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pro vyhledávání: '"Bichelmaier, Sebastian"'
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe a neural-
Externí odkaz:
http://arxiv.org/abs/2408.02429
Autor:
Bichelmaier, Sebastian, Carrete, Jesús, Wanzenböck, Ralf, Buchner, Florian, Madsen, Georg K. H.
Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a compound's phase space is vast, density-functional-theory-backed studies q
Externí odkaz:
http://arxiv.org/abs/2406.10542
HfO$_2$ is an important high-$\kappa$ dielectric and ferroelectric, exhibiting a complex potential energy landscape with several phases close in energy. It is, however, a strongly anharmonic solid, and thus describing its temperature-dependent behavi
Externí odkaz:
http://arxiv.org/abs/2110.04771
Autor:
Montes-Campos, Hadrián, Carrete, Jesús, Bichelmaier, Sebastian, Varela, Luis M., Madsen, Georg K. H.
We present NeuralIL, a model for the potential energy of an ionic liquid that accurately reproduces first-principles results with orders-of-magnitude savings in computational cost. Based on a multilayer perceptron and spherical Bessel descriptors of
Externí odkaz:
http://arxiv.org/abs/2106.16220
Autor:
Kalha, Curran, Bichelmaier, Sebastian, Fernando, Nathalie K., Berens, Judith. V., Thakur, Pardeep K., Lee, Tien-Lin, Gutiérrez-Moreno, Julio. J., Mohr, Stephan, Ratcliff, Laura E., Reisinger, Michael, Zechner, Johannes, Nelhiebel, Michael, Regoutz, Anna
The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from the metallisation scheme into the surrounding silicon substructure. How
Externí odkaz:
http://arxiv.org/abs/2102.09845
Autor:
Berens, Judith, Bichelmaier, Sebastian, Fernando, Nathalie K., Thakur, Pardeep K., Lee, Tien-Lin, Mascheck, Manfred, Wiell, Tomas, Eriksson, Susanna K., Kahk, J. Matthias, Lischner, Johannes, Mistry, Manesh V., Aichinger, Thomas, Pobegen, Gregor, Regoutz, Anna
SiC is set to enable a new era in power electronics impacting a wide range of energy technologies, from electric vehicles to renewable energy. Its physical characteristics outperform silicon in many aspects, including band gap, breakdown field, and t
Externí odkaz:
http://arxiv.org/abs/1912.06592
Akademický článek
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Autor:
Bichelmaier, Sebastian1,2 (AUTHOR), Carrete, Jesús1 (AUTHOR), Madsen, Georg K. H.1 (AUTHOR) georg.madsen@tuwien.ac.at
Publikováno v:
International Journal of Quantum Chemistry. 6/5/2023, Vol. 123 Issue 11, p1-11. 11p.
Akademický článek
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Autor:
Bichelmaier, Sebastian
Dichtefunktionaltheorie (DFT) hat sich als eines der zentralen Werkzeuge für Materialsimulationen etabliert. In den vergangenen Jahrzehnten konnte durch methodische Weiterentwicklungen eine der größten Schwächen von DFT behoben und temperaturabh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e3d58b4f83f8bbad07a4d2c2f9b9d1f