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The atomic simulation environment-a Python library for working with atoms
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, Spain.
Department of Physics, Technical University of Denmark, Lyngby, Denmark.
Malmö högskola, Faculty of Technology and Society (TS).
Department of Chemistry, University of Copenhagen, Denmark.
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2017 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 29, no 27, article id 273002Article, review/survey (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Institute of Physics Publishing (IOPP), 2017. Vol. 29, no 27, article id 273002
Keywords [en]
density functional theory, molecular dynamics, electronic structure theory, ASE, Python, simulation, software, DFT
National Category
Natural Sciences
Identifiers
URN: urn:nbn:se:mau:diva-1246DOI: 10.1088/1361-648X/aa680eISI: 000403326100001PubMedID: 28323250Scopus ID: 2-s2.0-85020832059Local ID: 23629OAI: oai:DiVA.org:mau-1246DiVA, id: diva2:1397961
Available from: 2020-02-27 Created: 2020-02-27 Last updated: 2024-06-18Bibliographically approved

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Blomqvist, Jakob

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