Person
Member since 08/2018Phone: +49 30 8413 4853
Room: T 1.10
Email: purcell@fhi.mpg.de
RESEARCH TOPICS
RESEARCH GROUP: Artificial Intelligence-Assisted Discovery of Thermoelectric Materials
Thermoelectric materials prediction
METHODS
- Density Functional Theory
- Ab initio molecular dynamics
- Compressed sensingmachine learning
2022
Articles
- J. Dean, M. Scheffler, T. A. R. Purcell, S. V. Barabash, R. Bhowmik, T. Bazhirov,
Interpretable Machine Learning for Materials Design.
Preprint Download: arXiv
- L. Foppa, T. A. R. Purcell, S. V. Levchenko, M. Scheffler, and L. M. Ghiringhelli,
Hierarchical symbolic regression for identifying key physical parameters correlated with bulk properties of perovskites .
Physical Review Letters 129, 55301 (2022); https://doi.org/10.1103/PhysRevLett.129.055301
Download: pdf
- F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno,
Anharmonicity in Thermal Insulators – An Analysis from First Principles.
(submitted)
Preprint Download: arXiv
- T. Purcell, M. Scheffler, C. Carbogno, and L.M. Ghiringhelli,
SISSO++: A C++ Implementation of the Sure-Independence Screening and Sparsifying Operator Approach.
Journal of Open Source Software 7 (71), 3960 (2022); https://doi.org/10.21105/joss.03960
Download: pdf
- T. Purcell, M. Scheffler, L. M. Ghiringhelli, C. Carbogno,
Accelerating Materials-Space Exploration by Mapping Materials Properties via Artificial Intelligence: The Case of the Lattice Thermal Conductivity.
Preprint Download: arXiv
2021
Articles
- C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, Á. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G.-M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, and X. Yang,
OPTIMADE: an API for exchanging materials data.
Scientific Data 8, 217 (2021); https://doi.org/10.1038/s41597-021-00974-z
Download: pdf
- T. Esat, M. Knol, P. Leinen, M.F.B. Green, M. Esders, N. Friedrich, M. Maiworm, N. Ferri, P. Chmielniak, S. Sarwar, T. Deilmann, P. Krüger, H.H. Arefi, D. Corken, J. Gardner, K.T. Schütt, J. Rawson, P. Kögerler, M. Rohlfing, R. Findeisen, A. Tkatchenko, K.-R. Müller, R.J. Maurer, C. Wagner, R. Temirov and F.S. Tautz,
A standing molecule as a coherent single-electron field emitter.
In: 34th International Vacuum Nanoelectronics Conference (IVNC). (Eds.): S. Purcell and J.-P. Mazellier. IEEE, , 52–53 (2021). ISBN 978-1-6654-2589-6; https://doi.org/10.1109/IVNC52431.2021.9600722
Download: pdf
2020
Articles
- F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno,
Anharmonicity Measure for Materials. Phys. Rev. Materials 4, 083809 (2020); https://doi.org/10.1103/PhysRevMaterials.4.083809
Reprint download: pdf, Arxiv
- F. Knoop, T.A.R. Purcell, M. Scheffler, and C. Carbogno,
FHI-vibes: Ab Initio Vibrational Simulations. J. Open Source Softw. 52, 2601 (2020); https://doi.org/10.21105/joss.02671
Reprint download: pdf
2019
Articles
- M.-O. Lenz, T.A.R. Purcell, D. Hicks, S. Curtarolo, M. Scheffler, C. Carbogno,
Parametrically constrained geometry relaxations for high-throughput materials science. npj Computational Materials 5, 123 (2019); https://doi.org/10.1038/s41524-019-0254-4
Reprint download: pdf
Within the publication lists the label [abs,src,ps] links to abstract, source file, and postscript version of the respective paper on the e-print archives of xxx.lanl.gov. Source and postscript files are usually transfered as gz-compressed tar-files. If your browser cannot automatically unpack those files you should proceed as follows:
Save the file as paper.tar.gz Execute the following commands (on a UNIX machine): gunzip paper.tar.gz tar -xvf paper.tar
return