Particle-conserving dynamics on the single-particle level
- Schindler, T. Institute for Theoretical Physics I, Friedrich-Alexander University Erlangen-Nürnberg Theoretical Physics II, University of Bayreuth, Germany
- Wittmann, René Department of Physics, University of Fribourg, Switzerland
- Brader, Joseph M. Department of Physics, University of Fribourg, Switzerland
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08.01.2019
Published in:
- Physical Review E. - 2019, vol. 99, no. 1, p. 012605
English
We generalize the particle-conserving dynamics method of de las Heras et al. [J. Phys.: Condens. Matter 28, 244024 (2016)] to binary mixtures and apply this to hard rods in one dimension. Considering the case of one species consisting of only one particle enables us to address the tagged-particle dynamics. The time-evolution of the species-labeled density profiles is compared to exact Brownian dynamics and (grand- canonical) dynamical density functional theory. The particle-conserving dynamics yields improved results over the dynamical density functional theory and well reproduces the simulation data at short and intermediate times. However, the neglect of a strict particle order (due to the fundamental statistical assumption of ergodicity) leads to errors at long times for our one-dimensional setup. The isolated study of that error makes clear the fundamental limitations of (adiabatic) density-based theoretical approaches when applied to systems of any dimension for which particle caging is a dominant physical mechanism.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Physique
- Language
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- English
- Classification
- Physics
- License
- License undefined
- Identifiers
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- RERO DOC 324142
- DOI 10.1103/PhysRevE.99.012605
- Persistent URL
- https://folia.unifr.ch/unifr/documents/307696
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