56 citations · 355 across the 22 of their papers we have counts for
23 papers
Multivariate hyperdensity functional theory for inhomogeneous equilibrium fluids: From first principles to simulation-based machine learning
Florian Sammüller, Matthias Schmidt
Hyperdensity functional theory facilitates the investigation of the equilibrium behavior of a general order parameter or statistical mechanical observable in spatially inhomogeneou…
Spherical metadensity functional learning for inhomogeneous classical fluids
Stefanie M. Kampa, Matthias Schmidt, Florian Sammüller
We develop classical density functional learning to address fluids with truncated pairwise interparticle interactions in three-dimensional spherical geometry. Simulation data for s…
Nonequilibrium scaling of drag forces in counterdriven fluid mixtures
Jonas Köglmayr, Florian Sammüller, Matthias Schmidt
We address the effective nonequilibrium drag force field that emerges from the microscopic interparticle interactions in steady states of counterdriven binary fluid mixtures. Using…
Metadensity functional learning for classical fluids: Regularizing with pair correlations
Stefanie M. Kampa, Florian Sammüller, Matthias Schmidt
We investigate and exploit consequences of the recent neural metadensity functional theory [Kampa et al., Phys. Rev. Lett. 134, 107301 (2025), 10.1103/PhysRevLett.134.107301] for d…
Learning the bulk and interfacial physics of liquid-liquid phase separation with neural density functionals
Silas Robitschko, Florian Sammüller, Matthias Schmidt +1
We use simulation-based supervised machine learning and classical density functional theory to investigate bulk and interfacial phenomena associated with phase coexistence in binar…
Determining the chemical potential via universal density functional learning
Florian Sammüller, Matthias Schmidt
We demonstrate that the machine learning of density functionals allows one to determine simultaneously the equilibrium chemical potential across simulation datasets of inhomogeneou…
Dynamical gauge invariance of statistical mechanics
Johanna Müller, Florian Sammüller, Matthias Schmidt
We investigate gauge invariance against phase space shifting in nonequilibrium systems, as represented by time-dependent many-body Hamiltonians that drive an initial ensemble out o…
Neural density functional theory of liquid-gas phase coexistence
Florian Sammüller, Matthias Schmidt, Robert Evans
We use supervised machine learning together with the concepts of classical density functional theory to investigate the effects of interparticle attraction on the pair structure, t…
Neural density functionals: Local learning and pair-correlation matching
Florian Sammüller, Matthias Schmidt
Recently Dijkman et al. (arXiv:2403.15007) proposed training classical neural density functionals via bulk pair-correlation matching. We show their method to be an efficient regula…
Neural force functional for non-equilibrium many-body colloidal systems
Toni Zimmerman, Florian Sammüller, Sophie Hermann +2
We combine power functional theory and machine learning to study non-equilibrium overdamped many-body systems of colloidal particles at the level of one-body fields. We first sampl…
Gauge Invariance of Equilibrium Statistical Mechanics
Johanna Müller, Sophie Hermann, Florian Sammüller +1
We identify a recently proposed shifting operation on classical phase space as a gauge transformation for statistical mechanical microstates. The infinitesimal generators of the co…
Hyper-density functional theory of soft matter
Florian Sammüller, Silas Robitschko, Sophie Hermann +1
We present a scheme for investigating arbitrary thermal observables in spatially inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble yields any give…
Noether invariance theory for the equilibrium force structure of soft matter
Sophie Hermann, Florian Sammüller, Matthias Schmidt
We give details and derivations for the Noether invariance theory that characterizes the spatial equilibrium structure of inhomogeneous classical many-body systems, as recently pro…
Why neural functionals suit statistical mechanics
Florian Sammüller, Sophie Hermann, Matthias Schmidt
We describe recent progress in the statistical mechanical description of many-body systems via machine learning combined with concepts from density functional theory and many-body…
Hyperforce balance via thermal Noether invariance of any observable
Silas Robitschko, Florian Sammüller, Matthias Schmidt +1
Noether invariance in statistical mechanics provides fundamental connections between the symmetries of a physical system and its conservation laws and sum rules. The latter are exa…
Neural functional theory for inhomogeneous fluids: Fundamentals and applications
Florian Sammüller, Sophie Hermann, Daniel de las Heras +1
We present a hybrid scheme based on classical density functional theory and machine learning for determining the equilibrium structure and thermodynamics of inhomogeneous fluids. T…
Local measures of fluctuations in inhomogeneous liquids: Statistical mechanics and illustrative applications
Tobias Eckert, Nex C. X. Stuhlmüller, Florian Sammüller +1
We show in detail how three one-body fluctuation profiles, namely the local compressibility, the local thermal susceptibility, and the reduced density, can be obtained from a stati…
Noether-Constrained Correlations in Equilibrium Liquids
Florian Sammüller, Sophie Hermann, Daniel de las Heras +1
Liquid structure carries deep imprints of an inherent thermal invariance against a spatial transformation of the underlying classical many-body Hamiltonian. At first order in the t…
Comparative study of force-based classical density functional theory
Florian Sammüller, Sophie Hermann, Matthias Schmidt
We reexamine results obtained with the recently proposed density functional theory framework based on forces (force-DFT) [Tschopp et al., Phys. Rev. E 106, 014115 (2022)]. We compa…
Inhomogeneous steady shear dynamics of a three-body colloidal gel former
Florian Sammüller, Daniel de las Heras, Matthias Schmidt
We investigate the stationary flow of a colloidal gel under an inhomogeneous external shear force using adaptive Brownian dynamics simulations. The interparticle forces are derived…
Force density functional theory in- and out-of-equilibrium
S. M. Tschopp, F. Sammüller, S. Hermann +2
When a fluid is subject to an external field, as is the case near an interface or under spatial confinement, then the density becomes spatially inhomogeneous. Although the one-body…
Adaptive Brownian Dynamics
Florian Sammüller, Matthias Schmidt
A framework for performant Brownian Dynamics (BD) many-body simulations with adaptive timestepping is presented. Contrary to the Euler-Maruyama scheme in common non-adaptive BD, we…
Fluctuation profiles in inhomogeneous fluids
Tobias Eckert, Nex C. X. Stuhlmüller, Florian Sammüller +1
Three one-body profiles that correspond to local fluctuations in energy, in entropy, and in particle number are used to describe the equilibrium properties of inhomogeneous classic…