The atomic simulation environment—a Python library for working with atoms
Ask Hjorth LarsenNano-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, SpainJens Jørgen MortensenDepartment of Physics, Technical University of Denmark, Lyngby, DenmarkJakob BlomqvistFaculty of Technology and Society, Malmö University, SwedenIvano E. CastelliDepartment of Chemistry, University of Copenhagen, DenmarkRune ChristensenDepartment of Energy Conversion and Storage, Technical University of Denmark, Lyngby, DenmarkMarcin DułakDepartment of Physics, Technical University of Denmark, Lyngby, DenmarkJesper FriisSINTEF Materials and Chemistry, NorwayMichael N. GrovesInterdisciplinary Nanoscience Center (iNANO), Department of Physics and Astronomy, Aarhus University, DenmarkBjørk HammerInterdisciplinary Nanoscience Center (iNANO), Department of Physics and Astronomy, Aarhus University, DenmarkCory HargusSchool of Engineering, Brown University, Providence, RI, United States of AmericaEric HermesTheoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, WI, United States of AmericaPaul C. JenningsDepartment of Energy Conversion and Storage, Technical University of Denmark, Lyngby, DenmarkPeter Bjerre JensenDepartment of Energy Conversion and Storage, Technical University of Denmark, Lyngby, DenmarkJames R. KermodeWarwick Centre for Predictive Modelling, School of Engineering, University of Warwick, United KingdomJohn R. KitchinDepartment of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA, United States of AmericaEsben L. KolsbjergInterdisciplinary Nanoscience Center (iNANO), Department of Physics and Astronomy, Aarhus University, DenmarkJoseph KubalSchool of Chemical Engineering, Purdue University, West Lafayette, IN, United States of AmericaKristen KaasbjergDepartment of Micro- and Nanotechnology, Technical University of Denmark, Lyngby, DenmarkSteen LysgaardDepartment of Energy Conversion and Storage, Technical University of Denmark, Lyngby, DenmarkJón Bergmann MaronssonTristan MaxsonSchool of Chemical Engineering, Purdue University, West Lafayette, IN, United States of AmericaThomas OlsenDepartment of Physics, Technical University of Denmark, Lyngby, DenmarkLars PastewkaInstitute for Applied Materials—Computational Materials Science, Karlsruhe Institute of Technology, GermanyAndrew A. PetersonSchool of Engineering, Brown University, Providence, RI, United States of AmericaC. RostgaardDepartment of Physics, Technical University of Denmark, Lyngby, DenmarkJakob SchiøtzDepartment of Physics, Technical University of Denmark, Lyngby, DenmarkOle SchüttNanoscale Simulations, ETH Zürich, 8093 Zürich, SwitzerlandMikkel StrangeDepartment of Physics, Technical University of Denmark, Lyngby, DenmarkKristian S. ThygesenDepartment of Physics, Technical University of Denmark, Lyngby, DenmarkTejs VeggeDepartment of Energy Conversion and Storage, Technical University of Denmark, Lyngby, DenmarkLasse B. VilhelmsenInterdisciplinary Nanoscience Center (iNANO), Department of Physics and Astronomy, Aarhus University, DenmarkMichael WalterFreiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg, GermanyZhenhua ZengSchool of Chemical Engineering, Purdue University, West Lafayette, IN, United States of AmericaKarsten W. JacobsenDepartment of Physics, Technical University of Denmark, Lyngby, Denmark
2017en
ABI
Аннотация
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.
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