The atomic simulation environment-a Python library for working with atoms
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
Mortensen, Jens Jørgen (författare)
Department of Physics, Technical University of Denmark, Lyngby, Denmark
Blomqvist, Jakob (författare)
Malmö högskola,Fakulteten för teknik och samhälle (TS)
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)
2017-06-07
2017
Engelska.
Ingår i: Journal of Physics. - : Institute of Physics Publishing (IOPP). - 0953-8984 .- 1361-648X. ; 29:27
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.