Search results for "Non orthogonal"

Cluster Embedding Method with Non-orthogonal Wave Functions for Simulation of Nanodevices

2012

Applicability of cluster embedding method with non-orthogonal wave functions for theoretical study of processes in nanodevices has been studied. Processes in nanodevices are treated in the framework of time-dependent DFT. We demonstrate that our cluster embedding method is compatible with DFT Kohn-Sham method and quantum transport theory based on time-dependent DFT. We conclude that the approach for electric current calculation developed for orthogonal wave functions may be applied for non-orthogonal wave functions if we transform the initial equations assuming that overlaps are small (S2 ≪ S).