相关论文: How to quantify energy landscapes of solids
Density functional theory is usually formulated in terms of the density in configuration space. Functionals of the momentum-space density have also been studied, and yet other densities could be considered. We offer a unified view from a…
This paper studies the regions of parameter space of engineering design in which performance is sensitive to design parameters. Some of these parameters (for example, the dimensions and compositions of components) constitute the design, but…
The stability of chemically complex nanoparticles is governed by an immense configurational space arising from heterogeneous local atomic environments across surface and interior regions. Efficiently identifying low-energy configurations…
Monte carlo simulation of paths of a large number of impinging electrons in a multi-layered solid allows to define area of spreading electrons (A) to capture overall behavior of the solid. This parameter 'A' follows power law with electron…
Amorphous materials are coming within reach of realistic computer simulations, but new approaches are needed to fully understand their intricate atomic structures. Here, we show how machine-learning (ML)-based techniques can give new,…
We study the thermodynamics of various physical systems in the framework of the Generalized Uncertainty Principle that implies a minimal length uncertainty proportional to the Planck length. We present a general scheme to analytically…
We study the geometric properties of the energy landscape of coarse-grained, off-lattice models of polymers by endowing the configuration space with a suitable metric, depending on the potential energy function, such that the dynamical…
Energy landscape mappings are performed for two different molecular systems under mechanical loads. Barrier heights are observed to scale as $\Delta U\sim\delta^{3/2}$, where $\delta$ is a residual load. Catastrophe theory predicts that…
Energy landscapes play a crucial role in shaping dynamics of many real-world complex systems. System evolution is often modeled as particles moving on a landscape under the combined effect of energy-driven drift and noise-induced diffusion,…
A covariant formalism is used in order to examine the status of Maxwell equations and to unify the concept of balances, for all chemical engineering applications in relation with electrodynamics. The resulting formal structure serves as a…
Topological phases of matter have sparked an immense amount of activity in recent decades. Topological materials are classified by topological invariants that act as a non-local order parameter for any symmetry and condition. As a result,…
We have studied the general properties of the energy thresholds of stability for a three-particle system with short-range interaction. A wide region of the interaction constants and various ratios of the masses of particles are considered.…
The effects of floppy modes in the thermodynamical properties of a system are studied. From thermodynamical arguments, we deduce that floppy modes are not at zero frequency and thus a modified Debye model is used to take into account this…
Predicting quasicrystal structures is a multifaceted problem that can involve predicting a previously unknown phase, predicting the structure of an experimentally observed phase, or predicting the thermodynamic stability of a given…
For amorphous solids, it has been intensely debated whether the traditional view on solids, in terms of the ground state and harmonic low energy excitations on top of it, such as phonons, is still valid. Recent theoretical developments of…
The s=1/2 Ising chain with uniform nearest-neighbor and next-nearest-neighbor coupling is used to construct a system of floating particles characterized by motifs of up to six consecutive local spins. The spin couplings cause the assembly…
Phenomenological nonequilibrium thermodynamics describes how fluxes of conserved quantities such as matter, energy and charge flow from outer reservoirs across a system, and how they irreversibly degrade from one form to another. Stochastic…
Methods for studying droplets in models with quenched disorder are critically examined. Low energy excitations in two dimensional models are investigated by finding minimal energy interior excitations and by computing the effect of bulk…
We establish an energy quantization for constrained Willmore surfaces, where the constraints are given by area, volume, and total mean curvature, assuming that the underlying conformal structures remain bounded. Furthermore, we show strong…
Understanding how to assign internal energy, heat, and work in quantum systems beyond weak coupling remains a central problem in quantum thermodynamics, particularly as the difference between competing definitions becomes increasingly…