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URN to cite this document: urn:nbn:de:bvb:703-epub-9175-7
Title data
Sammüller, Florian ; Schmidt, Matthias:
Determining the Chemical Potential via Universal Density Functional Learning.
In: Physical Review Letters.
Vol. 136
(2026)
.
- 068202.
ISSN 1079-7114
DOI der Verlagsversion: https://doi.org/10.1103/7bqn-y2d7
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Project information
| Project title: |
Project's official title Project's id Linux-Cluster zum wissenschaftlichen Hochleistungsrechnen 422127126 Linux-Cluster zum wissenschaftlichen Hochleistungsrechnen 523317330 Neuronale Funktionaltheorie für inhomogene weiche Materie 551294732 Open Access Publizieren No information |
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| Project financing: |
Deutsche Forschungsgemeinschaft |
Abstract
We demonstrate that the machine learning of density functionals allows one to determine simultaneously the equilibrium chemical potential across simulation datasets of inhomogeneous classical fluids. Minimization of a loss function based on an Euler-Lagrange equation yields both the universal one-body direct correlation functional, which is represented locally by a neural network, as well as the system-specific unknown chemical potential values. The method can serve as an efficient alternative to conventional computational techniques of measuring the chemical potential. It also facilitates using canonical data from Brownian dynamics, molecular dynamics, or Monte Carlo simulations as a basis for constructing neural density functionals, which are fit for accurate multiscale prediction of soft matter systems in equilibrium.
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-9175-7 |
| Date Deposited: | 11 May 2026 07:29 |
| Last Modified: | 11 May 2026 07:30 |
| URI: | https://epub.uni-bayreuth.de/id/eprint/9175 |
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