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The atomic simulation environment — a python library for working with atoms
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(2017) The atomic simulation environment — a python library for working with atoms. Journal of Physics: Condensed Matter . doi:10.1088/1361-648X/aa680e
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WRAP_Larsen+et+al_2017_J._Phys.%3A_Condens._Matter.pdf - Accepted Version - Requires a PDF viewer. Download (4Mb) | Preview |
Official URL: http://dx.doi.org/10.1088/1361-648X/aa680e
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 | |||||||||||||||||||||
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| Subjects: | Q Science > QA Mathematics > QA76 Electronic computers. Computer science. Computer software Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science > 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 | |||||||||||||||||||||
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| Date of first compliant deposit: | 22 March 2017 | |||||||||||||||||||||
| DOI: | 10.1088/1361-648X/aa680e | |||||||||||||||||||||
| Status: | Peer Reviewed | |||||||||||||||||||||
| Publication Status: | Published | |||||||||||||||||||||
| Access rights to Published version: | Open Access | |||||||||||||||||||||
| 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) | |||||||||||||||||||||
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