An introduction to atomistic simulation methods （介绍了原子论的模拟方法）.pdf

Seminarios de la SEM, Vol. 4, 7-37 An introduction to atomistic simulation methods Martin T. Dove Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK Various methods for simulating materials and minerals at an atomic level are reviewed, including lattice energy relaxation, lattice dynamics, molecular dynamics and Monte Carlo methods, and including also the use of empirical interatomic potentials and ab- initio quantum mechanical methods. A small number of diverse applications are described. Approaches to job and data management are also discussed. 1. Introduction Over the past two decades or more all sciences have seen an explosion of the use of computer simulations to the point where computational methods are now stand alongside theoretical and experimental methods in value. The birth of the use of computer simulations was actually around five decades ago, but their impact in modern science has exactly mirrored the exponential growth in the power of computers and the use of computers across the whole of science (e.g. for instrument control). In turn, the growing power of computers has spurred the development of methods and code interfaces, widening the potential of simulations to tackle a wide range of scientific issues and placing tools in the hands of a wider group of scientists. Let me illustrate this with a simple example. 15 years ago using a computer system that cost the equivalent of 20 desktop computers in modern equivalent terms I could calculate the energy-relaxed structure of cordierite (Mg Al Si O ) in around 3 hours. The same calculation on my 2 4 5 18 desktop has just taken me 1.5 s. A study of energy modelling of leucite (KAlSi O )