This textbook introduces modern techniques based on computer simulation to study materials
science. It starts from first principles calculations enabling to calculate the physical and
chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the
exchange-correlation term the local density approximation is usually applied. After the
introduction of the first principles treatment tight-binding and classical potential methods
are briefly introduced to indicate how one can increase the number of atoms in the system. In
the second half of the book Monte Carlo simulation is discussed in detail. Problems and
solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to
begin theoretical studies in modern materials research. This second edition includes a lot of
recent theoretical techniques in materials research. With the computers power now available it
is possible to use these numerical techniques to study various physical and chemical properties
of complex materials from first principles. The new edition also covers empirical methods such
as tight-binding and molecular dynamics.
