundamental topological constraints. Better realising the promise of such materials…
The shape evolution of two-dimensional islands under electromigration-driven periphery diffusion is studied by kinetic Monte Carlo (KMC) simulations and continuum theory. The energetics of the KMC model is adapted to the Cu(100) surface,…
Soft materials (e.g., enveloped viruses, liposomes, membranes and supercooled liquids) simultaneously deform or display collective behaviors, while undergoing atomic scale vibrations and collisions. While the multiple space-time character…
We present a neural-operator-accelerated concurrent multiscale framework that couples atomistic simulations with continuum finite-element analysis for history-dependent materials, thereby making atomistic-continuum multiscale simulations of…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
Experimental results show significant difference between neutrons and ions irradiation of alloys, while the underlying reasons remain unclear. Herein, we performed object kinetic Monte Carlo (OKMC) simulations on void evolution in Fe-Cr…
A Monte Carlo simulator is presented to reproduce data of nucleus-nucleus interactions at high energies. The program is designed in a microscopic point of view, where the cascade approach is applied. Moreover, each nucleon from both the…
In event-chain Monte Carlo simulations we model colloidal particles in two dimensions that interact according to an isotropic short-ranged pair potential which supports the two typical length scales present in decagonal quasicrystals. We…
We present a recently developed projector quantum Monte Carlo method for calculations of electronic structure in systems with spin-orbit interactions. The method solves for many-body eigenstates in the presence of spin-orbit using the…
Amorphous solids exhibit quasi-universal low-temperature anomalies whose origin has been ascribed to localized tunneling defects. Using an advanced Monte Carlo procedure, we create {\it in silico} glasses spanning from hyperquenched to…
An improved version of a recently developed stochastic cluster dynamics (SCD) method {[}Marian, J. and Bulatov, V. V., {\it J. Nucl. Mater.} \textbf{415} (2014) 84-95{]} is introduced as an alternative to rate theory (RT) methods for…
Simulated quantum annealing based on the path-integral Monte Carlo is one of the most common tools to simulate quantum annealing on classical hardware. Nevertheless, it is in principle highly non-trivial whether or not this classical…
Inspired by previous works on epidemic-like processes in open quantum systems, we derive an elementary quantum epidemic model that is simple enough to be studied via Quantum Jump Monte Carlo simulations at reasonably large system sizes. We…
We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…