相关论文: How to quantify energy landscapes of solids
An all-atom model of proteins is used to show that the same sequence of amino acids can have many alternative structures, that are very distant from, and that can be as stable as, the corresponding native structure. Such alternative…
Glass-forming systems, which are characterized by a highly disordered energy landscape, have been studied in physics by a simulation-based state space aggregation. The purpose of this article is to develop a path-independent approach within…
Nature's many complex systems--physical, biological, and cultural--are islands of low-entropy order within increasingly disordered seas of surrounding, high-entropy chaos. Energy is a principal facilitator of the rising complexity of all…
We study glassy dynamics using a simulation of three soft Brownian particles confined to a two-dimensional circular region. If the circular region is large, the disks freely rearrange, but rearrangements are rarer for smaller system sizes.…
Despite our present-day inability to predict the topology of the universe it is expected that we should be able to detect it in the near future. A nontrivial detectable topology of the space section of the universe can be probed for all…
A complete characterization of the structure of nuclei can be obtained by combining information arising from inelastic scattering, Coulomb excitation and $\gamma-$decay, together with one- and two-particle transfer reactions. In this way it…
Configurational states that are to be associated, according to Goldstein, with the basins in the potential energy landscape cannot be characterized by any particular basin identifier such as the basin minima, the lowest barrier, the most…
The symmetry energy of nuclear matter is a fundamental ingredient in the investigation of exotic nuclei, heavy-ion collisions and astrophysical phenomena. A recently developed quantum statistical (QS) approach that takes the formation of…
In the $\phi $-mapping theory, the topological current constructed by the order parameters can possess different inner structure. The difference in topology must correspond to the difference in physical structure. The transition between…
To the naked eye, turbulent flows exhibit whirls of many different sizes. To each size, or scale, corresponds a fraction of the total energy resulting from a cascade in five dimensions: scale, time and three-dimensional space. Understanding…
The thermodynamic equilibrium conditions for compact structures composed by mass varying particles are discussed assuming that the so-called dynamical mass behaves like an additional extensive thermodynamic degree of freedom. It then…
In this paper, we give an overview of some recent work on applying tools from category theory in finite model theory, descriptive complexity, constraint satisfaction, and combinatorics. The motivations for this work come from Computer…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Energy landscapes provide a valuable means for studying the folding dynamics of short RNA molecules in detail by modeling all possible structures and their transitions. Higher abstraction levels based on a macro-state decomposition of the…
Computer simulations of a model glass-forming system are presented, which are particularly sensitive to the correlation between the dynamics and the topography of the potential energy landscape. This analysis clearly reveals that in the…
We explore the ground-state properties of nuclear clusters embedded in a gas of nucleons with the help of Skyrme-Hartree-Fock microscopic calculations. Two alternative representations of clusters are introduced, namely coordinate-space and…
The kinetics of ordering and concurrent ordering and clustering is analyzed with an equation of motion initially developed to account for dissipative processes in quantum systems. A simplified energy eigenstructure, or…
This work makes analytic progress in the deterministic study of turbulence in Hamiltonian systems by identifying two types of energy cascade solutions and the corresponding large- and small-scale structures they generate. The first cascade…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…