WIAS Preprint No. 3018, (2023)

Finite volumes for simulation of large molecules


Authors

  • Heida, Martin
    ORCID: 0000-0002-7242-8175

2020 Mathematics Subject Classification

  • 65N08 65N12 65N50 80M12

Keywords

  • Finite volume, Voronoi, convergence analysis, overview

DOI

10.20347/WIAS.PREPRINT.3018

Abstract

We study a finite volume scheme for simulating the evolution of large molecules within their reduced state space. The finite volume scheme under consideration is the SQRA scheme developed by Lie, Weber and Fackeldey. We study convergence of a more general family of FV schemes in up to 3 dimensions and provide a convergence result for the SQRA-scheme in arbitrary space dimensions.

Appeared in

  • Finite Volumes for Complex Applications X -- Volume 1, Elliptic and Parabolic Problems: FVCA10, Strasbourg, France, October 30, 2023 -- November 03, 2023, Invited Contributions, E. Franck, J. Fuhrmann, V. Michel-Dansac, L. Navoret, eds., vol. 432 of Springer Proceedings in Mathematics & Statistics, Springer International Publishing, Cham, 2023, pp. 305--313, DOI 10.1007/978-3-031-40864-9_25 .

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