The AiiDA-KKR plugin and its application to high-throughput impurity embedding into a topological insulator
Abstract The ever increasing availability of supercomputing resources led computer-based materials science into a new era of high-throughput calculations. Recently, Pizzi et al. introduced the AiiDA framework that provides a way to automate calculations while allowing to store the full provenance of...
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| Auteurs principaux: | , , |
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| Format: | article |
| Langue: | EN |
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Nature Portfolio
2021
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| Sujets: | |
| Accès en ligne: | https://doaj.org/article/fe38b256144745348c68b38f01b9a662 |
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