Kinetic Monte Carlo (KMC) simulations in combination with first-principles (1p)-based
calculations are rapidly becoming the gold-standard computational framework for bridging …

As both the design of material systems for nuclear energy applications and the number of
reactor designs being proposed increase the need for material models predicting the …

It has been long hypothesized that the structure of a material bombarded by energetic
particles might approach a certain asymptotic steady state in the limit of high exposure to …

The importance of heterogeneous catalysis in modern life is evidenced by the fact that
numerous products and technologies routinely used nowadays involve catalysts in their …

In this work, we introduce the Object Kinetic Monte Carlo (OKMC) simulator MMonCa and
simulate the defect evolution in three different materials. We start by explaining the theory of …

MesoBioNano (MBN) Explorer is a multi-purpose software package for advanced multiscale
simulations of complex molecular structure and dynamics. It has many unique features and a …

The M4F project brings together the fusion and fission materials communities working on the
prediction of radiation damage production and evolution and their effects on the mechanical …

Dislocation climb is an important high temperature process in metals plasticity, responsible
for the phenomena such as creep, swelling, or hardening. Climb is defined by the ability of …

Current trends in parallel processors call for the design of efficient massively parallel
algorithms for scientific computing. Parallel algorithms for Monte Carlo simulations of …

Abstract The Kinetic Monte Carlo (KMC) algorithm is a particularly apt technique to simulate
the complex processing of semiconductor devices. In this review, some of the main …