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

Abstract

Abstract 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 simula- tions. 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.
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Category

Academic literature review

Language

English

Author(s)

  • 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 Kermode
  • John R. Kitchin
  • Esben Leonhard Kolsbjerg
  • Joseph Kubal
  • Kristen Kaasbjerg
  • Steen Lysgaard
  • Jón Bergmann Maronsson
  • Tristan Maxson
  • Thomas Olsen
  • Lars Pastewka
  • Andrew Peterson
  • Carsten Rostgaard
  • Jakob Schiøtz
  • Ole Schütt
  • Mikkel Strange
  • Kristian S. Thygesen
  • Tejs Vegge
  • Lasse Vilhelmsen
  • Michael N. Walter
  • Zhenhua Zeng
  • Karsten Wedel Jacobsen

Affiliation

  • SINTEF Industry / Materials and Nanotechnology
  • Aarhus University
  • Technical University of Denmark
  • University of Copenhagen
  • Iceland
  • Malmö University
  • University of the Basque Country
  • University of Barcelona
  • University of Warwick
  • Swiss Federal Institute of Technology Zürich
  • University of Freiburg
  • Karlsruhe Institute of Technology
  • Purdue University
  • Carnegie Mellon University
  • Brown University

Year

2017

Published in

Journal of Physics: Condensed Matter

ISSN

0953-8984

Volume

29:273002

Issue

27

Page(s)

1 - 31

View this publication at Norwegian Research Information Repository