相关论文: How to quantify energy landscapes of solids

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…

Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the…

Much of the information about the multi-valley structure of disordered spin systems can be convened in a simple tree structure -- a barrier tree -- the leaves and internal nodes of which represent, respectively, the local minima and the…

We propose a method for the simulation of particle fragmentation based on the calculation of the energy landscape inside the particle. The landscape of strain energy is calculated in terms of internal stress using the principles of damage…

We perform a comprehensive survey of the potential energy landscapes of 13-atom Morse clusters, and describe how they can be characterized and visualized. Our aim is to detail how the global features of the funnel-like surface change with…

The degeneracy of two-phase disordered microstructures consistent with a specified correlation function is analyzed by mapping it to a ground-state degeneracy. We determine for the first time the associated density of states via a Monte…

We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo…

We investigate the self-organization of point-particles with short-range interactions modeled via simple 1D and 2D Hubbard-like models. We show how various properties emerge such as, boson-like ordering leading to topological structures in…

Stability landscapes are useful for understanding the properties of dynamical systems. These landscapes can be calculated from the system's dynamical equations using the physical concept of scalar potential. Unfortunately, for most…

It is possible in principle to probe the many--atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [\textit{Phys. Rev. E} {\bf…

The low-temperature quasi-universal behavior of amorphous solids has been attributed to the existence of spatially-localized tunneling defects found in the low-energy regions of the potential energy landscape. Computational models of…

Recent work suggests that Heisenberg spin glasses may belong to the same universality class than structural glasses. Indeed, finding a lattice equivalent for supercooled liquids would probably allow easier numerical and analytical studies,…

Topology is a fundamental aspect of quantum physics, and it has led to key breakthroughs and results in various fields of quantum materials. In condensed matters, this has culminated in the recent discovery of symmetry-protected topological…

Several commonly observed physical and biological systems are arranged in shapes that closely resemble an honeycomb cluster, that is, a tessellation of the plane by regular hexagons. Although these shapes are not always the direct product…

The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…

The equilibrium shape of crystals is a fundamental property of both aesthetic appeal and practical import. It is also a visible macro-manifestation of the underlying atomic-scale forces and chemical makeup, most conspicuous in…

We present a statistical mechanical description of randomly packed spherical particles, where the average coordination number is treated as a macroscopic thermodynamic variable. The overall packing entropy is shown to have two…

We argue for a convergence of crystallography, materials science and biology, that will come about through asking materials questions about biology and biological questions about materials, illuminated by considerations of information. The…

In contrast to the gaseous and the solid states, the liquid state does not have a simple model that could be developed into a quantitative theory. A central issue in the understanding of liquids is to estimate the energy state of liquids.…

The new mathematical framework based on the free energy of pure classical fluids presented in [R. D. Rohrmann, Physica A 347, 221 (2005)] is extended to multi-component systems to determine thermodynamic and structural properties of…