A multi-scale code for flexible hybrid simulations using ASE framework
Computing in Science & Engineering
By Olga Lopez-Acevedo,Lauri Leukkunen,Tuukka Verho
Issue Date:June 2013
Multi-scale computer simulations combine the computationally efficient classical algorithms with more expensive but also more accurate ab-initio quantum mechanical algorithms. This work describes one implementation of multi-scale computations using the Ato...