Paul Mayrhofer
2 years ago
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High-throughput and ML-accelerated ab-initio investigations of defects in ceramics TU Wien in Austria
Degree Level
PhD
Field of study
Biochemistry
Deadline
Expired
Country
Austria
University
TU Wien
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Keywords
Biochemistry
Machine Learning
Experimental Physics
Materials Science
Computational Science
Machine-learning
Computational Materials
Computational Biomolecular Dynamics
Crystallographic Defects
Ab-initio
About this position
PhD position in my group at TU Wien/AT:High-throughput and ML-accelerated ab-initio investigations of defects in ceramicsA 3-year PhD position at the Institute of Materials Science and Technology, TU Wien, Austria, is open for a highly motivated scientist (female candidates are particularly encouraged to apply!), enthusiastic about computational materials physics and chemistry. The research project concerns current topics of ab initio and machine-learning potential molecular dynamics simulations of hard ceramic materials, with particular focus on crystallographic defects such as mechanical twins.PhD advisors : Dr. Nikola Koutná and Prof. Paul H. Mayrhofer, TU Wien, AustriaResponsibilitiesThe discovery of new structural materials with outstanding property combinations as well as advancing the performance of materials in use—to ultimately optimise their sustainability and biocompatibility—is the main quest of modern technologies. In this challenging task, ab initio based methods conquered an irreplaceable position, recently boosted also by machine learning. Tasks of the PhD will include high-throughput ab initio calculations, development of ML workflows for predictions of relevant material’s properties, as well as training and usage of ML interatomic potentials for molecular dynamics simulations. Dr. Nikola Koutná will be in charge of technicalities and day-to-day supervision. The project will be closely interfaced with two experimental PhD students who should start around the same time.QualificationsMSc (or soon-expected MSc) in physics, chemistry, materials science, or a related field.• Excellent command of written and spoken English• Proficiency in Linux environment, shell scripting, and relevant programming languages• Experience in ab initio and/or molecular dynamics and/or ML techniquesApplication documents to be sent as a single pdf [email protected] and [email protected]• CV• Cover letter - please (shortly) address the following points:– Why do you want to do a PhD– Why are you a good fit for this particular position– How could you compensate for lack of experience in ab initio and/or molecular dynamics and/orML techniques?• A short summary of MSc thesis• 1–2 recommendation letters
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