Related papers: Exploring canyons in glassy energy landscapes usin…
It is difficult to relate the properties of liquids and glasses directly to their structure because of complexity in the structure which defies precise definition. The potential energy landscape (PEL) approach is a very insightful way to…
The dynamics of glass formation in monatomic and binary liquids are studied numerically using a microscopic field theory for the evolution of the time-averaged atomic number density. A stochastic framework combining phase field crystal free…
We study the energy landscapes of particles with short-range attractive interactions as the range of the interactions increases. Starting with the set of local minima for $6\leq N\leq12$ hard spheres that are "sticky", i.e. they interact…
Hybrid fluid models, consisting of two sectors with more weakly and more strongly self-interacting degrees of freedom coupled consistently as in the semi-holographic framework, have been shown to exhibit an attractor surface for Bjorken…
The energy landscapes of proteins have evolved to be different from most random heteropolymers. Many studies have concluded that evolutionary selection for rapid and reliable folding to a given structure that is stable at biological…
We numerically study the zero-temperature relaxation dynamics of several glass-forming models to their inherent structures, following quenches from equilibrium configurations sampled across a wide range of initial temperatures. In a…
In order to understand the long-standing problem of the nature of glass states, we performed intensive simulations on the thermodynamic properties and potential energy surface of an ideal glass. We found that the atoms of an ideal glass…
Time scales associated with activated transitions between glassy metastable states of a free energy functional appropriate for a dense hard sphere system are calculated by using a new Monte Carlo method for the local density variables. We…
We study slow dynamics of particles moving in a matrix of immobile obstacles using molecular dynamics simulations. The glass transition point decreases drastically as the obstacle density increases. At higher obstacle densities, the…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
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 present a method to search low energy configurations of polar molecules in the complex potential energy surfaces associated with dense fluids. The search is done in the configurational space of the translational and rotational degrees of…
The nature of defects in amorphous materials, analogous to vacancies and dislocations in crystals, remains elusive. Here we explore their nature in a three-dimensional microscopic model glass-former which describes granular, colloidal,…
We study the distribution of overlaps of glassy minima, taking proper care of residual symmetries of the system. Ensembles of locally stable, low lying glassy states are efficiently generated by rapid cooling from the liquid phase which has…
We use molecular simulation to study the structural and dynamic properties of glassy nanoclusters formed both through the direct condensation of the vapor below the glass transition temperature, without the presence of a substrate, and…
Simulating and predicting dynamics of quantum many-body systems is extremely challenging, even for state-of-the-art computational methods, due to the spread of entanglement across the system. However, in the long-wavelength limit, quantum…
We investigate the kinetics and the free energy landscape of the crystallization of hard spheres from a supersaturated metastable liquid though direct simulations and forward flux sampling. In this first paper, we describe and test two…
Energy functions for pure and heterogenous systems are one of the backbones for molecular simulation of condensed phase systems. With the advent of machine learned potential energy surfaces (ML-PESs) a new era has started. Statistical…
We introduce time correlation functions between Inherent Structures (IS) of a supercooled liquid. We show that these functions are useful to relate the slowing down of the dynamics to the structure of the energy landscape near the glass…
In spin glass models one can remove minimization of free energy by some order parameter. One can consider hierarchy of order parameters. It is possible to divide energy among these parts. We can consider relaxation process in glass system…