Max-Planck-Institut für Eisenforschung GmbH

Publications of Peter Steneteg

All genres

Journal Article (1)

Journal Article

Mozafari, E.; Shulumba, N.; Steneteg, P.; Alling, B.; Abrikosov, I. A.: Finite-temperature elastic constants of paramagnetic materials within the disordered local moment picture from ab initio molecular dynamics calculations. Physical Review B 94 (5), 054111 (2016)

MPG.PuRe

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Group Leader

Dr. Jan Janssen

+49 211 6792 373 janssen@...

Key Publications

Jan Janßen, Edgar Makarov, Tilmann Hickel, Alexander V. Shapeev, and Jörg Neugebauer, "Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations," npj Computational Materials 10 (1), 263 (2024).

MPG.PuRe

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publisher-version

Sarath Menon, Yury Lysogorskiy, Alexander L. M. Knoll, Niklas Leimeroth, Marvin Poul, Minaam Qamar, Jan Janssen, Matous Mrovec, Jochen Rohrer, Karsten Albe, Jörg Behler, Ralf Drautz, and Jörg Neugebauer, "From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows," npj Computational Materials 10 (1), 261 (2024).

MPG.PuRe

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publisher-version

Li-Fang Zhu, Jan Janßen, Shoji Ishibashi, Fritz Körmann, Blazej Grabowski, and Jörg Neugebauer, "A fully automated approach to calculate the melting temperature of elemental crystals," Computational Materials Science 187 (11), 110065 (2021).

MPG.PuRe

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publisher-version

Jan Janßen, Sudarsan Surendralal, Yury Lysogorskiy, Mira Todorova, Tilmann Hickel, Ralf Drautz, and Jörg Neugebauer, "pyiron: An integrated development environment for computational materials sciences," Computational Materials Science 163, 24-36 (2019).

MPG.PuRe

DOI