2023 - Publications
A novel coupled-cluster singles and doubles implementation that combines the exploitation of point-group symmetry and Cholesky decomposition of the two-electron integrals
Tommaso Nottoli, Jürgen Gauss, Filippo Lipparini
J. Chem. Phys. 159, 231101 (2023)
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Effective dynamics and fluctuations of a trapped probe moving in a fluid of active hard discs(a)
Ashreya Jayaram, Thomas Speck
EPL 143, 17005 (2023)
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Exploiting compositional disorder in collectives of light-driven circle walkers
Frank Siebers, Ashreya Jayaram, Peter Blümler, Thomas Speck
Sci. Adv. 9, eadf5443 (2023)
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Existence and weak-strong uniqueness for global weak solutions for the viscoelastic phase separation model in three space dimensions
Aaron Brunk
Discrete and continuous dynamics systems 43, 2120-2136 (2023)
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Convergence of a stochastic collocation finite volume method for the compressible Navier–Stokes system.
Feireisl, E., and Lukáčová-Medviďová, M.
The Annals of Applied Probability, 33(6A), 4936-4963, (2023)
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On the convergence of residual distribution schemes for the compressible Euler equations via dissipative weak solutions
Abgrall, R., Lukáčová-Medvid’ová, M. and Öffner, P.
Mathematical Models and Methods in Applied Sciences, 33(01), 139-173, (2023)
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Convergence of discontinuous Galerkin schemes for the Euler equations via dissipative weak solutions
Lukáčová-Medvid’ová, M. and Öffner, P.
Applied Mathematics and Computation, 436, 127508, (2023)
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Statistical solutions for the Navier–Stokes–Fourier system
Feireisl, E., and Lukáčová-Medvid’ová, M.
Stochastics and Partial Differential Equations: Analysis and Computations, 1-25, (2023)
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A second-order fully-balanced structure-preserving variational discretization scheme for the Cahn–Hilliard–Navier–Stokes system
Brunk, A., Egger, H., Habrich, O., and Lukáčová-Medviďová, M.
Mathematical Models and Methods in Applied Sciences, 33(12), 2587-2627, (2023)
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Stability and discretization error analysis for the Cahn–Hilliard system via relative energy estimates
Brunk, A., Egger, H., Habrich, O., and Lukáčová-Medviďová, M.
ESAIM: Mathematical Modelling and Numerical Analysis, 57(3), (2023)
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Relative energy and weak–strong uniqueness of a two-phase viscoelastic phase separation model
Aaron Brunk and Mária Lukáčová-Medviďová
ZAMM Z. Angew. Math. Mech. 103(7), Paper No. e202100240, 25 pp, (2023)
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Error estimates of a finite volume method for the compressible Navier–Stokes–Fourier system
Danica Basarić, Mária Lukáčová-Medviďová, Hana Mizerová, Bangwei She and Yuhuan Yuan
Math. Comp. 92 (2023), 2543-2574, (2023)
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An all Mach number finite volume method for isentropic two-phase flow
Lukáčová-Medvid’ová, M., Puppo, G. and Thomann, A.
Journal of Numerical Mathematics, 31(3), 175-204, (2023)
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Dynamical coarse-grained models of molecular liquids and their ideal and non-ideal mixtures
Madhusmita Tripathy, Viktor Klippenstein and Nico van der Vegt
J. Chem. Phys. 2023, 159(9), (2023)
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Bottom-Up Informed and Iteratively Optimized Coarse-Grained Non-Markovian Water Models with Accurate Dynamics
Viktor Klippenstein and Nico van der Vegt
J. Chem. Theory Comput. 2023, 19(4), 1099-1110, (2023)
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Toward a structural identification of metastable molecular conformations
Simon Lemcke, Jörn H. Appeldorn, Michael Wand, Thomas Speck
J. Chem. Phys. 21 September 2023; 159 (11): 114105, (2023)
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Stabilizing α-Helicity of a Polypeptide in Aqueous Urea: Dipole Orientation or Hydrogen Bonding?
Luis A. Baptista, Yani Zhao, Kurt Kremer, Debashish Mukherji, and Robinson Cortes-Huerto
ACS Macro Lett. 2023, 12, XXX, 841–847, (2023)
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Enhanced Sampling Methods for Molecular Dynamics Simulations
Jérôme Hénin, Tony Lelièvre, Michael R. Shirts, Omar Valsson, and Lucie Delemotte
Living Journal of Computational Molecular Science, 4(1), 1583, (2023)
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Sampling rare event energy landscapes via birth-death augmented dynamics
Benjamin Pampel, Simon Holbach, Lisa Hartung, and Omar Valsson
Phys. Rev. E 107, 024141, (2023)
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Stability, Speed, and Constraints for Structural Coarse-Graining in VOTCA
Marvin P. Bernhardt, Martin Hanke, and Nico F.A. van der Vegt
Journal of Chemical Theory and Computation, (2023)
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Molecular Structure and Dynamics in Wet Gecko beta-Keratin
H. Eslami, F. Müller-Plathe
ACS Biomaterials Sc. Engineering 9, 257 (2023)
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