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LIBRIS Formathandbok  (Information om MARC21)
FältnamnIndikatorerMetadata
00006756naa a2200745 4500
001oai:DiVA.org:mau-1246
003SwePub
008200227s2017 | |||||||||||000 ||eng|
0247 a https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-12462 URI
0247 a https://doi.org/10.1088/1361-648X/aa680e2 DOI
040 a (SwePub)mau
041 a engb eng
042 9 SwePub
072 7a ref2 swepub-contenttype
072 7a for2 swepub-publicationtype
1001 a Hjorth Larsen, Asku 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, Spain4 aut
2451 0a The atomic simulation environment-a Python library for working with atoms
264 1b Institute of Physics Publishing (IOPP),c 2017
338 a print2 rdacarrier
520 a 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.
653 a density functional theory
653 a molecular dynamics
653 a electronic structure theory
653 a ASE
653 a Python
653 a simulation
653 a software
653 a DFT
7001 a Mortensen, Jens Jørgenu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Blomqvist, Jakobu Malmö högskola,Fakulteten för teknik och samhälle (TS)4 aut0 (Swepub:mau)ctjabl
7001 a Castelli, Ivano E.u Department of Chemistry, University of Copenhagen, Denmark4 aut
7001 a Christensen, Runeu Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Dulak, Marcinu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Friis, Jesperu SINTEF Materials and Chemistry, Norway4 aut
7001 a Groves, Michael N.u Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark4 aut
7001 a Hammer, Bjorku Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark4 aut
7001 a Hargus, Coryu School of Engineering, Brown University, Providence, RI, United States4 aut
7001 a Hermes, Eric D.u Theoretical Chemistry Institute, Department of Chemistry, University of Wisconsin-Madison, WI, United States4 aut
7001 a Jennings, Paul C.u Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Jensen, Peter Bjerreu Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Kermode, Jamesu Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, United Kingdom4 aut
7001 a Kitchin, John R.u Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, United States4 aut
7001 a Kolsbjerg, Esben Leonhardu Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark4 aut
7001 a Kubal, Josephu School of Chemical Engineering, Purdue University, West Lafayette, IN, United States4 aut
7001 a Kaasbjerg, Kristenu Department of Micro- and Nanotechnology, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Lysgaard, Steenu Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Maronsson, Jon Bergmannu Síminn, Reykjavík, Iceland4 aut
7001 a Maxson, Tristanu School of Chemical Engineering, Purdue University, West Lafayette, IN, United States4 aut
7001 a Olsen, Thomasu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Pastewka, Larsu Institute for Applied Materials - Computational Materials Science, Karlsruhe Institute of Technology, Germany4 aut
7001 a Peterson, Andrewu School of Engineering, Brown University, Providence, RI, United States4 aut
7001 a Rostgaard, Carstenu Department of Physics, Technical University of Denmark, Lyngby, Denmark; Netcompany IT and Business Consulting A/S, Copenhagen, Denmark4 aut
7001 a Schiøtz, Jakobu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Schutt, Oleu Nanoscale Simulations, ETH Zürich, Zürich, 8093, Switzerland4 aut
7001 a Strange, Mikkelu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Thygesen, Kristian S.u Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Vegge, Tejsu Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut
7001 a Vilhelmsen, Lasseu Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark4 aut
7001 a Walter, Michaelu Freiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg, Germany4 aut
7001 a Zeng, Zhenhuau School of Chemical Engineering, Purdue University, West Lafayette, IN, United States4 aut
7001 a Jacobsen, Karsten W.u Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut
7102 a 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, Spainb Department of Physics, Technical University of Denmark, Lyngby, Denmark4 org
7730 t Journal of Physicsd : Institute of Physics Publishing (IOPP)g 29:27q 29:27x 0953-8984x 1361-648X
8564 8u https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-1246
8564 8u https://doi.org/10.1088/1361-648X/aa680e

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