Related papers: A stroll in the energy landscape
Multidimensional potential energy landscapes (PELs) have a Gaussian distribution for the energies of the minima, but at the same time the distribution of the hyperareas for the basins of attraction surrounding the minima follows a…
The energy landscape dictates pathways and outcomes in supramolecular selfassembly, yet harnessing it from the nano to the macro scales remains a major challenge. Here, we demonstrate liquid liquid phase separation (LLPS) as a powerful tool…
The techniques which allow the numerical evaluation of the statistical properties of the potential energy landscape for models of simple liquids are reviewed and critically discussed. Expressions for the liquid free energy and its…
We develop an efficient numerical algorithm for the identification of a large number of saddle points of the potential energy function of Lennard- Jones clusters. Knowledge of the saddle points allows us to find many thousand adjacent…
We consider the relationship between the temperature at which averaged energy landscape properties change sharply ($T_{o}$), and the breakdown of mean-field treatments of the dynamics of supercooled liquids. First, we show that the solution…
We study the thermodynamics and the properties of the stationary points (saddles and minima) of the potential energy for a phi^4 mean field model. We compare the critical energy Vc (i.e. the potential energy V(T) evaluated at the phase…
The effects of floppy modes in the thermodynamical properties of a system are studied. From thermodynamical arguments, we deduce that floppy modes are not at zero frequency and thus a modified Debye model is used to take into account this…
We explore whether the topology of energy landscapes in chemical systems obeys any rules and what these rules are. To answer this and related questions we use several tools: (i)Reduced energy surface and its density of states, (ii)…
The potential energy landscape, PEL, theory stands as one of the most successful frameworks for understanding supercooled liquids and glassy systems. A central element of this theory is the configurational entropy, Sc, which is…
A geometric analysis of the global properties of the energy landscape of a minimalistic model of a polypeptide is presented, which is based on the relation between dynamical trajectories and geodesics of a suitable manifold, whose metric is…
We investigate a classical lattice system with $N$ particles. The potential energy $V$ of the scalar displacements is chosen as a $\phi ^4$ on-site potential plus interactions. Its stationary points are solutions of a coupled set of…
Recent molecular dynamics (MD) simulations of liquid silica, using the ``BKS'' model [Van Beest, Kramer and van Santen, Phys. Rev. Lett. {\bf 64}, 1955 (1990)], have demonstrated that the liquid undergoes a dynamical crossover from…
Hard-sphere models exhibit many of the same kinds of supercooled-liquid behavior as more realistic models of liquids, but the highly non-analytic character of their potentials makes it a challenge to think of that behavior in…
Given discrete degrees of freedom (spins) on a graph interacting via an energy function, what can be said about the energy local minima and associated inherent structures? Using the lid algorithm in the context of a spin glass energy…
We study the energy-landscape network of Lennard-Jones clusters as a model of a glass forming system. We find the stable basins and the first order saddles connecting them, and identify them with the network nodes and links, respectively.…
State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…
Computer simulations of a model glass-forming system are presented, which are particularly sensitive to the correlation between the dynamics and the topography of the potential energy landscape. This analysis clearly reveals that in the…
This paper is about nonequilibrium steady states (NESS) of a class of stochastic models in which particles exchange energy with their "local environments" rather than directly with one another. The physical domain of the system can be a…
We recover the so-called field-road diffusion model as the hydrodynamic limit of an interacting particle system. The former consists of two parabolic PDEs posed on two sets of different dimensions (a "field" and a "road" in a population…
Minimal models of active and driven particles have recently been used to elucidate many properties non-equilibrium systems. However, the relation between energy consumption and changes in the structure and transport properties of these…