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URN to cite this document: urn:nbn:de:bvb:703-epub-9186-8
Title data
Kampa, Stefanie M. ; Sammüller, Florian ; Schmidt, Matthias ; Evans, Robert:
Metadensity Functional Theory for Classical Fluids : Extracting the Pair Potential.
In: Physical Review Letters.
Vol. 134
(2025)
.
- 107301.
ISSN 1079-7114
DOI der Verlagsversion: https://doi.org/10.1103/PhysRevLett.134.107301
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Project information
| Project title: |
Project's official title Project's id Neuronale Funktionaltheorie für inhomogene weiche Materie 551294732 Open Access Publizieren No information |
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| Project financing: |
Deutsche Forschungsgemeinschaft |
Abstract
The excess free energy functional of classical density functional theory depends upon the type of fluid model, specifically on the choice of (pair) potential. This functional is unknown in general and is approximated reliably only in special cases. We present a machine learning scheme for training a neural network that acts as a generic metadensity functional for truncated but otherwise arbitrary pair potentials. Automatic differentiation and neural functional calculus then yield, for one-dimensional fluids, accurate predictions for inhomogeneous states and immediate access to the pair distribution function. The approach provides a means of addressing a fundamental problem in the physics of liquids and for soft matter design: “How do we best invert structural data to obtain the pair potential?”
Further data
| Item Type: | Article in a journal |
|---|---|
| DDC Subjects: | 500 Science > 530 Physics |
| Institutions of the University: | Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics II > Chair Theoretical Physics II - Univ.-Prof. Dr. Matthias Schmidt Faculties Faculties > Faculty of Mathematics, Physics und Computer Science Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics Faculties > Faculty of Mathematics, Physics und Computer Science > Department of Physics > Chair Theoretical Physics II |
| Language: | English |
| Originates at UBT: | Yes |
| URN: | urn:nbn:de:bvb:703-epub-9186-8 |
| Date Deposited: | 11 May 2026 13:07 |
| Last Modified: | 11 May 2026 13:08 |
| URI: | https://epub.uni-bayreuth.de/id/eprint/9186 |
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