6533b837fe1ef96bd12a25d9

RESEARCH PRODUCT

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

E. K. Shidlovskaya

subject

PhysicsQuantum transportTheoretical computer sciencePhysics::Atomic and Molecular ClustersCluster (physics)EmbeddingStatistical physicsNon orthogonalPhysics::Chemical PhysicsElectric currentWave functionTheory based

description

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).

yearjournalcountryeditionlanguage
2012-01-01
https://doi.org/10.1007/978-94-007-4119-5_18