Zhang, X.; Wang, C.-Y. - In: The European Physical Journal B - Condensed Matter and … 65 (2008) 4, pp. 515-523
We present a hybrid multiscale method for coupling quantum mechanicsto empirical molecular dynamics, which is named as hybrid energydensity method. In this approach, quantum mechanical treatment isspatially confined to a small region, surrounded by a largermolecular mechanical region. A unified...