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Atomic Cluster Expansion interatomic potentials ... (No replies)
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The department for Atomistic Modelling and Simulation at the Interdisciplinary Centre for Advanced Materials Simulation (ICAMS) at Ruhr-Universität Bochum (RUB), Germany, invites applications for PhD candidates (m/f/d - 3 years 29,87 hours/week TV-L 12/13) or post-docs (m/f/d - 2 years 39,83 hours/week - TV-L 13) to develop Atomic Cluster Expansion interatomic potentials for transition metal carbides with quantum accuracy.
Transition metal carbides are a technologically important class of materials. The variation in bond chemistry of these materials from metallic to covalent is difficult to capture with classical interatomic potentials. Modern descriptions of the interatomic interaction, in particular machine learning potentials, need many parameters to be adjusted by training to DFT reference data. This poses two main challenges for the parameterization of machine learning potentials: For efficiency and for application in multi-component materials the number of adjustable parameters for a targeted accuracy of the model should be as small as possible. This requires optimal features that are adjusted to the particular bond chemistry of a material. Further, a non-trivial regularization strategy is necessary for robust interatomic potentials that are able to extrapolate away from reference data.
Here we will focus on the parameterization and application of the Atomic Cluster Expansion for transition metal carbides [1]. The parameterizations will be compared to other interatomic potentials and tight-binding models/Bond-Order Potentials.
The project will be conducted in collaboration with the HetSys Doctoral Training Centre at the University of Warwick, in particular James Kermode and Christoph Ortner. The project is part of the DFG-funded research group POTENTIALS with PIs Karsten Albe, Jörg Behler, Ralf Drautz, Matous Mrovec, Jörg Neugebauer, Yury Lysogorskiy, Jochen Rohrer and Alexander Stukowski.
[1] R. Drautz, Phys. Rev. B 99, 014104 (2019)
Candidates (m/f/d) should have good knowledge in condensed-matter physics, materials science, data science, or applied mathematics. Experience with common electronic structure/atomistic simulation codes (e.g. VASP, FHI-aims, LAMMPS) is desirable.
Requirements:
- Master degree in Physics with focus computational solid state physics , Chemistry, Materials Science or related discipline (e.g. Mathematics or Computer science)
- Strong programming skills
- Good communication skills in English
The Ruhr-Universität Bochum is one of the leading research universities in Germany. The university draws its strengths from both the diversity and the proximity of scientific and engineering disciplines on a single, coherent campus. This highly dynamic setting enables students and researchers to work across traditional boundaries of academic subjects and faculties.
ICAMS is an international research center at RUB, which focuses on the development and application of a new generation of simulation tools for multi-scale materials modelling.
We are looking forward to your application including your CV, publication list, a statement of research interests, and the contact details of at least two referees.
Please send your documents to [email protected]. The application deadline is 18.10.2019.
At Ruhr-Universität Bochum, we wish to promote careers of women in areas in which they are been underrepresented, and we would therefore like to encourage female candidates to send us their applications. Applications by suitable candidates with severe disabilities and other applicants with equal legal status are likewise most welcome.
Travel expenses for interviews cannot be refunded.
See also: https://www.stellenwerk-bochum.de/en/node/275614