The atomic simulation environment-a Python library for working with atoms

Publication: Research - peer-reviewJournal article

DOI

  • Ask Hjorth Larsen
    Ask Hjorth LarsenUniversity of Barcelona, Barcelona
  • Jens Jorgen Mortensen
    Jens Jorgen MortensenCondensed Matter Phys & Chem DeptTech. Univ. of DenmarkTechnical University of Denmark
  • Jakob Blomqvist
    Jakob BlomqvistMalmo University Hospital
  • Ivano E. Castelli
    Ivano E. CastelliCopenhagen University Hospital, Copenhagen
  • Rune Christensen
    Rune ChristensenTech Univ Denmark, Technical University of Denmark, Dept Energy Convers & StorageTech. Univ. of DenmarkTechnical University of Denmark
  • Marcin Dulak
    Marcin DulakTechnical University of Denmark
  • Jesper Deleuran Friis
    Jesper Deleuran FriisSINTEF
  • Michael N. Groves
    Michael N. Groves
  • Bjork Hammer
  • Cory Hargus
    Cory HargusBrown University
  • Eric D. Hermes
    Eric D. HermesUniv Wisconsin, University of Wisconsin Milwaukee, University of Wisconsin System, Dept Phys
  • Paul C. Jennings
    Paul C. JenningsTechnical University of Denmark
  • Peter Bjerre Jensen
    Peter Bjerre JensenTech Univ Denmark, Technical University of Denmark, Dept Energy Convers & StorageTech. Univ. of DenmarkTechnical University of Denmark
  • James Kermode
    James KermodeWarwick Business School, Warwick University
  • John R. Kitchin
    John R. KitchinCarnegie Mellon University
  • Esben Leonhard Kolsbjerg
  • Joseph Kubal
    Joseph KubalPurdue Univ, Purdue University, Purdue University System, Dept Phys
  • Kristen Kaasbjerg
    Kristen KaasbjergTech Univ Denmark Prod Storvet, Dept Micro & NanotechnolTech. Univ. of DenmarkTechnical University of Denmark
  • Steen Lysgaard
    Steen LysgaardTechnical University of Denmark
  • Jon Bergmann Maronsson
    Jon Bergmann MaronssonSiminn
  • Tristan Maxson
    Tristan MaxsonPurdue Univ, Purdue University, Purdue University System, Dept Phys
  • Thomas Olsen
    Thomas OlsenCondensed Matter Phys & Chem DeptTech. Univ. of DenmarkTechnical University of Denmark
  • Lars Pastewka
    Lars PastewkaKarlsruhe Institute of Technology, Karlsruhe
  • Andrew T Peterson
    Andrew T PetersonBrown University
  • Carsten Rostgaard
    Carsten RostgaardNetco IT & Business Consulting AS
  • Jakob Schiotz
    Jakob SchiotzTechnical University of Denmark
  • Ole Schutt
    Ole SchuttETH Zürich (Swiss Federal Institute of Technology)
  • Mikkel Strange
    Mikkel StrangeTechnical University of Denmark
  • Kristian S. Thygesen
    Kristian S. ThygesenCondensed Matter Phys & Chem DeptTech. Univ. of DenmarkTechnical University of Denmark
  • Tejs Vegge
    Tejs VeggeTechnical University of Denmark
  • Lasse Vilhelmsen
    Lasse Vilhelmsen
  • Michael Walter
    Michael WalterFreiburg University
  • Zhenhua Zeng
    Zhenhua ZengPurdue Univ, Purdue University, Purdue University System, Dept Phys
  • Karsten W. Jacobsen
    Karsten W. JacobsenTechnical University of Denmark
Original languageEnglish
Article number273002
JournalJournal of Physics: Condensed Matter
Volume29
Issue number27
Number of pages30
ISSN0953-8984
DOIs
StatePublished - 7 Jun 2017

    Keywords

  • density functional theory, molecular dynamics, electronic structure theory, DENSITY-FUNCTIONAL THEORY, MINIMUM ENERGY PATHS, ELASTIC BAND METHOD, MOLECULAR-DYNAMICS, GENETIC ALGORITHMS, SADDLE-POINTS, ELECTRONIC-STRUCTURE, GLOBAL OPTIMIZATION, CRYSTAL-STRUCTURE, METAL-CATALYSTS

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