Car-Parrinello molecular dynamics: A density functional theory approach for quantum molecular simulation
Young-Gui Yoon
Department of Physics, Chung-Ang University, Seoul 156-756, Korea
Quantum molecular dynamics simulation of real materials from first-principles has been possible since Car-Parrinello introduced a method to treat electronic wavefunctions as dynamical variables. In this tutorial talk, a self-contained explanation of the Car-Parrinello method is given. Some elements of molecular dynamics and density functional theory are introduced if necessary, but emphasis is given to explain how and when the method works. Some applications and advanced techniques such as controlling temperature and pressure during the simulation are briefly introduced.