LeTourneau University Science Seminar
August 25, 2011, 11:00 am
Multiscale coupling and hybrid algorithm at nanometer scale
Department of physics, Lamar University, TX 77710, USA
The traditional Quantum Mechanics (QM) and Molecular Dynamics (MD) at fixed scales are difficult to describe the phenomena at nanometer scale, so it is necessary to propose a new idea and establish a new theory. Currently, the multiscale is an important new theory at nanometer scale, and it is still on developing. This research presents a multiscale method between QM and MD, the Hybrid Energy Density Method (HEDM), which is a Density Functional Theory based on hybrid algorithm. This approach is mainly to treat the coupling effect between the local quantum mechanics region and the large classical mechanics region, and the key points are to build the Hamiltonian of system and the constraint conditions as well as the related criterion. HEDM can be applied directly in most of phenomena at nanometer scale.