Related papers: Point Group Analysis in Particle Simulation Data
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO technique is dramatically different with the genetic algorithm and…
A computer algorithm to search symmetries of crystal structures as implemented in the \texttt{spglib} code is described. An iterative algorithm is employed to robustly identify space group types tolerating a certain amount of distortion in…
We describe a group theoretic analysis of Shor's algorithm and other related hidden subgroup problems in mathematics and relate these to symmetries of molecular and condensed phase assemblies. By recasting Shor's algorithm through the lens…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
Many tools and techniques measure local structure in materials in contexts ranging from biology to geology. We provide a survey of those tools and metrics that are especially useful for analyzing particulate soft matter. The metrics we…
In scintillation detector, scintillation crystals are typically made into 2-dimension modular array. The location of incident gamma-ray need be calibrated due to spatial response nonlinearity. Generally, position histograms, the…
A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant…
Polymorphism, the ability of a compound to crystallize in multiple distinct structures, plays a vital role in determining the physical, chemical, and functional properties of materials. Accurate identification and prediction of polymorphic…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
The geometric optimization of crystal structures is a procedure widely used in Chemistry that changes the geometrical placement of the particles inside a structure. It is called structural relaxation and constitutes a local minimization…
In this paper, we present a cluster algorithm for the simulation of hard spheres and related systems. In this algorithm, a copy of the configuration is rotated with respect to a randomly chosen pivot point. The two systems are then…
Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…
The kinetic mechanisms underlying bottom-up assembly of colloidal particles have been widely investigated in efforts to control crystallization pathways and to direct growth into targeted superstructures for applications including photonic…
Symmetry provides important insight in understanding the nature of phase transitions. In the presence of crystalline symmetries, new phenomena in phase transition can emerge, such as intertwined orders and emergent symmetries. In this work,…
Stable or metastable crystal structures of assembled atoms can be predicted by finding the global or local minima of the energy surface within a broad space of atomic configurations. Generally, this requires repeated first-principles energy…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
Atom arrangement plays a critical role in determining material properties. It is, therefore, essential for materials science and engineering to identify and characterize distinct atom configurations. Currently, crystal structures can be…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
Site-occupancy disorder, defined as the non-periodic occupation of lattice sites in a crystal structure, is a ubiquitous phenomenon in solid-state physics and chemistry. Examples are mineral solid solutions, synthetic non-stoichiometric…