Related papers: Crystal structure solution from experimentally det…
In this paper, we study the construction of structural models for the description of substitutional defects in crystalline materials. Predicting and designing the atomic structures in such systems is highly challenging due to the…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…
We present a genetic algorithm (GA) for structural search that combines the speed of structure exploration by classical potentials with the accuracy of density functional theory (DFT) calculations in an adaptive and iterative way. This…
Due to the subtle balance of intermolecular interactions that govern structure-property relations, predicting the stability of crystal structures formed from molecular building blocks is a highly non-trivial scientific problem. A…
The increased time- and length-scale of classical molecular dynamics simulations have led to raw data flows surpassing storage capacities, necessitating on-the-fly integration of structural analysis algorithms. As a result, algorithms must…
Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with…
In our previous paper [H. K., J.Stat.Mech.(2015) P08020], we investigated an interacting-particle model with infinite-range cosine potentials, and derived the partition function which shows solid-fluid phase transition by exact calculation.…
Global optimization of crystal compositions is a significant yet computationally intensive method to identify stable structures within chemical space. The specific physical properties linked to a three-dimensional atomic arrangement make…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
When an external field is applied across a liquid-crystal cell, the twist and tilt distributions cannot be calculated analytically and must be extracted numerically. In the standard approach, the Euler-Lagrange equations are derived from…
A procedure for the construction and the classification of multilattices in arbitrary dimension is proposed. The algorithm allows to determine explicitly the location of the points of a multilattice given its space group, and to determine…
Experimentally obtained X-ray diffraction (XRD) patterns can be difficult to solve, precluding the full characterization of materials, pharmaceuticals, and geological compounds. Herein, we propose a method based upon a multi-objective…
How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a…
Materials discovery via high-throughput methods relies on the availability of structural prototypes, which are generally decorated with varying combinations of elements to produce potential new materials. To facilitate the automatic…
Crystalline materials are widely used in technological applications, yet their discovery remains a significant challenge. As their properties are driven by structure, crystal structure prediction (CSP) methods play a central role in…
We explore data reduction and correction steps and processed data reproducibility in the emerging single crystal total scattering based technique of three-dimensional differential atomic pair distribution function (3D-$\Delta$PDF) analysis.…
Whereas knowledge of a crystalline material's unit cell is fundamental to understanding the material's properties and behavior, there are not obvious analogues to unit cells for disordered materials despite the frequent existence of…