Related papers: A microscopically-based, global landscape perspect…
We develop a framework for understanding the difference between strong and fragile behavior in the dynamics of glass-forming liquids from the properties of the potential energy landscape. Our approach is based on a master equation…
We present a simple mathematical model of glassy dynamics seen as a random walk in a directed, weighted network of minima taken as a representation of the energy landscape. Our approach gives a broader perspective to previous studies…
Integrating motion into static images not only enhances visual expressiveness but also creates a sense of immersion and temporal depth, establishing it as a longstanding and impactful theme in artistic expression. Fluid elements such as…
We present a numerical study of the statistical properties of the potential energy landscape of a simple model for strong network-forming liquids. The model is a system of spherical particles interacting through a square well potential,…
We analyze differences in dynamics and in properties of the sampled potential energy landscape between different equilibrium trajectories, for a system of rigid water molecules interacting with a two body potential. On entering in the…
Features of the energy landscape sampled by supercooled liquids are numerically analyzed for several Lennard-Jones like model systems. The properties of quasisaddles (minima of the square gradient of potential energy W=|grad V|^2), are…
In order to efficiently explore the chemical space of all possible small molecules, a common approach is to compress the dimension of the system to facilitate downstream machine learning tasks. Towards this end, we present a data driven…
The concept of fragility provides a possibility to rank different supercooled liquids on the basis of the temperature dependence of dynamic and/or thermodynamic quantities. We recall here the definitions of kinetic and thermodynamic…
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…
Understanding glass formation by quenching remains a challenge in soft condensed matter physics. Recent numerical studies on steepest descent dynamics, which is one of the simplest models of quenching, revealed that quenched liquids undergo…
Free-energy landscape theory is often used to describe complex molecular systems. Here, a microscopic description of water structure and dynamics based on configuration-space-networks and molecular dynamics simulations of the TIP4P/2005…
Energy landscapes provide a conceptual framework for structure prediction, and a detailed understanding of their topological features is necessary to develop efficient methods for their exploration. The ability to visualise these surfaces…
Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…
We show that the various crossovers between dynamical regimes observed in experiments and simulations of supercooled liquids can be explained in simple terms from the existence and statistical properties of dynamical heterogeneities. We…
We investigate the multi-valley energy landscape of a 3-D on-lattice network model for covalent glasses, numerically determining the shape of the valleys, the local density of states, the density of minima and the local connectivity. We…
A variety of methods are developed for characterising the free energy landscapes of continuum, Landau-type free energy models. Using morphologies of lipid vesicles and a multistable liquid crystal device as examples, I show that the methods…
We analyze the properties of a Lennard-Jones system at the level of the potential energy landscape. After an exhaustive investigation of the topological features of the landscape of the systems, obtained studying small size sample, we…
A central goal of protein-folding theory is to predict the stochastic dynamics of transition paths --- the rare trajectories that transit between the folded and unfolded ensembles --- using only thermodynamic information, such as a…
These lecture notes can be read in two ways. The first two Sections contain a review of the phenomenology of several physical systems with slow nonequilibrium dynamics. In the Conclusions we summarize the scenario derived from the solution…
Despite the significant recent progress in deep generative models, the underlying structure of their latent spaces is still poorly understood, thereby making the task of performing semantically meaningful latent traversals an open research…