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  • Hjorth Larsen, AskNano-bio Spectroscopy Group and ETSF Scientific Development Centre, Universidad del País Vasco UPV/EHU, San Sebastián, Spain. Dept. de Ciència de Materials i Química Física & IQTCUB, Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, Spain (author)

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

  • Article/chapterEnglish2017

Publisher, publication year, extent ...

  • Institute of Physics Publishing (IOPP),2017
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:mau-1246
  • https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-1246URI
  • https://doi.org/10.1088/1361-648X/aa680eDOI

Supplementary language notes

  • Language:English
  • Summary in:English

Part of subdatabase

Classification

  • Subject category:ref swepub-contenttype
  • Subject category:for swepub-publicationtype

Notes

  • The atomic simulation environment (ASE) is a software package written in the Python programming language with the aim of setting up, steering, and analyzing atomistic simulations. In ASE, tasks are fully scripted in Python. The powerful syntax of Python combined with the NumPy array library make it possible to perform very complex simulation tasks. For example, a sequence of calculations may be performed with the use of a simple 'for-loop' construction. Calculations of energy, forces, stresses and other quantities are performed through interfaces to many external electronic structure codes or force fields using a uniform interface. On top of this calculator interface, ASE provides modules for performing many standard simulation tasks such as structure optimization, molecular dynamics, handling of constraints and performing nudged elastic band calculations.

Subject headings and genre

  • density functional theory
  • molecular dynamics
  • electronic structure theory
  • ASE
  • Python
  • simulation
  • software
  • DFT

Added entries (persons, corporate bodies, meetings, titles ...)

  • Mortensen, Jens JørgenDepartment of Physics, Technical University of Denmark, Lyngby, Denmark (author)
  • Blomqvist, JakobMalmö högskola,Fakulteten för teknik och samhälle (TS)(Swepub:mau)ctjabl (author)
  • Castelli, Ivano E.Department of Chemistry, University of Copenhagen, Denmark (author)
  • Christensen, RuneDepartment of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark (author)
  • Dulak, MarcinDepartment of Physics, Technical University of Denmark, Lyngby, Denmark (author)
  • Friis, JesperSINTEF Materials and Chemistry, Norway (author)
  • Groves, Michael N.Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark (author)
  • Hammer, BjorkInterdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark (author)
  • Hargus, CorySchool of Engineering, Brown University, Providence, RI, United States (author)
  • Hermes, Eric D.Theoretical Chemistry Institute, Department of Chemistry, University of Wisconsin-Madison, WI, United States (author)
  • Jennings, Paul C.Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark (author)
  • Jensen, Peter BjerreDepartment of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark (author)
  • Kermode, JamesWarwick Centre for Predictive Modelling, School of Engineering, University of Warwick, United Kingdom (author)
  • Kitchin, John R.Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, United States (author)
  • Kolsbjerg, Esben LeonhardInterdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark (author)
  • Kubal, JosephSchool of Chemical Engineering, Purdue University, West Lafayette, IN, United States (author)
  • Kaasbjerg, KristenDepartment of Micro- and Nanotechnology, Technical University of Denmark, Lyngby, Denmark (author)
  • Lysgaard, SteenDepartment of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark (author)
  • Maronsson, Jon BergmannSíminn, Reykjavík, Iceland (author)
  • Maxson, TristanSchool of Chemical Engineering, Purdue University, West Lafayette, IN, United States (author)
  • Olsen, ThomasDepartment of Physics, Technical University of Denmark, Lyngby, Denmark (author)
  • Pastewka, LarsInstitute for Applied Materials - Computational Materials Science, Karlsruhe Institute of Technology, Germany (author)
  • Peterson, AndrewSchool of Engineering, Brown University, Providence, RI, United States (author)
  • Rostgaard, CarstenDepartment of Physics, Technical University of Denmark, Lyngby, Denmark; Netcompany IT and Business Consulting A/S, Copenhagen, Denmark (author)
  • Schiøtz, JakobDepartment of Physics, Technical University of Denmark, Lyngby, Denmark (author)
  • Schutt, OleNanoscale Simulations, ETH Zürich, Zürich, 8093, Switzerland (author)
  • Strange, MikkelDepartment of Physics, Technical University of Denmark, Lyngby, Denmark (author)
  • Thygesen, Kristian S.Department of Physics, Technical University of Denmark, Lyngby, Denmark (author)
  • Vegge, TejsDepartment of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark (author)
  • Vilhelmsen, LasseInterdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark (author)
  • Walter, MichaelFreiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg, Germany (author)
  • Zeng, ZhenhuaSchool of Chemical Engineering, Purdue University, West Lafayette, IN, United States (author)
  • Jacobsen, Karsten W.Department of Physics, Technical University of Denmark, Lyngby, Denmark (author)
  • Nano-bio Spectroscopy Group and ETSF Scientific Development Centre, Universidad del País Vasco UPV/EHU, San Sebastián, Spain. Dept. de Ciència de Materials i Química Física & IQTCUB, Universitat de Barcelona, c/ Martí i Franquès 1, 08028 Barcelona, SpainDepartment of Physics, Technical University of Denmark, Lyngby, Denmark (creator_code:org_t)

Related titles

  • In:Journal of Physics: Institute of Physics Publishing (IOPP)29:270953-89841361-648X

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