output
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 2005 · cond-mat.mtrl-sciShow all

10 papers · 2 filters

cond-mat.mtrl-sci2005★ 14 cited

Quantum size effect in Pb(100) films: the role of symmetry and implication for film growth

Dengke Yu, Matthias Scheffler, Mats Persson

We show from density-functional calculations that Pb(100) thin films exhibit quantum size effect with a bilayer periodicity in film energies, film relaxations, and work functions,…

cond-mat.mtrl-sci2005

Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study

R. Santoprete, P. Kratzer, M. Scheffler +2

We present an atomistic study of the strain field, the one-particle electronic spectrum and the oscillator strength of the fundamental optical transition in chemically disordered I…

cond-mat.mtrl-sci2005★ 359 cited

First-principles kinetic Monte Carlo simulations for heterogeneous catalysis, applied to the CO oxidation at RuO2(110)

Karsten Reuter, Matthias Scheffler

We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step density-functional theo…

cond-mat.mtrl-sci2005★ 1 cited

First-principles approach to Non-Collinear Magnetism: towards Spin-dynamics

S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl +6

A description of non-collinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-co…

cond-mat.mtrl-sci2005★ 42 cited

Role of semicore states in the electronic structure of group-III nitrides: An exact exchange study

A. Qteish, A. I. Al-Sharif, M. Fuchs +3

The bandstructure of the zinc-blende phase of AlN, GaN, InN is calculated employing the exact-exchange (EXX) Kohn-Sham density-functional theory and a pseudopotential plane-wave ap…

cond-mat.mtrl-sci2005★ 96 cited

Comparison of the full-potential and frozen-core approximation approaches to density-functional calculations of surfaces

Adam Kiejna, Georg Kresse, Jutta Rogal +3

We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a…

cond-mat.mtrl-sci2005★ 51 cited

First-principles study of thin magnetic transition-metal silicide films on Si(001)

Hua Wu, Peter Kratzer, Matthias Scheffler

In order to combine silicon technology with the functionality of magnetic systems, a number of ferromagnetic (FM) materials have been suggested for the fabrication of metal/semicon…

cond-mat.mtrl-sci2005★ 290 cited

Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors

Patrick Rinke, Abdallah Qteish, Joerg Neugebauer +2

We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applyi…

cond-mat.mtrl-sci2005★ 200 cited

Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001)

R. Pentcheva, F. Wendler, H. L. Meyerheim +3

Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with…

cond-mat.mtrl-sci2005★ 90 cited

Density-functional theory study of the initial oxygen incorporation in Pd(111)

Mira Todorova, Karsten Reuter, Matthias Scheffler

Pd(111) has recently been shown to exhibit a propensity to form a sub-nanometer thin surface oxide film already well before a full monolayer coverage of adsorbed O atoms is reached…