39 citations · 73 across the 3 of their papers we have counts for
5 papers · 1 filter
Atomistic simulations of self-trapped exciton formation in silicon nanostructures: The transition from quantum dots to nanowires
Y. Wang, R. Q. Zhang, Th. Frauenheim +1
Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with…
Resonant electron heating and molecular phonon cooling in single C junctions
G. Schulze, K. J. Franke, A. Gagliardi +8
We study heating and heat dissipation of a single \c60 molecule in the junction of a scanning tunneling microscope (STM) by measuring the electron current required to thermally dec…
Efficient evaluation of the Fourier Transform over products of Slater-type orbitals on different centers
T. A. Niehaus, R. López, J. F. Rico
Using the shift-operator technique, a compact formula for the Fourier transform of a product of two Slater-type orbitals located on different atomic centers is derived. The result…
Quasiparticle energies for large molecules: a tight-binding GW approach
T. A. Niehaus, M. Rohlfing, F. Della Sala +2
We present a tight-binding based GW approach for the calculation of quasiparticle energy levels in confined systems such as molecules. Key quantities in the GW formalism like the m…
A new type of charged defect in amorphous chalcogenides
S. I. Simdyankin, T. A. Niehaus, G. Natarajan +2
We report on density-functional-based tight-binding (DFTB) simulations of a series of amorphous arsenic sulfide models. In addition to the charged coordination defects previously p…