Related papers: Local structure characterization in particle syste…
Amphiphilic molecules spontaneously form self-assembly structures based on physical conditions such as molecular structure, concentration, and temperature. These structures exhibit various useful functions according to their morphology. The…
Detection of crystal structures from particle positions of crystalline assemblies formed in computer simulations is an unsolved problem. The standard protocol, formulated in the reciprocal space, for structure determination from…
Segregation is a popular phenomenon. It has considerable effects on material performance. To the author's knowledge, there is still no automated objective quantitative indicator for segregation. In order to full fill this task, segregation…
We consider methods for obtaining local lower bounds on characteristics of quantum (correspondingly, classical) systems, i.e. lower bounds valid in the trace norm $\epsilon$-neighborhood of a given state (correspondingly, probability…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…
In previous work, we introduced a method for modeling a configuration of objects in 2D and 3D images using a mathematical "medial/skeletal linking structure." In this paper, we show how these structures allow us to capture positional…
Decades of hardware, methodological, and algorithmic development have propelled molecular dynamics (MD) simulations to the forefront of materials-modeling techniques, bridging the gap between electronic-structure theory and continuum…
The field of particle physics is living very exciting times with a plethora of experiments looking for new physics in complementary ways. This has made increasingly necessary to obtain precise predictions in new physics models in order to…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
In this contribution, cylindrical samples consisting of monodisperse soft (rubber) and stiff (glass) particles are pre-stressed under uniaxial compression. Acoustic P-waves at ultrasound frequencies are superimposed into prepared samples…
The continuous effort towards topological quantum devices calls for an efficient and non-invasive method to assess the conformity of components in different topological phases. Here, we show that machine learning paves the way towards…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
Useful relations describing arbitrary parameters of given quantum systems can be derived from simple physical constraints imposed on the vectors in the corresponding Hilbert space. This is well known and it usually proceeds by partitioning…
Materials for time measurement represent a new class of functional materials, that can be used to fabricate a variety of devices useful for industrial applications, like for example the shelf-life indicators, solid-state chronometers,…
Characterizing increasingly complex quantum systems is a central task in quantum information science, yet experimental costs often scale prohibitively with system size. Certifying key properties using simple local measurements is highly…
Changes in the mechanical properties of granular materials, induced by variations in the intrinsic compressibility of the particles, are investigated by means of numerical simulations based on the combination of the Finite Element and…
Characterizing structural and dynamic properties of proteins and large macromolecular assemblies is crucial to understand the molecular mechanisms underlying biological functions. In the field of Structural Biology, no single method…
We propose a new algorithm for curve skeleton computation which differs from previous algorithms by being based on the notion of local separators. The main benefits of this approach are that it is able to capture relatively fine details and…
Quantitative aspects of computation are important and sometimes essential in characterising the behavior and determining the properties of systems. They are related to the use of physical quantities (storage space, time, bandwidth, etc.) as…
In nonequilibrium statistical physics, quantifying the nearest (and higher-order) neighbors and free volumes of particles in many-body systems is crucial to elucidating the origin of macroscopic collective phenomena, such as glass/granular…