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Comparative study of force-based classical density functional theory

Title data

Sammüller, Florian ; Hermann, Sophie ; Schmidt, Matthias:
Comparative study of force-based classical density functional theory.
In: Physical Review E. Vol. 107 (2023) . - 034109.
ISSN 2470-0053
DOI: https://doi.org/10.1103/PhysRevE.107.034109

Abstract in another language

We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [S. M. Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compare inhomogeneous density profiles for hard sphere fluids to results from both standard density functional theory and from computer simulations. Test situations include the equilibrium hard sphere fluid adsorbed against a planar hard wall and the dynamical relaxation of hard spheres in a switched harmonic potential. The comparison to grand canonical Monte Carlo simulation profiles shows that equilibrium force-DFT alone does not improve upon results obtained with the standard Rosenfeld functional. Similar behavior holds for the relaxation dynamics, where we use our event-driven Brownian dynamics data as benchmark. Based on an appropriate linear combination of standard and force-DFT results, we investigate a simple hybrid scheme which rectifies these deficiencies in both the equilibrium and the dynamical case. We explicitly demonstrate that although the hybrid method is based on the original Rosenfeld fundamental measure functional, its performance is comparable to that of the more advanced White Bear theory.

Further data

Item Type: Article in a journal
Refereed: Yes
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
Result of work at the UBT: Yes
DDC Subjects: 500 Science
500 Science > 530 Physics
Date Deposited: 27 May 2024 11:16
Last Modified: 27 May 2024 11:16
URI: https://eref.uni-bayreuth.de/id/eprint/89622