Donati, Luca and Weber, Marcus and Keller, Bettina G.
(2021)
*Markov models from the square root
approximation of the Fokker–Planck
equation: calculating the grid-dependent
flux.*
J. Phys.: Condens. Matter, 33
.
pp. 1-15.

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Official URL: https://doi.org/10.1088/1361-648X/abd5f7

## Abstract

Abstract Molecular dynamics (MD) are extremely complex, yet understanding the slow components of their dynamics is essential to understanding their macroscopic properties. To achieve this, one models the MD as a stochastic process and analyses the dominant eigenfunctions of the associated Fokker–Planck operator, or of closely related transfer operators. So far, the calculation of the discretized operators requires extensive MD simulations. The square-root approximation of the Fokker–Planck equation is a method to calculate transition rates as a ratio of the Boltzmann densities of neighboring grid cells times a flux, and can in principle be calculated without a simulation. In a previous work we still used MD simulations to determine the flux. Here, we propose several methods to calculate the exact or approximate flux for various grid types, and thus estimate the rate matrix without a simulation. Using model potentials we test computational efficiency of the methods, and the accuracy with which they reproduce the dominant eigenfunctions and eigenvalues. For these model potentials, rate matrices with up to O(106) states can be obtained within seconds on a single high-performance compute server if regular grids are used.

Item Type: | Article |
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Subjects: | Mathematical and Computer Sciences > Mathematics > Applied Mathematics |

Divisions: | Department of Mathematics and Computer Science > Institute of Mathematics |

ID Code: | 2601 |

Deposited By: | Monika Drueck |

Deposited On: | 30 Aug 2021 13:14 |

Last Modified: | 30 Aug 2021 13:14 |

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