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The atomic simulation environment — a python library for working with atoms

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Larsen, Ask, Mortensen, Jens, Blomqvist, Jakob, Castelli, Ivano, Christensen, Rune, Dulak, Marcin, Friis, Jesper, Groves, Michael, Hammer, Bjork, Hargus, Cory et al.
(2017) The atomic simulation environment — a python library for working with atoms. Journal of Physics: Condensed Matter . doi:10.1088/1361-648X/aa680e ISSN 0953-8984.

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Official URL: http://dx.doi.org/10.1088/1361-648X/aa680e

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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.

Item Type: Journal Article
Subjects: Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software
Q Science > QC Physics
Q Science > QD Chemistry
Divisions: Faculty of Science, Engineering and Medicine > Engineering > Engineering
Library of Congress Subject Headings (LCSH): Python (Computer program language), Atoms -- Computer simulation, Molecular dynamics -- Computer simulation, Density functionals
Journal or Publication Title: Journal of Physics: Condensed Matter
Publisher: Institute of Physics Publishing Ltd.
ISSN: 0953-8984
Official Date: 2017
Dates:
DateEvent
2017Published
21 March 2017Available
21 March 2017Accepted
13 December 2016Submitted
DOI: 10.1088/1361-648X/aa680e
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Open Access (Creative Commons)
Date of first compliant deposit: 22 March 2017
Date of first compliant Open Access: 21 March 2018
Funder: Engineering and Physical Sciences Research Council (EPSRC), Horizon 2020 (European Commission) (H2020), Velux Foundation, Deutsche Forschungsgemeinschaft (DFG)
Grant number: 676580 (H2020) ; 9455 (Velux) ; PA2023/2 (DFG) ; EP/L014742/1(EPSRC) ; EP/L027682/1 (EPSRC); EP/P002188/1(EPSRC)
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
EP/L014742/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/L027682/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
EP/P002188/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
676580[ERC] Horizon 2020 Framework Programmehttp://dx.doi.org/10.13039/100010661
9455Velux FoundationUNSPECIFIED
PA2023/2[DFG] Deutsche Forschungsgemeinschafthttp://dx.doi.org/10.13039/501100001659

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