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

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  • Ask Hjorth Larsen, University of Barcelona, Barcelona
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  • Jens Jorgen Mortensen, Condensed Matter Phys & Chem Dept, Tech. Univ. of Denmark, Danmarks Tekniske Universitet
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  • Jakob Blomqvist, Malmo University Hospital
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  • Ivano E. Castelli, Københavns Universitet
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  • Rune Christensen, Tech Univ Denmark, Technical University of Denmark, Dept Energy Convers & Storage, Tech. Univ. of Denmark, Danmarks Tekniske Universitet
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  • Marcin Dulak, Danmarks Tekniske Universitet
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  • Jesper Deleuran Friis, SINTEF
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  • Michael N. Groves
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  • Bjork Hammer
  • Cory Hargus, Brown University
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  • Eric D. Hermes, Univ Wisconsin, University of Wisconsin Milwaukee, University of Wisconsin System, Dept Phys
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  • Paul C. Jennings, Danmarks Tekniske Universitet
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  • Peter Bjerre Jensen, Tech Univ Denmark, Technical University of Denmark, Dept Energy Convers & Storage, Tech. Univ. of Denmark, Danmarks Tekniske Universitet
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  • James Kermode, Warwick Business School, Warwick University
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  • John R. Kitchin, Carnegie Mellon University
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  • Esben Leonhard Kolsbjerg
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  • Joseph Kubal, Purdue Univ, Purdue University, Purdue University System, Dept Phys
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  • Kristen Kaasbjerg, Tech Univ Denmark Prod Storvet, Dept Micro & Nanotechnol, Tech. Univ. of Denmark, Danmarks Tekniske Universitet
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  • Steen Lysgaard, Danmarks Tekniske Universitet
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  • Jon Bergmann Maronsson, Siminn
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  • Tristan Maxson, Purdue Univ, Purdue University, Purdue University System, Dept Phys
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  • Thomas Olsen, Condensed Matter Phys & Chem Dept, Tech. Univ. of Denmark, Danmarks Tekniske Universitet
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  • Lars Pastewka, Karlsruhe Institute of Technology, Karlsruhe
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  • Andrew T Peterson, Brown University
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  • Carsten Rostgaard, Netco IT & Business Consulting AS
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  • Jakob Schiotz, Danmarks Tekniske Universitet
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  • Ole Schutt, ETH Zürich (Swiss Federal Institute of Technology)
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  • Mikkel Strange, Danmarks Tekniske Universitet
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  • Kristian S. Thygesen, Condensed Matter Phys & Chem Dept, Tech. Univ. of Denmark, Danmarks Tekniske Universitet
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  • Tejs Vegge, Danmarks Tekniske Universitet
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  • Lasse Vilhelmsen
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  • Michael Walter, Freiburg University
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  • Zhenhua Zeng, Purdue Univ, Purdue University, Purdue University System, Dept Phys
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  • Karsten W. Jacobsen, Danmarks Tekniske Universitet

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.

OriginalsprogEngelsk
Artikelnummer273002
TidsskriftJournal of Physics: Condensed Matter
Vol/bind29
Nummer27
Antal sider30
ISSN0953-8984
DOI
StatusUdgivet - 7 jun. 2017

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