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An efficient, iterative semi-implicit (SI) numerical method for the time integration of stiff wave systems is presented. Physics-based assumptions are used to derive a convergent iterative formulation of the SI scheme which enables the…
Distilling robust reasoning capabilities from large language models (LLMs) into smaller, computationally efficient student models remains an unresolved challenge. Despite recent advances, distilled models frequently suffer from superficial…
This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble.…
We introduce a simple and efficient algorithm for diffusion in smoothed particle hydrodynamics (SPH) simulations and apply it to the problem of chemical mixing. Based on the concept of turbulent diffusion, we link the diffusivity of a…
Oriented normals are common pre-requisites for many geometric algorithms based on point clouds, such as Poisson surface reconstruction. However, it is not trivial to obtain a consistent orientation. In this work, we bridge orientation and…
The condition for pressure isotropy is reduced to a recurrence equation with variable, rational coefficients of order three. We prove that this difference equation can be solved in general. Consequently we can find an exact solution to the…
Integral equation of pure liquids, combined with a new "scaling approximation" based on a corresponding states treatment of pair correlation functions, is used to evaluate approximate structure factors for colloidal fluids constituted of…
The quantum path integral/classical liquid-state theory of Chandler and co-workers, created to describe an excess electron in solvent, is re-examined for the hydrated electron. The portion that models electron-water density correlations is…
We develop a maximum relative entropy formalism to generate optimal approximations to probability distributions. The central results consist in (a) justifying the use of relative entropy as the uniquely natural criterion to select a…
Water's unique anomalies are vital in various applications and biological processes, yet the molecular mechanisms behind these anomalies remain debated, particularly in the metastable liquid phase under supercooling and stretching…
In this work, a consistent viscoplasticity formulation is derived from thermodynamical principles and employing the concept of continuum elastic corrector rate. The proposed model is developed based on the principle of maximum viscoplastic…
The focus of the present work is the application of the random phase approximation (RPA), derived for inhomogeneous fluids [Frydel and Ma, Phys. Rev. E 93, 062112 (2016)], to penetrable-spheres. As penetrable-spheres transform into…
We report here how the hydration of complex surfaces can be efficiently studied thanks to recent advances in classical molecular density functional theory. This is illustrated on the example of the pyrophylite clay. After presenting the…
In this paper, we present dSASA (differentiable SASA), an exact geometric method to calculate solvent accessible surface area (SASA) analytically along with atomic derivatives on GPUs. The atoms in a molecule are first assigned to…
Efficient large-scale computer simulations of aqueous solutions require the use of accurate but simple empirical force fields for water. However, the complexity of these systems evidences the difficulties in describing solution properties…
We reconsider the Euler-Lagrange equation for the Skyrme model in the hedgehog ansatz and study the analytical properties of the solitonic solution. In view of the lack of a closed form solution to the problem, we work on approximate…
Spectral proper orthogonal decomposition (SPOD) is an increasingly popular modal analysis method in the field of fluid dynamics due to its specific properties: a linear system forced with white noise should have SPOD modes identical to…
An implicit method for radiative transfer in SPH is described. The diffusion approximation is used, and the hydrodynamic calculations are performed by a fully three--dimensional SPH code. Instead of the energy equation of state for an ideal…
We have developed and implemented an implicit electrolyte model in the Vienna Ab initio Simulation Package (VASP) that includes nonlinear dielectric and ionic responses as well as a nonlocal definition of the cavities defining the spatial…
This paper develops methodology that provides a toolbox for routinely fitting complex models to realistic spatial point pattern data. We consider models that are based on log-Gaussian Cox processes and include local interaction in these by…