Sökning: onr:"swepub:oai:DiVA.org:mau-1246" > The atomic simulati...
Fältnamn | Indikatorer | Metadata |
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000 | 06756naa a2200745 4500 | |
001 | oai:DiVA.org:mau-1246 | |
003 | SwePub | |
008 | 200227s2017 | |||||||||||000 ||eng| | |
024 | 7 | a https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-12462 URI |
024 | 7 | a https://doi.org/10.1088/1361-648X/aa680e2 DOI |
040 | a (SwePub)mau | |
041 | a engb eng | |
042 | 9 SwePub | |
072 | 7 | a ref2 swepub-contenttype |
072 | 7 | a for2 swepub-publicationtype |
100 | 1 | 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 |
245 | 1 0 | a The atomic simulation environment-a Python library for working with atoms |
264 | 1 | b 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 | |
700 | 1 | a Mortensen, Jens Jørgenu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Blomqvist, Jakobu Malmö högskola,Fakulteten för teknik och samhälle (TS)4 aut0 (Swepub:mau)ctjabl |
700 | 1 | a Castelli, Ivano E.u Department of Chemistry, University of Copenhagen, Denmark4 aut |
700 | 1 | a Christensen, Runeu Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Dulak, Marcinu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Friis, Jesperu SINTEF Materials and Chemistry, Norway4 aut |
700 | 1 | a Groves, Michael N.u Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark4 aut |
700 | 1 | a Hammer, Bjorku Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark4 aut |
700 | 1 | a Hargus, Coryu School of Engineering, Brown University, Providence, RI, United States4 aut |
700 | 1 | a Hermes, Eric D.u Theoretical Chemistry Institute, Department of Chemistry, University of Wisconsin-Madison, WI, United States4 aut |
700 | 1 | a Jennings, Paul C.u Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Jensen, Peter Bjerreu Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Kermode, Jamesu Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, United Kingdom4 aut |
700 | 1 | a Kitchin, John R.u Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, United States4 aut |
700 | 1 | a Kolsbjerg, Esben Leonhardu Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark4 aut |
700 | 1 | a Kubal, Josephu School of Chemical Engineering, Purdue University, West Lafayette, IN, United States4 aut |
700 | 1 | a Kaasbjerg, Kristenu Department of Micro- and Nanotechnology, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Lysgaard, Steenu Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Maronsson, Jon Bergmannu Síminn, Reykjavík, Iceland4 aut |
700 | 1 | a Maxson, Tristanu School of Chemical Engineering, Purdue University, West Lafayette, IN, United States4 aut |
700 | 1 | a Olsen, Thomasu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Pastewka, Larsu Institute for Applied Materials - Computational Materials Science, Karlsruhe Institute of Technology, Germany4 aut |
700 | 1 | a Peterson, Andrewu School of Engineering, Brown University, Providence, RI, United States4 aut |
700 | 1 | a Rostgaard, Carstenu Department of Physics, Technical University of Denmark, Lyngby, Denmark; Netcompany IT and Business Consulting A/S, Copenhagen, Denmark4 aut |
700 | 1 | a Schiøtz, Jakobu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Schutt, Oleu Nanoscale Simulations, ETH Zürich, Zürich, 8093, Switzerland4 aut |
700 | 1 | a Strange, Mikkelu Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Thygesen, Kristian S.u Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Vegge, Tejsu Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark4 aut |
700 | 1 | a Vilhelmsen, Lasseu Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark4 aut |
700 | 1 | a Walter, Michaelu Freiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg, Germany4 aut |
700 | 1 | a Zeng, Zhenhuau School of Chemical Engineering, Purdue University, West Lafayette, IN, United States4 aut |
700 | 1 | a Jacobsen, Karsten W.u Department of Physics, Technical University of Denmark, Lyngby, Denmark4 aut |
710 | 2 | 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 |
773 | 0 | t Journal of Physicsd : Institute of Physics Publishing (IOPP)g 29:27q 29:27x 0953-8984x 1361-648X |
856 | 4 8 | u https://urn.kb.se/resolve?urn=urn:nbn:se:mau:diva-1246 |
856 | 4 8 | u https://doi.org/10.1088/1361-648X/aa680e |
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