Zobrazeno 1 - 10
of 111
pro vyhledávání: '"Niehaus, T. A."'
Publikováno v:
J. Phys.: Condens. Matter 28 (2016) 075001 (10pp)
We present the effect of different stacking orders on carrier transport properties of multi-layer black phosphorous. We consider three different stacking orders AAA, ABA and ACA, with increasing number of layers (from 2 to 6 layers). We employ a hier
Externí odkaz:
http://arxiv.org/abs/1508.04935
Autor:
Kociper, B., Niehaus, T. A.
Motivated by an experiment in which the singlet-triplet gap in triphenylene based copolymers was effectively tuned, we used time dependent density functional theory (TDDFT) to reproduce the main results. By means of conventional and long-range correc
Externí odkaz:
http://arxiv.org/abs/1308.1053
The time-dependent density functional based tight-binding (TD-DFTB) approach is generalized to account for fractional occupations. In addition, an on-site correction leads to marked qualitative and quantitative improvements over the original method.
Externí odkaz:
http://arxiv.org/abs/1302.3362
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In this scheme
Externí odkaz:
http://arxiv.org/abs/1101.5929
Publikováno v:
J. Phys. Chem. C, 2009, 113 (30), pp 12935-12938
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 ratio. The effect of electron confinement in axial and r
Externí odkaz:
http://arxiv.org/abs/0903.3022
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 is valid for arbitrary quantum numbers and was found to be numerically
Externí odkaz:
http://arxiv.org/abs/0803.3754
Autor:
Schulze, G., Franke, K. J., Gagliardi, A., Romano, G., Lin, C. S., Da Rosa, A., Niehaus, T. A., Frauenheim, Th., Di Carlo, A., Pecchia, A., Pascual, J. I.
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 fullerene cage. The power for decomposition varies with ele
Externí odkaz:
http://arxiv.org/abs/0803.1358
Holas, Howard and March [Phys. Lett. A {\bf 310}, 451 (2003)] have obtained analytic solutions for ground-state properties of a whole family of two-electron spin-compensated harmonically confined model atoms whose different members are characterized
Externí odkaz:
http://arxiv.org/abs/0708.1418
Publikováno v:
Phys. Rev. B 72, 020202(R) (2005)
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 near-linear and four-fold square-planar configurations, which
Externí odkaz:
http://arxiv.org/abs/cond-mat/0504207
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 Lagrangian in time-dependent density functional theory (TDDF
Externí odkaz:
http://arxiv.org/abs/physics/0411104