Computer Simulation of Materials at Atomic Level

Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level.

The first part provides an overview of the state of the art of computational solid state physics.

Emphasis is given to the understanding of approximations and their consequences regarding the accuracy of the results.

This part of the book also serves as a guide to find the best method for a given purpose.

The second part offers a potpourri of actual applications, showing what can be achieved by computational modelling; the possibilities and limits of the methods are stressed and a CD-ROM supplies various demo programmes of applications