Related papers: Energy Landscapes for Digital Alchemy
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…
Based on a recently introduced metric for measuring distances between configurations, we in- troduce distance-energy (DE) plots to characterize the potential energy surface (PES) of clusters. Producing such plots is computationally feasible…
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…
We introduce a representation of any atom in any chemical environment for the generation of efficient quantum machine learning (QML) models of common electronic ground-state properties. The representation is based on scaled distribution…
Recent efforts to deal with the complexities of the liquid state, particularly those of glassforming systems, have focused on the "energy landscape" as a means of dealing with the collective variables problem [1]. The "basins of attraction"…
While ubiquitous, energy redistribution remains a poorly understood facet of the nonequilibrium thermodynamics of biomolecules. At the molecular level, finite-size effects, pronounced nonlinearities, and ballistic processes produce behavior…
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…
We study numerically the configuration space at low energy of electron glasses. We consider systems with Coulomb interactions, short-range interactions and no interactions. First, we calculate the integrated density of configurations as a…
Exploring search spaces is one of the most unpredictable challenges that has attracted the interest of researchers for decades. One way to handle unpredictability is to characterise the search spaces and take actions accordingly. A…
A microscopically resolved picture of energy flow in atom-diatom collisions is essential for understanding the non-equilibrium chemistry in rarefied and hypersonic gas flow. Here, a comprehensive ensemble of quasi-classical trajectories on…
We use so-called geometrical approach in description of transition from regular motion to chaotic in Hamiltonian systems with potential energy surface that has several local minima. Distinctive feature of such systems is coexistence of…
Hard combinatorial optimization problems deal with the search for the minimum cost solutions (ground states) of discrete systems under strong constraints. A transformation of state variables may enhance computational tractability. It has…
We consider an interacting particle system in continuous configuration space. The pair interaction has an attractive part. We show that, at low density, the system behaves approximately like an ideal mixture of clusters (droplets): we prove…
The global minima of clusters bound by a Dzugutov potential form non-compact polytetrahedral clusters mainly composed of interpenetrating and face-sharing 13-atom icosahedra. As the size increases, these icosahedral units first form linear…
Diffusive operations, which mix the populations of different elements of phase space, can irreversibly transform a given initial state into any of a spectrum of different states from which no further energy can be extracted through…
We present studies of the potential energy landscape of selected binary Lennard-Jones thirteen atom clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. We analyze the energy landscapes of the studied…
As biochemical systems may frequently suffer from limited energy resources so that internal molecular fluctuation has to be utilized to induce random rhythm, it is still a great theoretical challenge to understand the elementary principles…
The equation of state for a liquid in equilibrium, written in the potential energy landscape formalism, is generalized to describe out-of-equilibrium conditions. The hypothesis that during aging the system explores basins associated to…
We consider the ability of local quantum dynamics to solve the energy matching problem: given an instance of a classical optimization problem and a low energy state, find another macroscopically distinct low energy state. Energy matching is…
We present a statistical method for complex energy landscape exploration which provides information on the metastable states--or valleys--actually explored by an unperturbed aging process following a quench. Energy fluctuations of record…