J
Jakob Schiøtz
Researcher at Technical University of Denmark
Publications - 111
Citations - 12564
Jakob Schiøtz is an academic researcher from Technical University of Denmark. The author has contributed to research in topics: Nanocrystalline material & Deformation mechanism. The author has an hindex of 34, co-authored 104 publications receiving 10307 citations. Previous affiliations of Jakob Schiøtz include Washington University in St. Louis.
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Journal ArticleDOI
The Atomic Simulation Environment - A Python library for working with atoms
Ask Hjorth Larsen,Ask Hjorth Larsen,Jens Jørgen Mortensen,Jakob Blomqvist,Ivano E. Castelli,Rune Christensen,Marcin Dulak,Jesper Friis,Michael N. Groves,Bjørk Hammer,Cory Hargus,Eric D. Hermes,Paul C. Jennings,Peter Bjerre Jensen,James R. Kermode,John R. Kitchin,Esben L. Kolsbjerg,Joseph Kubal,Kristen Kaasbjerg,Steen Lysgaard,Jon Bergmann Maronsson,Tristan Maxson,Thomas Olsen,Lars Pastewka,Andrew A. Peterson,Carsten Rostgaard,Jakob Schiøtz,Ole Schütt,Mikkel Strange,Kristian Sommer Thygesen,Tejs Vegge,Lasse B. Vilhelmsen,Michael Walter,Zhenhua Zeng,Karsten Wedel Jacobsen +34 more
TL;DR: The atomic simulation environment (ASE) provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.
Journal ArticleDOI
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J. Enkovaara,Carsten Rostgaard,Jens Jørgen Mortensen,Jingzhe Chen,Marcin Dulak,Lara Ferrighi,Jeppe Gavnholt,Christian Glinsvad,V. Haikola,Heine Anton Hansen,Henrik H. Kristoffersen,Mikael Kuisma,Ask Hjorth Larsen,Lauri Lehtovaara,Mathias P. Ljungberg,Olga Lopez-Acevedo,Poul Georg Moses,Jussi Ojanen,Thomas Olsen,Vivien Gabriele Petzold,Nichols A. Romero,Jess Stausholm-Møller,Mikkel Strange,Georgios A. Tritsaris,Marco Vanin,Michael Walter,Bjørk Hammer,Hannu Häkkinen,Georg K. H. Madsen,Risto M. Nieminen,Jens K. Nørskov,Martti J. Puska,Tapio T. Rantala,Jakob Schiøtz,Kristian Sommer Thygesen,Karsten Wedel Jacobsen +35 more
TL;DR: This article presents the projector augmented-wave (PAW) method as implemented in the GPAW program package using a uniform real-space grid representation of the electronic wavefunctions and implements the two common formulations of TDDFT, namely the linear-response and the time propagation schemes.
Journal ArticleDOI
Softening of nanocrystalline metals at very small grain sizes
TL;DR: In this paper, the deformation of nanocrystalline copper has been studied and it is shown that the hardness and yield stress of the material typically increase with decreasing grain size, a phenomenon known as the reverse Hall-Petch effect.
Journal ArticleDOI
A Maximum in the Strength of Nanocrystalline Copper
TL;DR: Using molecular dynamics simulations with system sizes up to 100 million atoms to simulate plastic deformation of nanocrystalline copper, it is shown that the flow stress and thus the strength exhibit a maximum at a grain size of 10 to 15 nanometers.
Journal ArticleDOI
Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction
María Escudero-Escribano,María Escudero-Escribano,Paolo Malacrida,Martin Hangaard Hansen,Martin Hangaard Hansen,Ulrik Grønbjerg Vej-Hansen,Amado Velázquez-Palenzuela,Vladimir Tripkovic,Jakob Schiøtz,Jan Rossmeisl,Jan Rossmeisl,Ifan E. L. Stephens,Ifan E. L. Stephens,Ib Chorkendorff +13 more
TL;DR: It is demonstrated how the lanthanide contraction can be used to control strain effects and tune the activity, stability, and reactivity of these materials.