TY - JOUR
T1 - The atomic simulation environment-a Python library for working with atoms
JF - JOURNAL OF PHYSICS-CONDENSED MATTER
Y1 - 2017
A1 - Larsen, Ask Hjorth
A1 - Mortensen, Jens Jorgen
A1 - Blomqvist, Jakob
A1 - Castelli, Ivano E.
A1 - Christensen, Rune
A1 - Dulak, Marcin
A1 - Friis, Jesper
A1 - Groves, Michael N.
A1 - Hammer, Bjork
A1 - Hargus, Cory
A1 - Hermes, Eric D.
A1 - Jennings, Paul C.
A1 - Jensen, Peter Bjerre
A1 - Kermode, James
A1 - Kitchin, John R.
A1 - Kolsbjerg, Esben Leonhard
A1 - Kubal, Joseph
A1 - Kaasbjerg, Kristen
A1 - Lysgaard, Steen
A1 - Maronsson, Jon Bergmann
A1 - Maxson, Tristan
A1 - Olsen, Thomas
A1 - Pastewka, Lars
A1 - Peterson, Andrew
A1 - Rostgaard, Carsten
A1 - Schiotz, Jakob
A1 - Schutt, Ole
A1 - Strange, Mikkel
A1 - Thygesen, Kristian S.
A1 - Vegge, Tejs
A1 - Vilhelmsen, Lasse
A1 - Walter, Michael
A1 - Zeng, Zhenhua
A1 - Jacobsen, Karsten W.
KW - density functional theory
KW - electronic structure theory
KW - molecular dynamics
AB - 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.
PB - IOP PUBLISHING LTD
CY - TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
VL - 29
ER -