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The atomic simulati...
The atomic simulation environment-a Python library for working with atoms
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- Hjorth Larsen, Ask (författare)
- 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, Spain
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- Mortensen, Jens Jørgen (författare)
- Department of Physics, Technical University of Denmark, Lyngby, Denmark
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- Blomqvist, Jakob (författare)
- Malmö högskola,Fakulteten för teknik och samhälle (TS)
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- Castelli, Ivano E. (författare)
- Department of Chemistry, University of Copenhagen, Denmark
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- Christensen, Rune (författare)
- Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
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- Dulak, Marcin (författare)
- Department of Physics, Technical University of Denmark, Lyngby, Denmark
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- Friis, Jesper (författare)
- SINTEF Materials and Chemistry, Norway
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- Groves, Michael N. (författare)
- Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark
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- Hammer, Bjork (författare)
- Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark
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- Hargus, Cory (författare)
- School of Engineering, Brown University, Providence, RI, United States
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- Hermes, Eric D. (författare)
- Theoretical Chemistry Institute, Department of Chemistry, University of Wisconsin-Madison, WI, United States
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- Jennings, Paul C. (författare)
- Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
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- Jensen, Peter Bjerre (författare)
- Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
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- Kermode, James (författare)
- Warwick Centre for Predictive Modelling, School of Engineering, University of Warwick, United Kingdom
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- Kitchin, John R. (författare)
- Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, United States
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- Kolsbjerg, Esben Leonhard (författare)
- Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark
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- Kubal, Joseph (författare)
- School of Chemical Engineering, Purdue University, West Lafayette, IN, United States
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- Kaasbjerg, Kristen (författare)
- Department of Micro- and Nanotechnology, Technical University of Denmark, Lyngby, Denmark
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- Lysgaard, Steen (författare)
- Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
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- Maronsson, Jon Bergmann (författare)
- Síminn, Reykjavík, Iceland
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- Maxson, Tristan (författare)
- School of Chemical Engineering, Purdue University, West Lafayette, IN, United States
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- Olsen, Thomas (författare)
- Department of Physics, Technical University of Denmark, Lyngby, Denmark
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- Pastewka, Lars (författare)
- Institute for Applied Materials - Computational Materials Science, Karlsruhe Institute of Technology, Germany
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- Peterson, Andrew (författare)
- School of Engineering, Brown University, Providence, RI, United States
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- Rostgaard, Carsten (författare)
- Department of Physics, Technical University of Denmark, Lyngby, Denmark; Netcompany IT and Business Consulting A/S, Copenhagen, Denmark
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- Schiøtz, Jakob (författare)
- Department of Physics, Technical University of Denmark, Lyngby, Denmark
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- Schutt, Ole (författare)
- Nanoscale Simulations, ETH Zürich, Zürich, 8093, Switzerland
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- Strange, Mikkel (författare)
- Department of Physics, Technical University of Denmark, Lyngby, Denmark
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- Thygesen, Kristian S. (författare)
- Department of Physics, Technical University of Denmark, Lyngby, Denmark
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- Vegge, Tejs (författare)
- Department of Energy Conversion and Storage, Technical University of Denmark, Lyngby, Denmark
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- Vilhelmsen, Lasse (författare)
- Interdisciplinary Nanoscience Center (INANO), Department of Physics and Astronomy, Aarhus University, Denmark
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- Walter, Michael (författare)
- Freiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg, Germany
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- Zeng, Zhenhua (författare)
- School of Chemical Engineering, Purdue University, West Lafayette, IN, United States
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- Jacobsen, Karsten W. (författare)
- Department of Physics, Technical University of Denmark, Lyngby, Denmark
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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, Spain Department of Physics, Technical University of Denmark, Lyngby, Denmark (creator_code:org_t)
- Institute of Physics Publishing (IOPP), 2017
- 2017
- Engelska.
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Ingår i: Journal of Physics. - : Institute of Physics Publishing (IOPP). - 0953-8984 .- 1361-648X. ; 29:27
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Nyckelord
- density functional theory
- molecular dynamics
- electronic structure theory
- ASE
- Python
- simulation
- software
- DFT
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Hjorth Larsen, A ...
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Mortensen, Jens ...
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Blomqvist, Jakob
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Castelli, Ivano ...
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Christensen, Run ...
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Dulak, Marcin
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Friis, Jesper
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Groves, Michael ...
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Hammer, Bjork
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Hargus, Cory
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Hermes, Eric D.
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Jennings, Paul C ...
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Jensen, Peter Bj ...
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Kermode, James
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Kitchin, John R.
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Kolsbjerg, Esben ...
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Kubal, Joseph
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Kaasbjerg, Krist ...
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Lysgaard, Steen
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Maronsson, Jon B ...
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Maxson, Tristan
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Olsen, Thomas
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Pastewka, Lars
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Peterson, Andrew
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Rostgaard, Carst ...
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Schiøtz, Jakob
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Schutt, Ole
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Strange, Mikkel
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Thygesen, Kristi ...
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Vegge, Tejs
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Vilhelmsen, Lass ...
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Walter, Michael
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Zeng, Zhenhua
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Jacobsen, Karste ...
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Journal of Physi ...
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Malmö universitet