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Sammüller, Florian ; Hermann, Sophie ; Schmidt, Matthias:
Why neural functionals suit statistical mechanics.
In: Journal of Physics: Condensed Matter.
Bd. 36
(2024)
.
- 243002.
ISSN 1361-648X
DOI: https://doi.org/10.1088/1361-648X/ad326f
Abstract
We describe recent progress in the statistical mechanical description of many-body systems via machine learning combined with concepts from density functional theory and many-body simulations. We argue that the neural functional theory by Sammüller et al (2023 Proc. Natl Acad. Sci.120 e2312484120) gives a functional representation of direct correlations and of thermodynamics that allows for thorough quality control and consistency checking of the involved methods of artificial intelligence. Addressing a prototypical system we here present a pedagogical application to hard core particle in one spatial dimension, where Percus' exact solution for the free energy functional provides an unambiguous reference. A corresponding standalone numerical tutorial that demonstrates the neural functional concepts together with the underlying fundamentals of Monte Carlo simulations, classical density functional theory, machine learning, and differential programming is available online at https://github.com/sfalmo/NeuralDFT-Tutorial.
Weitere Angaben
| Publikationsform: | Artikel in einer Zeitschrift |
|---|---|
| Begutachteter Beitrag: | Ja |
| Institutionen der Universität: | Fakultäten > Fakultät für Mathematik, Physik und Informatik > Physikalisches Institut > Lehrstuhl Theoretische Physik II > Lehrstuhl Theoretische Physik II - Univ.-Prof. Dr. Matthias Schmidt |
| Titel an der UBT entstanden: | Ja |
| Themengebiete aus DDC: | 500 Naturwissenschaften und Mathematik 500 Naturwissenschaften und Mathematik > 530 Physik |
| Eingestellt am: | 27 Mai 2024 11:47 |
| Letzte Änderung: | 27 Mai 2024 11:47 |
| URI: | https://eref.uni-bayreuth.de/id/eprint/89626 |