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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 2001 · cond-mat.mtrl-sciShow all

10 papers · 2 filters

cond-mat.mtrl-sci2001★ 22 cited

Electronic Structure of the c(2x2)O/Cu(001) System

Sergey Stolbov, Abdelkader Kara, Talat S. Rahman

The locally self-consistent real space multiple scattering technique has been applied to calculate the electronic structure and chemical binding for the c(2x2)O/Cu(001) system, as…

cond-mat.mtrl-sci2001★ 39 cited

Diagrammatic self-energy approximations and the total particle number

Arno Schindlmayr, P. Garcia-Gonzalez, R. W. Godby

There is increasing interest in many-body perturbation theory as a practical tool for the calculation of ground-state properties. As a consequence, unambiguous sum rules such as th…

cond-mat.mtrl-sci2001★ 36 cited

Ab initio Calculations of Multilayer Relaxations of Stepped Cu Surfaces

Rolf Heid, Klaus Peter Bohnen, Abdelkader Kara +1

We present trends in the multilayer relaxations of several vicinals of Cu(100) and Cu(111) of varying terrace widths and geometry. The electronic structure calculations are based o…

cond-mat.mtrl-sci2001★ 137 cited

Metastable precursors during the oxidation of the Ru(0001) surface

Karsten Reuter, M. Veronica Ganduglia-Pirovano, Catherine Stampfl +1

Using density-functional theory, we predict that the oxidation of the Ru(0001) surface proceeds via the accumulation of sub-surface oxygen in two-dimensional islands between the fi…

cond-mat.mtrl-sci2001★ 2.1k cited

Composition, structure and stability of RuO_2(110) as a function of oxygen pressure

Karsten Reuter, Matthias Scheffler

Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxyge…

cond-mat.mtrl-sci2001★ 102 cited

Effect of strain on surface diffusion in semiconductor heteroepitaxy

Evgeni Penev, Peter Kratzer, Matthias Scheffler

We present a first-principles analysis of the strain renormalization of the cation diffusivity on the GaAs(001) surface. For the example of In/GaAs(001)-c(4x4) it is shown that the…

cond-mat.mtrl-sci2001★ 91 cited

First-principles studies of kinetics in epitaxial growth of III-V semiconductors

P. Kratzer, E. Penev, M. Scheffler

We demonstrate how first-principles calculations using density-functional theory (DFT) can be applied to gain insight into the molecular processes that rule the physics of material…

cond-mat.mtrl-sci2001★ 61 cited

Surface Core-Level Shifts at an oxygen-rich Ru Surface: O/Ru(0001) vs. RuO_2(110)

Karsten Reuter, Matthias Scheffler

We present density-functional theory calculations of Ru 3d and O 1s surface core-level shifts (SCLSs) at an oxygen-rich Ru(0001) surface, namely for the O(1x1)/Ru(0001) chemisorpti…

cond-mat.mtrl-sci2001★ 26 cited

Exchange-correlation kernels for excited states in solids

Krzysztof Tatarczyk, Arno Schindlmayr, Matthias Scheffler

The performance of several common approximations for the exchange-correlation kernel within time-dependent density-functional theory is tested for elementary excitations in the hom…

cond-mat.mtrl-sci2001★ 151 cited

The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study

Sorcha B. Healy, Claudia Filippi, P. Kratzer +2

Recent low-temperature scanning tunneling experiments have challenged the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) sur…