R
Roar A. Olsen
Researcher at Leiden University
Publications - 59
Citations - 3301
Roar A. Olsen is an academic researcher from Leiden University. The author has contributed to research in topics: Density functional theory & Potential energy surface. The author has an hindex of 32, co-authored 59 publications receiving 3102 citations. Previous affiliations of Roar A. Olsen include SINTEF & University of Oslo.
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Journal ArticleDOI
Comparison of methods for finding saddle points without knowledge of the final states
Roar A. Olsen,Geert-Jan Kroes,Graeme Henkelman,Andri Arnaldsson,Hannes Jónsson,Hannes Jónsson +5 more
TL;DR: A comparison of several methods for locating saddle points and the number of saddle points found for each of the methods indicates that if attempting to make a map of all relevant saddle points for a large system, the minimum mode following methods are preferred.
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Chemically accurate simulation of a prototypical surface reaction: H2 dissociation on Cu(111).
Cristina Díaz,E. Pijper,Roar A. Olsen,Heriberto Fabio Busnengo,Daniel J. Auerbach,Geert-Jan Kroes +5 more
TL;DR: An implementation of the specific reaction parameter (SRP) approach to density functional theory (DFT) that carries the method forward from a semiquantitative to a quantitative description of the molecule-surface interaction is introduced.
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Atomic and molecular hydrogen interacting with Pt(111).
TL;DR: In this paper, the authors used density functional theory (DFT) within the generalized gradient approximation (GGA), including scalar relativistic effects and modelling the Pt(111) surface as a slab.
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Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabatic
Pablo Nieto,Pablo Nieto,E. Pijper,E. Pijper,Daniel Barredo,Daniel Barredo,Guillaume Laurent,Guillaume Laurent,Roar A. Olsen,Roar A. Olsen,Evert Jan Baerends,Evert Jan Baerends,Geert-Jan Kroes,Geert-Jan Kroes,Daniel Farías,Daniel Farías +15 more
TL;DR: Comparisons for in-plane and out-of-plane scattering and results for dissociative chemisorption in the same system show that for hydrogen-metal systems, reaction and diffractive scattering can be accurately described using the Born-Oppenheimer approximation.
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Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H-2+Pt(111) and H-2+Cu(100)
TL;DR: In this article, a corrugation-reducing procedure was applied to interpolate the six-dimensional (6D) potential energy surfaces for the H2/Pt(111) and H 2/Cu(100) systems from data obtained by density functional theory calculations.