Zobrazeno 1 - 10
of 334
pro vyhledávání: '"Madsen, Georg K. H."'
Hybrid molecular ferroelectrics with orientationally disordered mesophases offer significant promise as lead-free alternatives to traditional inorganic ferroelectrics owing to properties such as room temperature ferroelectricity, low-energy synthesis
Externí odkaz:
http://arxiv.org/abs/2410.15746
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:
Rafsanjani-Abbasi, Ali, Buchner, Florian, Lewis, Faith J., Puntscher, Lena, Kraushofer, Florian, Sombut, Panukorn, Eder, Moritz, Pavelec, Jiri, Rheinfrank, Erik, Franceschi, Giada, Birschitzky, Viktor C., Riva, Michele, Franchini, Cesare, Schmid, Michael, Diebold, Ulrike, Meier, Matthias, Madsen, Georg K. H., Parkinson, Gareth S.
Determining the local coordination of the active site is a pre-requisite for the reliable modeling of single-atom catalysts (SACs). Obtaining such information is difficult on powder-based systems, so much emphasis is placed on density functional theo
Externí odkaz:
http://arxiv.org/abs/2406.18525
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
Publikováno v:
Journal of Physical Chemistry C 128, 1709 (2024)
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important role. At the
Externí odkaz:
http://arxiv.org/abs/2310.09405
Autor:
Kundu, Ashis, Chen, Yani, Yang, Xiaolong, Meng, Fanchen, Carrete, Jesús, Kabir, Mukul, Madsen, Georg K. H., Li, Wu
Publikováno v:
Phys. Rev. Lett. 132, 116301 (2024)
Recent theoretical and experimental research suggests that $\theta$-TaN is a semimetal with high thermal conductivity ($\kappa$), primarily due to the contribution of phonons ($\kappa_\texttt{ph}$). By using first-principles calculations, we show a n
Externí odkaz:
http://arxiv.org/abs/2307.15407
Autor:
Bosoni, Emanuele, Beal, Louis, Bercx, Marnik, Blaha, Peter, Blügel, Stefan, Bröder, Jens, Callsen, Martin, Cottenier, Stefaan, Degomme, Augustin, Dikan, Vladimir, Eimre, Kristjan, Flage-Larsen, Espen, Fornari, Marco, Garcia, Alberto, Genovese, Luigi, Giantomassi, Matteo, Huber, Sebastiaan P., Janssen, Henning, Kastlunger, Georg, Krack, Matthias, Kresse, Georg, Kühne, Thomas D., Lejaeghere, Kurt, Madsen, Georg K. H., Marsman, Martijn, Marzari, Nicola, Michalicek, Gregor, Mirhosseini, Hossein, Müller, Tiziano M. A., Petretto, Guido, Pickard, Chris J., Poncé, Samuel, Rignanese, Gian-Marco, Rubel, Oleg, Ruh, Thomas, Sluydts, Michael, Vanpoucke, Danny E. P., Vijay, Sudarshan, Wolloch, Michael, Wortmann, Daniel, Yakutovich, Aliaksandr V., Yu, Jusong, Zadoks, Austin, Zhu, Bonan, Pizzi, Giovanni
Publikováno v:
Nat. Rev. Phys. 6, 45 (2024)
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter physics and materials science research. Only in 2016, however, their preci
Externí odkaz:
http://arxiv.org/abs/2305.17274
A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation with error, overhead during training and inference, and efficient workfl
Externí odkaz:
http://arxiv.org/abs/2302.08805
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