Related papers: Potential Energy Landscape in Lennard-Jones binary…
We find that a Lennard-Jones mixture displays a dynamic phase transition between an active regime and an inactive one. By means of molecular dynamics simulations and of a finite-size study, we show that the space time dynamics in the…
We studied the possibility to approximate a Lennard Jones interaction by a pairwise contact potential. First we used a Lennard-Jones potential to design off-lattice, protein-like heteropolymer sequences, whose lowest energy (native)…
connected spin-glass models with a discontinuous transition. In the thermodynamic limit the equilibrium properties in the high temperature phase are described by the schematic Mode Coupling Theory of super-cooled liquids. We show that {\it…
We investigate the energy landscape of two dimensional network models for covalent glasses by means of the lid algorithm. For three different particle densities and for a range of network sizes, we exhaustively analyse many configuration…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
We report the results of a molecular dynamics simulation of a supercooled binary Lennard-Jones mixture. By plotting the self intermediate scattering functions vs. rescaled time, we find a master curve in the $\beta$-relaxation regime. This…
We develop a mathematical model for the energy landscape of polyhedral supramolecular cages recently synthesized by self-assembly [Sun et al., Science 2010]. Our model includes two essential features of the experiment: (i) geometry of the…
We report our studies of the potential energy surface (PES) of selected binary Lennard-Jones clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. Inherent structures and transition states are found by…
The Hubbard model on a two-leg ladder structure has been studied by a combination of series expansions at T=0 and the density-matrix renormalization group. We report results for the ground state energy $E_0$ and spin-gap $\Delta_s$ at…
We have performed a molecular dynamics computer simulation of a supercooled binary Lennard-Jones system in order to compare the dynamical behavior of this system with the predictions of the idealized version of mode-coupling theory (MCT).…
Quasi-saddles or inherent saddles of the potential energy surface, $U$, of a liquid are defined as configurations which correspond to absolute minima of the pseudo-potential surface, $W =\wf$, as identified by a multi-dimensional…
We examine the relaxation of the Kob-Andersen Lennard-Jones binary mixture using Brownian dynamics computer simulations. We find that in accordance with mode-coupling theory the self-diffusion coefficient and the relaxation time show…
We study energy landscape and dynamics of the three-dimensional Heisenberg Spin Glass model in the paramagnetic phase, i.e. for temperature $T$ larger than the critical temperature $T_\mathrm{c}$. The landscape is non-trivially related to…
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…
Energy-based models (EBMs) estimate unnormalized densities in an elegant framework, but they are generally difficult to train. Recent work has linked EBMs to generative adversarial networks, by noting that they can be trained through a…
We present a quantitative comparison at equivalent thermodynamical conditions of bulk and confined dynamical properties of a Lennard Jones binary mixture upon supercooling. Both systems had been previously found to display a behavior in…
Recent consensus on the $N_f=2+1$ equation of state at vanishing chemical potential from different lattice-QCD groups has spoiled the previous agreement with the outcome from the mean-field Polyakov-Nambu-Jona-Lasinio model. In this letter…
The binary additive hard-sphere mixtures have been studied by the Ornstein-Zernike integral equation coupled with the Martynov-Sarkisov (MS) closure approximation. Virial equation of state is computed in the MS approximation. The excess…
The role of the potential energy landscape in determining the relaxation dynamics of model clusters is studied using a master equation. Two types of energy landscape are examined: a single funnel, as exemplified by 13-atom Morse clusters,…
We explore the feasibility of using machine learning methods to obtain an analytic form of the classical free energy functional for two model fluids, hard rods and Lennard--Jones, in one dimension . The Equation Learning Network proposed in…