Atomistic
simulation technique is a unique melting pot of fundamental principles
of physics, our knowledge of chemical composition of matter and the
modern computer technology. The salient feature of the technique is that it offers a very high degree of "magnification"
of matter allowing us to examine their structural and dynamic behaviour
at an atomic scale. Better termed as "computer experiment" the
technique serves the bridge between experimental and theoretical
approaches. In addition to its unique predictive capability computer
simulation technique is of great use in better interpretation of experimental data as well as
in refinement of theoretical models. Thanks to the
revolutionary developments in the past two to three decades, the
technique is now one of the most favorite scientific probes in such
diverse
fields of science as catalysis, materials science, electro chemistry,
drug discovery, geochemistry, atmospheric sciences, environmental
science, etc.