Basics of Ab-Initio Molecular Dynamics - 05

Learn the fundamental principles of ab-initio molecular dynamics through this comprehensive lecture from the International Centre for Theoretical Physics (ICPT) 2017 conference. Explore the theoretical foundations of dynamics on the Born-Oppenheimer surface, understanding how electronic and nuclear motions are separated in quantum mechanical calculations. Master the critical concept of energy conservation in molecular dynamics simulations and discover how different statistical mechanical ensembles (microcanonical, canonical, and isothermal-isobaric) are implemented in computational practice. Delve into the essential techniques of thermostats and barostats, learning how these computational tools control temperature and pressure in molecular dynamics simulations to maintain desired thermodynamic conditions. Gain insights into the mathematical frameworks and practical considerations that underpin modern ab-initio molecular dynamics methods, essential for studying the time evolution of atomic and molecular systems from first principles.