Related papers: Configurational space discretization and free ener…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
Inspired by Katok's intermediate entropy property [Inst. Hautes \'Etudes Sci. Publ. Math. 51 (1980), 137-173], we introduce and study the notion of entropy flexibility for discrete-time and continuous-time dynamical systems. By using…
This PhD thesis presents a study of the effect and generation of non-adiabatic perturbations in Cosmology. We study adiabatic (curvature) and entropy (isocurvature) perturbations produced during a period of cosmological inflation that is…
The paper moves a step towards the full integration of statistical mechanics and information theory. Starting from the assumption that the thermodynamical system is composed by particles whose quantized energies can be modelled as…
Autonomous driving in dense, dynamic environments requires decision-making systems that can exploit both spatial structure and long-horizon temporal dependencies while remaining robust to uncertainty. This work presents a novel framework…
We investigate the role of entropic concepts for the relaxation dynamics in granular systems. In these systems the existence of a geometrical frustration induces a drastic modification of the allowed phase space, which in its turn induces a…
This paper presents a new formulation for model-free robust optimal regulation of continuous-time nonlinear systems. The proposed reinforcement learning based approach, referred to as incremental adaptive dynamic programming (IADP),…
We study numerically the configuration space at low energy of electron glasses. We consider systems with Coulomb interactions, short-range interactions and no interactions. First, we calculate the integrated density of configurations as a…
Time-delay systems are, in many ways, a natural set of dynamical systems for natural scientists to study because they form an interface between abstract mathematics and data. However, they are complicated because past states must be…
In the last decade, the use of Machine and Deep Learning (MDL) methods in Condensed Matter physics has seen a steep increase in the number of problems tackled and methods employed. A number of distinct MDL approaches have been employed in…
Using a coarse molecular-dynamics (CMD) approach with an appropriate choice of coarse variable (order parameter), we map the underlying effective free-energy landscape for the melting of a crystalline solid. Implementation of this approach…
Self-assembly, the process by which interacting components form well-defined and often intricate structures, is typically thought of as a spontaneous process arising from equilibrium dynamics. When a system is driven by external…
Increasing integration of distributed energy resources (DERs) within distribution feeders provides unprecedented flexibility at the distribution-transmission interconnection. To exploit this flexibility and to use the capacity potential of…
Under certain conditions, the dynamics of coarse-grained models of solvated proteins can be described using a Markov state model, which tracks the evolution of populations of configurations. The transition rates among states that appear in…
Recent studies indicate that the configurational entropy is an useful tool to investigate the stability and (or) the relative dominance of states for diverse physical systems. Recent examples comprise the connection between the variation of…
This work considers charged systems described by the modified Poisson--Nernst--Planck (PNP) equations, which incorporate ionic steric effects and the Born solvation energy for dielectric inhomogeneity. Solving the steady-state modified PNP…
Density destructors are differentiable and invertible transforms that map multivariate PDFs of arbitrary structure (low entropy) into non-structured PDFs (maximum entropy). Multivariate Gaussianization and multivariate equalization are…
Generating molecular dynamics (MD) trajectories using deep generative models has attracted increasing attention, yet remains inherently challenging due to the limited availability of MD data and the complexities involved in modeling…
Calculating free energy differences is a topic of substantial interest and has many applications including molecular docking and hydration, solvation, and binding free energies which is used in computational drug discovery. However, in…
We study thermodynamic and dynamic properties of a rigid model of the fragile glass forming liquid orthoterphenyl. A system of N=343 molecules is considered in a wide range of densities and temperatures, reaching simulation times up to 1…