Details

Autor(en) / Beteiligte

• Hjorth Larsen, Ask
• Jørgen Mortensen, Jens
• Blomqvist, Jakob
• Castelli, Ivano E
• Christensen, Rune
• Du ak, Marcin
• Friis, Jesper
• Groves, Michael N
• Hammer, Bjørk
• Hargus, Cory
• Hermes, Eric D
• Jennings, Paul C
• Bjerre Jensen, Peter
• Kermode, James
• Kitchin, John R
• Leonhard Kolsbjerg, Esben
• Kubal, Joseph
• Kaasbjerg, Kristen
• Lysgaard, Steen
• Bergmann Maronsson, Jón
• Maxson, Tristan
• Olsen, Thomas
• Pastewka, Lars
• Peterson, Andrew
• Rostgaard, Carsten
• Schiøtz, Jakob
• Schütt, Ole
• Strange, Mikkel
• Thygesen, Kristian S
• Vegge, Tejs
• Vilhelmsen, Lasse
• Walter, Michael
• Zeng, Zhenhua
• Jacobsen, Karsten W

Titel

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

Ist Teil von

• Journal of physics. Condensed matter, 2017-07, Vol.29 (27), p.273002-273002

Ort / Verlag

England: IOP Publishing

Erscheinungsjahr

2017

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.