The Atomic Simulation Environment - A Python library for working with atoms

Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano Eligio Castelli, Rune Christensen, Marcin Dulak, Jesper Friis, Michael Groves, Bjørk Hammer, Cory Hargus, Eric Hermes, Paul C. Jennings, Peter Bjerre Jensen, James Kermode, John Kitchin, Esben Kolsbjerg, Joseph Kubal, Kristen Kaasbjerg, Steen Lysgaard, Jon Bergmann MaronssonTristan Maxson, Thomas Olsen, Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Schütt, Mikkel Strange, Kristian Sommer Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael Walter, Zhenhua Zeng, Karsten Wedel Jacobsen

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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 simula- tions. 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.
Original languageEnglish
Article number273002
JournalJournal of Physics: Condensed Matter
Volume29
Number of pages30
ISSN0953-8984
DOIs
Publication statusPublished - 2017

Keywords

  • Density functional theory
  • Molecular dynamics
  • Electronic structure theory

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