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

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

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...

Full description

Saved in:
Bibliographic Details
Published in:Journal of physics. Condensed matter 2017-07, Vol.29 (27), p.273002-273002
Main Authors: 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
Format: Article
Language:eng
Subjects:
ASE
density functional theory
DFT
electronic structure theory
molecular dynamics
Python
simulation
software
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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.
ISSN:0953-8984
1361-648X
1361-648X