Related papers: Tagged-particle dynamics in a hard-sphere system: …
We propose an extension of the second-order Barker-Henderson perturbation theory for polydisperse hard-sphere multi-Morse mixture. To verify the accuracy of the theory, we compare its predictions for the limiting case of monodisperse…
Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…
We study various temporal correlation functions of a tagged particle in one-dimensional systems of interacting point particles evolving with Hamiltonian dynamics. Initial conditions of the particles are chosen from the canonical thermal…
We present a theory for the steady-state dynamics of a two-dimensional system of spherically symmetric active Brownian particles. The derivation of the theory consists of two steps. First, we integrate out the self-propulsions and obtain a…
We report a Monte Carlo simulation study of the properties of highly asymmetric binary hard sphere mixtures. This system is treated within an effective fluid approximation in which the large particles interact through a depletion potential…
Generalized mode-coupling theory (GMCT) is a first-principles-based and systematically correctable framework to predict the complex relaxation dynamics of glass-forming materials. The formal theory amounts to a hierarchy of infinitely many…
The mode coupling theory (MCT) of glasses, while offering an incomplete description of glass transition physics, represents the only established route to first-principles prediction of rheological behavior in nonergodic materials such as…
The fundamental measure approach to classical density functional theory has been shown to be a powerful tool to predict various thermodynamic properties of hard-sphere systems. We employ this approach to determine not only one-particle…
We study by molecular dynamics computer simulation a binary soft-sphere mixture that shows a pronounced decoupling of the species' long-time dynamics. Anomalous, power-law-like diffusion of small particles arises, that can be understood as…
A high order morphing continuum theory (MCT) is introduced to model highly compressible turbulence. The theory is formulated under the rigorous framework of rational continuum mechanics. A set of linear constitutive equations and balance…
We derive an extension of the mode coupling theory for the liquid-glass transition to a class of models of confined fluids, where the fluid particles evolve in a disordered array of interaction sites. We find that the corresponding…
Complementary Neutron Spin Echo and X-ray experiments and Molecular Dynamics simulations have been performed on difluorotetrachloroethane (CFCl2-CFCl2) glassy crystal. Static, single-molecule reorientational dynamics and collective dynamics…
The mode-coupling theory for ideal glass transitions in simple systems is generalized to a theory for the glassy dynamics of molecular liquids using the density fluctuations of the sites of the molecule's constituent atoms as the basic…
We introduce a new class of exchange-correlation potentials for a static and time-dependent Density Functional Theory of strongly correlated systems in 3D. The potentials are obtained via Dynamical Mean Field Theory and, for strong enough…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. The problem is…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
We solved the mode-coupling equations for the Kob-Andersen binary mixture using the structure factors calculated from Brownian dynamics simulations of the same system. We found, as was previously observed, that the mode-coupling…
We argue that the critical dynamical fluctuations predicted by the mode-coupling theory (MCT) of glasses provide a natural mechanism to explain the breakdown of the Stokes-Einstein relation. This breakdown, observed numerically and…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
The one-dimensional Hubbard model is investigated by means of two different cluster schemes suited to introduce short-range spatial correlations beyond the single-site Dynamical Mean-Field Theory, namely the Cluster-Dynamical Mean-Field…