New chemical understanding with the help of automation and highthroughput computations
- High-throughput computations are nowadays an established way to suggest new candidate materials for applications to experimentalists. Due to new packages for automation and access to databases of computed materials properties, these studies became more and more complex over the last years. Besides suggesting new candidate materials for applications, they also offer a way to understanding the materials properties based on chemical bonds. For example, we have recently used orbital-based bonding analysis to understand the results of high-throughput studies for spintronic materials, ferroelectric materials and photovoltaic materials in detail. To do so, we have developed Python tools for high-throughput bonding analysis with the programs VASP and Lobster (see www.cohp.de). They are based on the Python packages pymatgen, atomate, and custodian. This implementation will be discussed within the talk. We also expect that these tools offer possibilities to arrive at new descriptors based onHigh-throughput computations are nowadays an established way to suggest new candidate materials for applications to experimentalists. Due to new packages for automation and access to databases of computed materials properties, these studies became more and more complex over the last years. Besides suggesting new candidate materials for applications, they also offer a way to understanding the materials properties based on chemical bonds. For example, we have recently used orbital-based bonding analysis to understand the results of high-throughput studies for spintronic materials, ferroelectric materials and photovoltaic materials in detail. To do so, we have developed Python tools for high-throughput bonding analysis with the programs VASP and Lobster (see www.cohp.de). They are based on the Python packages pymatgen, atomate, and custodian. This implementation will be discussed within the talk. We also expect that these tools offer possibilities to arrive at new descriptors based on chemical bonds for materials properties.…
Autor*innen: | Janine GeorgeORCiD |
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Dokumenttyp: | Vortrag |
Veröffentlichungsform: | Präsentation |
Sprache: | Englisch |
Jahr der Erstveröffentlichung: | 2021 |
Organisationseinheit der BAM: | 6 Materialchemie |
6 Materialchemie / 6.0 Abteilungsleitung und andere | |
DDC-Klassifikation: | Technik, Medizin, angewandte Wissenschaften / Ingenieurwissenschaften / Ingenieurwissenschaften und zugeordnete Tätigkeiten |
Freie Schlagwörter: | Automation; DFT; High-throughput computations |
Themenfelder/Aktivitätsfelder der BAM: | Material |
Material / Materialdesign | |
Veranstaltung: | High-throughput workflows for materials science with the Atomic Simulation Environment (ASE) and Fireworks |
Veranstaltungsort: | Lyngby, Denmark |
Beginndatum der Veranstaltung: | 15. November 2021 |
Enddatum der Veranstaltung: | 19. November 2021 |
Verfügbarkeit des Dokuments: | Datei im Netzwerk der BAM verfügbar ("Closed Access") |
Datum der Freischaltung: | 29.11.2021 |
Referierte Publikation: | Nein |
Eingeladener Vortrag: | Nein |