Zobrazeno 1 - 10
of 1 149
pro vyhledávání: '"Csányi, P."'
Understanding how the vibrational and thermal properties of solids are influenced by atomistic structural disorder is of fundamental scientific interest, and paramount to designing materials for next-generation energy technologies. While several stud
Externí odkaz:
http://arxiv.org/abs/2412.12753
Training interatomic potentials for spin-polarized systems continues to be a difficult task for the molecular modeling community. In this note, a proof-of-concept, random initial spin committee approach is proposed for obtaining the ground state of s
Externí odkaz:
http://arxiv.org/abs/2410.16252
In the superionic phase of silver iodide, we observe a distorted tetragonal structure characterized by symmetry breaking in the cation distribution. This phase competes with the well known bcc phase, with a symmetric cation distribution at an energet
Externí odkaz:
http://arxiv.org/abs/2409.15217
With the emergence of Foundational Machine Learning Interatomic Potential (FMLIP) models trained on extensive datasets, transferring data between different ML architectures has become increasingly important. In this work, we examine the extent to whi
Externí odkaz:
http://arxiv.org/abs/2409.05590
Autor:
Bora, Zsófia, Könyves-Tóth, Réka, Vinkó, József, Bánhidi, Dominik, Bíró, Imre Barna, Bostroem, K. Azalee, Bódi, Attila, Burke, Jamison, Csányi, István, Cseh, Borbála, Farah, Joseph, Filippenko, Alexei V., Hegedűs, Tibor, Hiramatsu, Daichi, Horti-Dávid, Ágoston, Howell, D. Andrew, Jha, Saurabh W., Kalup, Csilla, Krezinger, Máté, Kriskovics, Levente, McCully, Curtis, Newsome, Megan, Ordasi, András, Gonzalez, Estefania Padilla, Pál, András, Pellegrino, Craig, Seli, Bálint, Sódor, Ádám, Szabó, Zsófia Marianna, Szabó, Norton O., Szakáts, Róbert, Szalai, Tamás, Székely, Péter, Terreran, Giacomo, Varga, Vázsony, Vida, Krisztián, Wang, Xiaofeng, Wheeler, J. Craig
The progenitor system(s) as well as the explosion mechanism(s) of thermonuclear (Type Ia) supernovae are long-standing issues in astrophysics. Here we present ejecta masses and other physical parameters for 28 recent Type Ia supernovae inferred from
Externí odkaz:
http://arxiv.org/abs/2408.11928
Autor:
Pracht, Philipp, Pillai, Yuthika, Kapil, Venkat, Csányi, Gábor, Gönnheimer, Nils, Vondrák, Martin, Margraf, Johannes T., Wales, David J.
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods for infrared
Externí odkaz:
http://arxiv.org/abs/2408.08174
Advances in machine learning have led to the development of foundation models for atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces across diverse compounds at reduced computational cost. Hitherto, these mode
Externí odkaz:
http://arxiv.org/abs/2408.00755
Publikováno v:
The Journal of Chemical Physics 161(6): 060401, 2024
A survey of the contributions to the Journal of Chemical Physics' Special Topic on Software for Atomistic Machine Learning.
Externí odkaz:
http://arxiv.org/abs/2406.19750
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems non-negligible lon
Externí odkaz:
http://arxiv.org/abs/2406.10915
Autor:
Szalai, T., Könyves-Tóth, R., Nagy, A. P., Hiramatsu, D., Arcavi, I., Bostroem, A., Howell, D. A., Farah, J., McCully, C., Newsome, M., Gonzalez, E. Padilla, Pellegrino, C., Terreran, G., Berger, E., Blanchard, P., Gomez, S., Székely, P., Bánhidi, D., Bíró, I. B., Csányi, I., Pál, A., Rho, J., Vinkó, J.
Publikováno v:
A&A 690, A17 (2024)
There is a growing number of peculiar events that cannot be assigned to any of the main supernova (SN) classes. SN 1987A and a handful of similar objects, thought to be explosive outcomes of blue supergiant stars, belong to them: while their spectra
Externí odkaz:
http://arxiv.org/abs/2406.02498