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We compute optical properties including excitonic effects for the equilibrium polymorphs of three group-II metal monoxides by solving the Bethe-Salpeter equation. The underlying electronic structuresâ€¦ (More)

The influence of a simple semiempirical van der Waals vdW correction on the description of dispersive, covalent, and ionic bonds within density functional theory is studied. The correction is basedâ€¦ (More)

Pseudobinary heterostructural alloys of ZnO with MgO or CdO are studied by composing the system locally of clusters with varying ratio of cations. We investigate fourfold wurtzite structure andâ€¦ (More)

- Svea Kokott, P Pflugradt, Lars Matthes, Friedhelm Bechstedt
- Journal of physics. Condensed matter : anâ€¦
- 2014

By means of first-principles calculations we predict the stability of silicene layers as buckled honeycomb lattices on Cl-passivated Si(1â€‰1â€‰1) and clean CaF2(1â€‰1â€‰1) surfaces. The van der Waalsâ€¦ (More)

- Patrick H. Hahn, Wolf Gero Schmidt, Kaori Seino, Martin Preuss, Friedhelm Bechstedt, Jerry Bernholc
- Physical review letters
- 2005

The optical spectrum of water is not well understood. For example, the main absorption peak shifts upwards by 1.3 eV upon condensation, which is contrary to the behavior expected fromâ€¦ (More)

- Martin Preuss, Wolf Gero Schmidt, Friedhelm Bechstedt
- Physical review letters
- 2005

The interaction between molecular amino groups and metal surfaces is analyzed from first-principles calculations using the adsorption of adenine on Cu110 as a model case. The amino group nitrogensâ€¦ (More)

- Patrick H. Hahn, Wolf Gero Schmidt, Friedhelm Bechstedt
- Physical review letters
- 2002

We calculate the surface optical properties of the passivated Si(110) surface using a real-space multigrid technique and ab initio pseudopotentials. Rather than from the usual eigenvalueâ€¦ (More)

- Roman Leitsmann, Friedhelm Bechstedt
- High Performance Computing in Science andâ€¦
- 2010

- R. Maul, F. Ortmann, Martin Preuss, Karsten Hannewald, Friedhelm Bechstedt
- Journal of Computational Chemistry
- 2007

A large variety of gas phase conformations of the amino acids glycine, alanine, and cysteine is studied by numerically efficient semi-local gradient-corrected density functional theory calculationsâ€¦ (More)

- Sebastian KÃ¼fner, JÃ¼rgen FurthmÃ¼ller, Lars Matthes, Friedhelm Bechstedt
- Nanotechnology
- 2013

We investigate the optical properties of hydrogenated Î±-Sn nanocrystals up to diameters of 3.6 nm in the framework of an ab initio pseudopotential method including spin-orbit interaction (SOI) andâ€¦ (More)