0000000000161595
AUTHOR
E. K. Shidlovskaya
showing 2 related works from this author
Improved embedded molecular cluster model
2002
We demonstrate that boundary effects (i.e., displacements of the cluster boundary atoms from their lattice sites and the difference between effective charges of the perfect crystal atoms and those of the cluster atoms in the case of a cluster with no point defect in it) in an embedded molecular cluster (EMC) model can be radically reduced. A new embedding scheme is proposed. It includes search for the structural elements (SE) of which perfect crystal is composed, use of corresponding to these SE expression for the total energy, and application of the degree of localization of equations consistent with the wave functions of the cluster. To get equations for the cluster wave functions, the pr…
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).