Atomic Scale Simulation : Introduction

 


 

This course is concerned with the theory and practice of computer simulation of many-body systems.

Why is computer simulation important?

Many-body problems are ubiquitous in physics, chemistry, biology, and materials science. Simulations provide a very powerful way of solving these problems, enabling one to go directly from a microscopic Hamiltonian to macroscopic properties measured in experiment, essentially without approximation. We hope to convince you of this! Some of the reasons why simulations have become so important are:

The above reasons have lead to a rapid development of simulations, both applications and methodology. Originating at the dawn of the computer age in condensed matter and chemical physics (1950) direct simulations of atoms and molecules have now spread to most areas of pure and applied science. Computational physics has been said to constitute a third way of doing physics, comparable to theory and experiment. We will see that simulations do have both theoretical and experimental aspects. Simulations have become so important that all scientists should learn its fundamentals.

There are many applied applications even outside of physical science, for example, simulated annealing for optimization, and simulations of finiancial models. The literature on simulation is quickly expanding but comprehensive textbooks are non-existent. I think many interesting techniques have not yet been invented or tried. The rapid pace of hardware developments mean that alot of problems can be solved with brute force techniques so there has been less development of clever methods. There are plenty of opportunities for students to make important advancements.

Philosophy of Class

Two approaches to simulation are often presented:

We will concentrate on the first type of problem. The second problem is quite different and success is not so well defined, but occasionally it is extremely successful (chaos, cellular automata...)

Some of the things we will be concerned with in this course are:

The course outline shows in more detail what subjects that will be covered. We plan time to cover specialized topics at the end of the year.

Further reading. "Microscopic Simulations in Physics" by D. Ceperley, Rev. Mod. Phys. 71, S438, 1999.

 


 

Aug. 1998 by D. Johnson and D. Ceperley .

Updated Jan 2010 by D. Johnson .