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

TitleThe atomic simulation environment-a Python library for working with atoms
Publication TypeJournal Article
Year of Publication2017
AuthorsLarsen, A. H., Mortensen J. J., Blomqvist J., Castelli I. E., Christensen R., Dulak M., Friis J., Groves M. N., Hammer B., Hargus C., Hermes E. D., Jennings P. C., Jensen P. B., Kermode J., Kitchin J. R., Kolsbjerg E. L., Kubal J., Kaasbjerg K., Lysgaard S., Maronsson J. B., Maxson T., Olsen T., Pastewka L., Peterson A., Rostgaard C., Schiotz J., Schutt O., Strange M., Thygesen K. S., Vegge T., Vilhelmsen L., Walter M., Zeng Z., & Jacobsen K. W.
Keywordsdensity functional theory; electronic structure theory; molecular dynamics
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.

JournalJOURNAL OF PHYSICS-CONDENSED MATTER
Volume29
DOI10.1088/1361-648X/aa680e
Date PublishedJUL 12
Type of ArticleReview
Citation Key ISI:000403326100001