Hyperdensity functional theory of soft matter

F Sammüller, S Robitschko, S Hermann, M Schmidt - Physical Review Letters, 2024 - APS
We present a scheme for investigating arbitrary thermal observables in spatially
inhomogeneous equilibrium many-body systems. Extending the grand canonical ensemble …

Unveiling the anatomy of mode-coupling theory

I Pihlajamaa, VE Debets, CCL Laudicina, L Janssen - SciPost Physics, 2023 - scipost.org
The mode-coupling theory of the glass transition (MCT) has been at the forefront of
fundamental glass research for decades, yet the theory's underlying approximations remain …

Hyperforce balance via thermal Noether invariance of any observable

S Robitschko, F Sammüller, M Schmidt… - Communications …, 2024 - nature.com
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 …

Revealing hidden medium-range order in silicate glass formers using many-body correlation functions

Z Zhang, W Kob - Physical Review B, 2024 - APS
The medium-range order (MRO) in amorphous systems has been linked to complex features
such as the dynamic heterogeneities in supercooled liquids or the plastic deformation of …

Noether invariance theory for the equilibrium force structure of soft matter

S Hermann, F Sammüller… - Journal of Physics A …, 2024 - iopscience.iop.org
We give details and derivations for the Noether invariance theory that characterizes the
spatial equilibrium structure of inhomogeneous classical many-body systems, as recently …

Medium-Range Structural Order as the Driver of Activated Dynamics and Complexity Reduction in Glass-Forming Liquids

B Mei, KS Schweizer - The Journal of Physical Chemistry B, 2024 - ACS Publications
We analyze in depth the Elastically Collective Nonlinear Langevin Equation theory of
activated dynamics in metastable liquids to establish that the predicted inter-relationships …

Simple fluctuations in simple glass formers

CCL Laudicina, P Charbonneau, Y Hu… - The Journal of …, 2024 - ACS Publications
Critical single-particle fluctuations associated with particle displacements are inherent to
simple glass-forming liquids in the limit of large dimensions and leave a pseudocritical trace …

Dissecting mode-coupling theory for supercooled liquids

I Pihlajamaa, L Janssen - arXiv preprint arXiv:2408.11579, 2024 - arxiv.org
The mode-coupling theory (MCT) of the glass transition ranks among the most successful
first-principles kinetic theories to describe glassy dynamics. However, MCT does not fully …

Connecting simulations, functionals and machine learning to describe correlations and forces in equilibrium and nonequilibrium fluids

F Sammüller - 2024 - epub.uni-bayreuth.de
In this thesis, different techniques for the description of inhomogeneous fluids in and out of
equilibrium are investigated. We focus in particular on a thorough account of correlations …

Seeking Explanations for Paradoxical Responses: Bringing It All Together

JL Kiel - … : Radio Controlled Antimicrobial and Genetic Vectors, 2024 - Springer
This chapter is a turning point from the broad theoretical basis for fundamental chemical and
biological macromolecule interactions with nonionizing electromagnetic radiation to …