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We report an exhaustive numerical study of the statistical properties of the potential energy landscape of TIP4P/2005, one of the most accurate rigid water models. We show that, in the region where equilibrated configurations can be…
We present the fundamentals of geometrothermodynamics, an approach to study the properties of thermodynamic systems in terms of differential geometric concepts. It is based, on the one hand, upon the well-known contact structure of the…
The concept of robustness of regulatory networks has been closely related to the nature of the interactions among genes, and the capability of pattern maintenance or reproducibility. Defining this robustness property is a challenging task,…
While the properties and the shape of the ground state of a gas of ultracold bosons are well understood in harmonic potentials, they remain for a large part unknown in the case of random potentials. Here, we use the localization-landscape…
We study the nature of and approach to thermal equilibrium in isolated quantum systems. An individual isolated macroscopic quantum system in a pure or mixed state is regarded as being in thermal equilibrium if all macroscopic observables…
In recent years, the unified theory of information and thermodynamics has been intensively discussed in the context of stochastic thermodynamics. The unified theory reveals that information theory would be useful to understand…
Energetic correlations due to polymeric constraints and the locality of interactions, in conjunction with the apriori specification of the existence of a particularly low energy state, provides a method of introducing the aspect of minimal…
Dynamical matching occurs in a variety of important organic chemical reactions. It is observed to be a result of a potential energy surface (PES) having specific geometric features. In particular, a region of relative flatness where…
A fundamental challenge is to understand nonequilibrium statistical mechanics starting from microscopic chaos in the equations of motion of a many-particle system. In this review we summarize recent theoretical advances along these lines.…
The potential energy landscape (PEL) formalism is a valuable approach within statistical mechanics for describing supercooled liquids and glasses. Here we use the PEL formalism and computer simulations to study the pressure-induced…
A number of properties of systems in a nonequilibrium steady state (NESS) are investigated by a generalization of the Onsager-Machlup (OM) path integral approach for systems in an equilibrium state (ES). A thermodynamics formally identical…
We propose a geometric theory of non-equilibrium thermodynamics, namely geometric thermodynamics, using our recent developments of differential-geometric aspects of entropy production rate in non-equilibrium thermodynamics. By revisiting…
Although coarse-grained models have been widely used to explain exotic phenomena in complex fluids, such as droplet formation in living cells, these conventional approaches often fail to capture the intricate microscopic degrees of freedom…
We present a sequence-based probabilistic formalism that directly addresses co-operative effects in networks of interacting positions in proteins, providing significantly improved contact prediction, as well as accurate quantitative…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
The problem of the insensitivity of the macroscopic behavior of any thermodynamical system to partitioning generates a bias between the reproducibility of its macroscopic behavior viewed as the simplest form of causality and its long-term…
For a model glass-former we demonstrate via computer simulations how macroscopic dynamic quantities can be inferred from a PEL analysis. The essential step is to consider whole superstructures of many PEL minima, called metabasins, rather…
We train an equivariant machine learning model to predict energies and forces for a real-world study of hydrogen combustion under conditions of finite temperature and pressure. This challenging case for reactive chemistry illustrates that…
Statistical Mechanics deals with ensembles of microstates that are compatible with fixed constraints and that on average define a thermodynamic macrostate. The evolution of a small system is normally subjected to changing constraints and…
In amorphous materials, groups of particles can rearrange locally into a new stable configuration. Such elementary excitations are key as they determine the response to external stresses, as well as to thermal and quantum fluctuations. Yet,…