相关论文: Potential Energy Landscape in Lennard-Jones binary…

Using the Density Matrix Renormalization Group and two-leg ladders, we investigate an electronic two-orbital Hubbard model including plaquette diagonal hopping amplitudes. Our goal is to search for regimes where charges added to the undoped…

Properties of local minima as a function of density are studied in a binary Lennard-Jones system for kinetic equipartition temperatures $T=1.0$ (normal liquid), 0.5 (supercooled liquid), and 0.4 (glass), in reduced units. The number of…

The potential energy landscape (PEL) formalism is a tool within statistical mechanics that has been used in the past to calculate the equation of states (EOS) of classical rigid model liquids at low temperatures, where computer simulations…

We use molecular dynamics simulation results on viscous binary Lennard-Jones mixtures to examine the correlation between the potential energy and the virial. In accord with a recent proposal [U. R. Pedersen et. al. Phys. Rev. Lett. 100,…

We use molecular dynamics simulation to study the relationship between structure and dynamics in supercooled binary Lennard--Jones nanoparticles over a range of particle sizes. The glass transition temperature of the nanoparticles is found…

Relations between the thermodynamics and dynamics of supercooled liquids approaching a glass transition have been proposed over many years. The potential energy surface of model liquids has been increasingly studied since it provides a…

Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means…

Adsorbed gases within, or outside of, carbon nanotubes may be analyzed with an approximate model of adsorption on lattice sites situated on a cylindrical surface. Using this model, the ground state energies of alternative lattice structures…

Developing a low-energy model is essential for understanding unconventional superconductivity in bilayer nickelate La$_3$Ni$_2$O$_7$. Here, we analyze distinct low-energy scenarios of the normal state by downfolding the ab-initio determined…

In this article, we investigate the energy landscape and metastable behavior of the Ising and Potts models on two-dimensional square or hexagonal lattices in the low temperature regime, especially in the absence of an external magnetic…

The binary Kob-Andersen (KA) Lennard-Jones mixture is the standard model for computational studies of viscous liquids and the glass transition. For very long simulations the viscous KA system crystallizes, however, by phase separating into…

We study the liquid-glass transition of the Lennard-Jones binary mixture introduced by Kob and Andersen from a thermodynamic point of view. By means of the replica approach, translating the problem in the study of a molecular liquid, we…

A molecular dynamics study of a two dimensional system of particles interacting through a Lennard-Jones pairwise potential is performed at fixed temperature and vanishing external pressure. As the temperature is increased, a solid-to-liquid…

In this study, a recently introduced order parameter called the weighted coordination number (WCN) was used to investigate the liquid-liquid (LL) phase separation, indicating temperature-dependent coarsening of the LL interface as a…

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…

The Lennard-Jones (LJ) Potential Energy Problem is to construct the most stable form of $N$ atoms of a molecule with the minimal LJ potential energy. This problem has a simple mathematical form $f(x) = 4\sum_{i=1}^N \sum_{j=1,j<i}^N…

Depth, number, and shape of the basins of the potential energy landscape are the key ingredients of the inherent structure thermodynamic formalism introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978…

There are not many kinetic models where it is possible to prove bifurcation phenomena for any value of the Knudsen number. Here we consider a binary mixture over a line with collisions and long range repulsive interaction between different…

The stationary points of the potential energy function of the \phi^4 model on a two-dimensional square lattice with nearest-neighbor interactions are studied by means of two numerical methods: a numerical homotopy continuation method and a…

As a liquid approaches the glass state, its dynamics slows down rapidly, by a few orders of magnitude in a very small temperature range. In the case of light elements and small molecules containing hydrogen (e.g., water), such a process can…