Wang, Y., Zhang, R. Q., Frauenheim, Th., Niehaus, T. A.
Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with large aspect...
Resonant electron heating and molecular phonon cooling in single C$_{60}$ junctions (2008)
Schulze, G., Franke, K. J., Gagliardi, A., Romano, G., Lin, C. S., Da Rosa, A., ...
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 decompose the...
Global optimization of silicon nanoclusters 1 PAPER REFERENCE: 0358 (2008)
I. Chaudhuri, S. Sertl, Z. Hajnal, M. Dellnitz, Th. Frauenheim
A new method is presented for the computation of the lowest energy configurations of atomic clusters. It is based on recently developed set oriented numerical algorithms for the global optimization...
P. Entel, M. Sugihara, V. Buß, M. Elstner, Th. Frauenheim
Recently the structure of rhodopsin was determined from the X-ray di#raction data extending to the resolution of 2.8 A. We have studied the e#ects of amino acids and of water using A density...
Influence of copper on the electronic properties of amorphous chalcogenides (2005)
Simdyankin, S. I., Elstner, M., Niehaus, T. A., Frauenheim, Th., Elliott, S. R.
We have studied the influence of alloying copper with amorphous arsenic sulfide on the electronic properties of this material. In our computer-generated models, copper is found in two-fold...
Staab, T. E. M., Nieminen, R. M., Luysberg, M., Frauenheim, Th.
This version is available at the following Publisher URL: http://prl.aps.org
Niehaus, T. A., Heringer, D., Torralva, B., Frauenheim, Th.
A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the...
Quasiparticle energies for large molecules: a tight-binding GW approach (2004)
Niehaus, T. A., Rohlfing, M., Della Sala, F., Di Carlo, A., Frauenheim, Th.
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 microscopic...
A new type of charged defect in amorphous chalcogenides (2004)
Simdyankin, S. I., Niehaus, T. A., Natarajan, G., Frauenheim, Th., Elliott, S. R.
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 proposed to exist in...
Simdyankin, S. I., Elliott, S. R., Hajnal, Z., Niehaus, T. A., Frauenheim, Th.
We have used a density-functional-based tight-binding method in order to create structural models of the canonical chalcogenide glass, amorphous (a-)As$_2$S$_3$. The models range from one containing...
A Study of the affect of N and B doping on the growth of CVD diamond (100):H 2 X 1 surfaces (1997)
Kaukonen, M., Nieminen, R. M., Sitch, P. K., Jungnickel, G., Porezag, D., Frauenheim, Th.
We present a study of the effects of Nitrogen and Boron doping on the growth of CVD diamond in the (100) mechanism. These are the first calculations of this type and show that, in accordance with...
A theoretical study of diamond/silicon (001) interface structures with and without graphitic interlayers using a density functional based tight--binding molecular dynamics method is presented. The...