Journal article

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
    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
  • English
Classification
Physics
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/307696
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