期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 29, 期 27, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/aa680e
关键词
density functional theory; molecular dynamics; electronic structure theory
资金
- European Union's Horizon research and innovation program [676580]
- VILLUM FONDEN [9455]
- Deutsche Forschungsgemeinschaft [PA2023/2]
- UK Engineering and Physical Sciences Research Council [EP/L014742/1, EP/L027682/1, EP/P002188/1]
- Novel Materials Discovery (NOMAD) Laboratory, a European Center of Excellence
- EPSRC [EP/P002188/1, EP/L027682/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/L027682/1, EP/L014742/1, EP/P002188/1] Funding Source: researchfish
- Villum Fonden [00009455] Funding Source: researchfish
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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