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The kinetic Monte Carlo method may reach out to very large scales (much depending on the rate constants of the processes relevant to a specific problem), while being able to use input from DFT or MD simulations.
Download book EPUB. Overview. Authors: A.P.J. Jansen. Provides the first graduate level introduction to kinetic MC simulations applied to surface reactions. Includes both a chapter devoted to examples and to new development. Suitable as self-study text as well as additional reading for surface science courses.
The premiere tool in this class of atomistic simulation methods is molecular dynamics (MD), in which one propagates the classical equations of motion forward in time. This requires first choosing an interatomic potential for the atoms and a set of boundary conditions.
INTRODUCTION TO THE KINETIC MONTE CARLO Arthur F. Voter Los Alamos National Laboratory, Los Alamos, NM 87545 USA 1 INTRODUCTION Monte Carlo refers to a broad class of algorithms that solve problems through the use of random numbers. They first emerged in the late 1940’s and 1950’s as
This review article is intended as a practical guide for newcomers to the field of kinetic Monte Carlo (KMC) simulations, and specifically to lattice KMC simulations as prevalently used for surface …
The book is called an introduction because it is meant to give all information on kMC simulations of surface reactions that you need if you want to start from scratch.
Download book PDF. Arthur F. Voter. Part of the book series: NATO Science Series ( (NAII,volume 235)) 9190 Accesses. 166 Citations. Abstract. Monte Carlo refers to a broad class of algorithms that solve problems through the use of random numbers.
