Sign In

About the workshop

Computational material science is nowadays a highly developed field of research, in terms of basic theory, algorithms and applications. The first-principles computational techniques are currently being used to tackle fundamental problems in physics, chemistry, biology, geophysics, material science and nuclear Engineering. On this second workshop we will focus on Ab-Initio Molecular Dynamics (AIMD). In this approach, the atomic trajectories are computed by integrating the Newtonian equations of motion, whereas the  interatomic  forces are obtained on-the-fly from quantum mechanically  electronic structure calculations based on density functional theory.  The AIMD approach is proved to provide accurate description of thermodynamic properties and phase stability, atomic dynamics, and chemical reactions as functions of temperature. This approach takes explicitly into account bond breaking and formation. The basic theory behind this approach will be described in details. Moreover, hands-on tutorial sessions will be organized, in which the attendees can learn how to perform such simulations by using one of the most widely used packages (Quantum Espresso).