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The driving force of the dynamical system can be decomposed into the gradient of a potential landscape and curl flux (current). The fluctuation-dissipation theorem (FDT) is often applied to near equilibrium systems with detailed balance.…
We present a generalized adaptive time-dependent density matrix renormalization group (DMRG) scheme, called the {\it double time window targeting} (DTWT) technique, which gives accurate results with nominal computational resources, within…
The theory of glassy fluctuations can be formulated in terms of disordered effective potentials. While the properties of the average potentials are well understood, the study of the fluctuations has been so far quite limited. Close to the…
Deep Gaussian Processes (DGPs) combine the expressiveness of Deep Neural Networks (DNNs) with quantified uncertainty of Gaussian Processes (GPs). Expressive power and intractable inference both result from the non-Gaussian distribution over…
We performed extensive molecular dynamics (MD) simulations, supplemented by Mode Coupling Theory (MCT) calculations, for the Square Shoulder (SS) model, a purely repulsive potential where the hard-core is complemented by a finite shoulder.…
We develop a lattice gas model for the drying of droplets of a nanoparticle suspension on a planar surface, using dynamical density functional theory (DDFT) to describe the time evolution of the solvent and nanoparticle density profiles.…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
The random first-order transition (RFOT) theory of the structural glass transition is reviewed in a pedagogical fashion. The rigidity that emerges in crystals and glassy liquids is of the same fundamental origin. In both cases, it…
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…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
An analysis of the dynamics is performed, of exactly solvable models for fragile and strong glasses, exploiting the partitioning of the free energy landscape in inherent structures. The results are compared with the exact solution of the…
We study the dynamics of polymers and elastic manifolds in non potential static random flows. We find that barriers are generated from combined effects of elasticity, disorder and thermal fluctuations. This leads to glassy trapping even in…
An alternative way of utilizing the thermodynamic perturbation theory of Wertheim for the development of equations of state for associating fluid models is presented and detailed for water. The approach makes use of general features of the…
We present a highly accurate numerical method based on a boundary integral formulation and the leaky dielectric model to study the dynamics of surfactant-covered drops in the presence of an applied electric field. The method can simulate…
Governing equations are derived for the kinetics of physical aging in polymeric glasses. An amorphous polymer is treated as an ensemble of cooperatively rearranged regions (CRR). Any CRR is thought of as a string of elementary clusters…
We develop a Lagrangian Perturbation Theory (LPT) framework to study the clustering of cold dark matter (CDM) in cosmologies with massive neutrinos. We follow the trajectories of CDM particles with Lagrangian displacements fields up to…
In this paper, diffusion in polymer solutions undergoing evaporation of solvent is modeled as a coupled heat and mass transfer problem with moving boundary condition within the framework of nonequilibrium thermodynamics. The proposed…
This work uses the mathematical machinery of Renewal/Ruin (surplus risk) theory to derive preliminary explicit estimations for the radiative properties of dilute and disperse porous media otherwise only computable accurately with Monte…
Generalized mode-coupling theory (GMCT) constitutes a systematically correctable, first-principles theory to study the dynamics of supercooled liquids and the glass transition. It is a hierarchical framework that, through the incorporation…