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19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2006 · cond-mat.mtrl-sciShow all

9 papers · 2 filters

cond-mat.mtrl-sci2006★ 61 cited

Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)

Magnus Hedström, Arno Schindlmayr, Günther Schwarz +1

We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle correction…

cond-mat.mtrl-sci2006★ 110 cited

Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN

Abdallah Qteish, Patrick Rinke, Matthias Scheffler +1

The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculat…

cond-mat.mtrl-sci2006★ 158 cited

Interrelation of structural and electronic properties of InGaN/GaN quantum dots using an eight-band k.p model

Momme Winkelnkemper, Andrei Schliwa, Dieter Bimberg

We present an eight-band k.p model for the calculation of the electronic structure of wurtzite semiconductor quantum dots (QDs) and its application to indium gallium nitride (InGaN…

cond-mat.mtrl-sci2006★ 165 cited

Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory

Patrick Rinke, Abdallah Qteish, Momme Winkelnkemper +3

We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV…

cond-mat.mtrl-sci2006★ 140 cited

First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)

Jutta Rogal, Karsten Reuter, Matthias Scheffler

We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representat…

cond-mat.mtrl-sci2006★ 49 cited

Dielectric anisotropy in the GW space-time method

Christoph Freysoldt, Philipp Eggert, Patrick Rinke +3

Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, ce…

cond-mat.mtrl-sci2006★ 19 cited

Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces

Yongsheng Zhang, Jutta Rogal, Karsten Reuter

We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces…

cond-mat.mtrl-sci2006★ 59 cited

Performance of one-body reduced density matrix functionals for the homogeneous electron gas

N. N. Lathiotakis, N. Helbig, E. K. U. Gross

The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them t…

cond-mat.mtrl-sci2006★ 97 cited

Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory

Joerg Behler, Bernard Delley, Karsten Reuter +1

Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-const…