Related papers: Crystal structure optimisation using an auxiliary …
This research demonstrates that Ising machines can effectively solve optimal elemental configuration searches in crystals, with Au-Cu alloys serving as an example. The energy function is derived using the cluster expansion method in 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…
Mathematical crystal chemistry views crystal structures as the optimal solutions of mathematical optimization problem formalizing inorganic structural chemistry. This paper introduces the minimum and maximum atomic radii depending on the…
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…
New crystal structures are frequently derived by performing ionic substitutions on known crystal structures. These derived structures are then used in further experimental analysis, or as the initial guess for structural optimization in…
We consider a class of liquid crystal free-boundary problems for which both the equilibrium shape and internal configuration of a system must simultaneously be determined, for example in films with air- or fluid-liquid crystal interfaces…
This paper demonstrates how pre-knowledge of a crystal structure, including the constituent fragments, the atomic connectivity, and the approximate bond lengths, etc., can be utilized in the partial-structure R1 (pR1) and the single-atom R1…
Ground state structures found in nature are in many cases of high symmetry. But structure prediction methods typically render only a small fraction of high symmetry structures. Especially for large crystalline unit cells there are many low…
In the framework of density functional theory (DFT) simulations of molecules and materials, anharmonic terms of the potential energy surface are commonly computed numerically, with an associated cost that rapidly increases with the size of…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
A novel low complexity method to perform self-consistent electronic-structure calculations using the Kohn-Sham formalism of density functional theory is presented. Localization constraints are neither imposed nor required thereby allowing…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
The crystalline structure of nuclear matter is investigated in the standard Skyrme model with massive pions. A semi-analytic method is developed to determine local minima of the static energy functional with respect to variations of both…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…
Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…
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…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
Crystal structure determines properties of materials. With the crystal structure of a chemical substance, many physical and chemical properties can be predicted by first-principles calculations or machine learning models. Since it is…
In this paper we present a comprehensive study on the multi-objective optimization of two-dimensional porous phononic crystals (PnCs) in both square and triangular lattices with the reduced topology symmetry of the unit-cell. The fast…