Particle-conserving dynamics on the single-particle level
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Schindler, T.
Institute for Theoretical Physics I, Friedrich-Alexander University Erlangen-Nürnberg Theoretical Physics II, University of Bayreuth, Germany
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Wittmann, René
Department of Physics, University of Fribourg, Switzerland
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Brader, Joseph M.
Department of Physics, University of Fribourg, Switzerland
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.
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Faculty
- Faculté des sciences et de médecine
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Department
- Département de Physique
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Language
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Classification
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Physics
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/307696
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