相关论文: How to quantify energy landscapes of solids

A database of minima and transition states corresponds to a network where the minima represent nodes and the transition states correspond to edges between the pairs of minima they connect via steepest-descent paths. Here we construct…

Physical systems are frequently modeled as sets of points in space, each representing the position of an atom, molecule, or mesoscale particle. As many properties of such systems depend on the underlying ordering of their constituent…

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…

It is analyzed whether the potential energy landscape of a glass-forming system can be effectively mapped on a random model which is described in statistical terms. For this purpose we generalize the simple trap model of Bouchaud and…

By means of identical cubic elements, we generate a partition of a volume in which a particle-based cosmological simulation is carried out. In each cubic element, we determine the gas particles with a normalized density greater than an…

We examine metastable configurations of a two-dimensional system of interacting particles on a quenched random potential landscape and ask how the configurational pair correlation function is related to the particle interactions and the…

Smartphones, laptops, and data centers are CMOS-based technologies that ushered our world into the information age of the 21st century. Despite their advantages for scalable computing, their implementations come with surprisingly large…

There is a very natural map from the configuration space of n distinct points in Euclidean 3-space into the flag manifold U(n)/U(1)^n, which is compatible with the action of the symmetric group. The map is well-defined for all…

We calculate the degree to which the final structure of the local groundstate in a liquid is a function of the strength of a perturbing potential applied during energy minimization. This structural susceptibility is shown to correlate well…

In this paper we consider the problem of characterizing the minimum energy configurations of a finite system of particles interacting between them due to attracting or repulsive forces given by a certain inter molecular potential. We limit…

An equilibrium theory of classical fluids based on the space distribution among the particles is derived in the framework of the energy minimization method. This study is motivated by current difficulties of evaluation of optical properties…

We analyze the properties of a Lennard-Jones system at the level of the potential energy landscape. After an exhaustive investigation of the topological features of the landscape of the systems, obtained studying small size sample, we…

In this work we introduce a procedure to find localized structures with finite energy. We start dealing with global monopoles, and add a new contribution to the potential of the scalar fields, to balance the contribution of the angular…

We investigate ground state configurations of atomic systems in two dimensions interacting via short range pair potentials. As the number of particles tends to infinity, we show that low-energy configurations converge to a macroscopic…

Local minima and the saddle points separating them in the energy landscape are known to dominate the dynamics of biopolymer folding. Here we introduce a notion of a "folding funnel" that is concisely defined in terms of energy minima and…

Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…

Topological Quantum Chemistry (TQC) has recently emerged as a instrumental tool to characterize the topological nature of both fermionic and bosonic band structures. TQC is based on the study of band representations and the localization of…

Scientific research in many fields routinely requires the analysis of large datasets, and scientists often employ workflow systems to leverage clusters of computers for their data analysis. However, due to their size and scale, these…

In amorphous materials, groups of particles can rearrange locally into a new stable configuration. Such elementary excitations are key as they determine the response to external stresses, as well as to thermal and quantum fluctuations. Yet,…

Supercooled liquids are metastable states realized by suppressing crystallization below the melting temperature. While it is well established that their dynamics slow down dramatically and become spatially heterogeneous upon cooling, the…