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

Because of its unrivaled predictive power, the molecular dynamics (MD) method is widely
used in theoretical chemistry, physics, biology, materials science, and engineering …

Roughly at the time (1987) when the manuscript for the first three chapters of the present
book was completed, several breakthroughs occurred. They had a profound influence on the …

A parallel implementation of coupled spin–lattice dynamics in the LAMMPS molecular
dynamics package is presented. The approach is very general, and can be applied to simple …

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 …

SPPARKS is an open-source parallel simulation code for developing and running various
kinds of on-lattice Monte Carlo models at the atomic or meso scales. It can be used to study …

Molecular dynamics (MD)–the numerical integration of atomistic equations of motion–is a
workhorse of computational materials science. Indeed, MD can in principle be used to obtain …

We present a novel computational algorithm called the accelerated superbasin kinetic
Monte Carlo (AS-KMC) method that enables a more efficient study of rare-event dynamics …

Abstract The kinetic Monte Carlo method and its variants are powerful tools for modeling
materials at the mesoscale, meaning at length and time scales in between the atomic and …

Since 1953, researchers have applied the Monte Carlo method to a wide range of areas.
Specialized algorithms have also been developed to extend the method's applicability and …