Atomic energy is the source of power for both nuclear reactors and nuclear weapons. This energy comes from the splitting (fission) or joining (fusion) of atoms. To understand the source of this energy, one must first understand the atom. Atomic physics, the scientific study of the structure of the atom, its energy states, and its interactions with other particles and with electric and magnetic fields. Atomic physics has proved to be a spectacularly successful application of quantum mechanics, which is one of the cornerstones of modern physics. Molecular physicists work at the interface of physics and chemistry and there is a need to promote and support the chemical physics community. The fundamental aspects of dynamical processes in Molecular Physics, the matters included in this book make a valuable contribution to the teaching of Molecular Physics as well as discussing advances in this area. Molecular dynamics (MD) is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms. In the most common version, the trajectories of molecules and atoms are determined by numerically solving the Newton's equations of motion for a system of interacting particles, where forces between the particles and potential energy are defined by molecular mechanics force fields. This book has been conceptualized and designed keeping in mind the need of graduate and postgraduate students in physics for a comprehensive manual dealing with advanced atomic physics.