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

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

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Publication Article, review peer-reviewed scientific
Title The atomic simulation environment-a Python library for working with atoms
Author Hjorth Larsen, Ask ; Mortensen, Jens Jorgen ; Blomqvist, Jakob ; Castelli, Ivano E. ; Christensen, Rune ; Dulak, Marcin ; Friis, Jesper ; Groves, Michael N. ; Hammer, Bjork ; Hargus, Cory ; Hermes, Eric D. ; Jennings, Paul C. ; Jensen, Peter Bjerre ; Kermode, James ; Kitchin, John R. ; Kolsbjerg, Esben Leonhard ; Kubal, Joseph ; Kaasbjerg, Kristen ; Lysgaard, Steen ; Maronsson, Jon Bergmann ; Maxson, Tristan ; Olsen, Thomas ; Pastewka, Lars ; Peterson, Andrew ; Rostgaard, Carsten ; Schiotz, Jakob ; Schutt, Ole ; Strange, Mikkel ; Thygesen, Kristian S. ; Vegge, Tejs ; Vilhelmsen, Lasse ; Walter, Michael ; Zeng, Zhenhua ; Jacobsen, Karsten W.
Date 2017
English 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 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.
DOI https://doi.org/10.1088/1361-648X/aa680e (link to publisher's fulltext.)
Publisher IOP Publishing
Host/Issue Journal of Physics Condensed Matter;27
Volume 29
ISSN 0953-8984
Pages 273002
Language eng (iso)
Subject density functional theory
molecular dynamics
electronic structure theory
ASE
Python
simulation
software
DFT
Humanities/Social Sciences
Research Subject Categories::NATURAL SCIENCES
Handle http://hdl.handle.net/2043/23629 Permalink to this page
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