Advances and applications in the FIREBALL ab initio tight‐binding molecular‐dynamics formalism
One of the outstanding advancements in electronic‐structure density‐functional methods is
the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; …
the Sankey–Niklewski (SN) approach [Sankey and Niklewski, Phys. Rev. B 40, 3979 (1989)]; …
Modelling energy level alignment at organic interfaces and density functional theory
A review of our theoretical understanding of the band alignment at organic interfaces is
presented with particular emphasis on the metal/organic (MO) case. The unified IDIS …
presented with particular emphasis on the metal/organic (MO) case. The unified IDIS …
Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties
M Elstner, D Porezag, G Jungnickel, J Elsner, M Haugk… - Physical Review B, 1998 - APS
We outline details about an extension of the tight-binding (TB) approach to improve total
energies, forces, and transferability. The method is based on a second-order expansion of …
energies, forces, and transferability. The method is based on a second-order expansion of …
Numerical atomic basis orbitals from H to Kr
T Ozaki, H Kino - Physical Review B, 2004 - APS
We present a systematic study for numerical atomic basis orbitals ranging from H to Kr,
which could be used in large scale O (N) electronic structure calculations based on density …
which could be used in large scale O (N) electronic structure calculations based on density …
Reproducible measurement of single-molecule conductivity
XD Cui, A Primak, X Zarate, J Tomfohr, OF Sankey… - science, 2001 - science.org
A reliable method has been developed for making through-bond electrical contacts to
molecules. Current-voltage curves are quantized as integer multiples of one fundamental …
molecules. Current-voltage curves are quantized as integer multiples of one fundamental …
A self‐consistent charge density‐functional based tight‐binding method for predictive materials simulations in physics, chemistry and biology
We outline recent developments in quantum mechanical atomistic modelling of complex
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …
materials properties that combine the efficiency of semi-empirical quantum-chemistry and …
Second-generation photocatalytic materials: anion-doped TiO2
H Wang, JP Lewis - Journal of Physics: Condensed Matter, 2005 - iopscience.iop.org
Previous experimental studies describe an efficient photoresponse in the visible-light region
for anion-doped TiO 2. Do** with carbon, nitrogen, as well as sulfur, yields promising …
for anion-doped TiO 2. Do** with carbon, nitrogen, as well as sulfur, yields promising …
Tuning the conductance of single-walled carbon nanotubes by ion irradiation in the Anderson localization regime
Carbon nanotubes, are a good realization of one-dimensional crystals where basic science
and potential nanodevice applications merge. Defects are known to modify the electrical …
and potential nanodevice applications merge. Defects are known to modify the electrical …
Atomistic theory of transport in organic and inorganic nanostructures
As the size of modern electronic and optoelectronic devices is scaling down at a steady
pace, atomistic simulations become necessary for an accurate modelling of their structural …
pace, atomistic simulations become necessary for an accurate modelling of their structural …
Making electrical contacts to molecular monolayers
XD Cui, X Zarate, J Tomfohr, OF Sankey… - …, 2001 - iopscience.iop.org
Electrical contacts between a metal probe and molecular monolayers have been
characterized using conducting atomic force microscopy in an inert environment and in a …
characterized using conducting atomic force microscopy in an inert environment and in a …