Related papers: Crystal skeletons: Combinatorics and axioms
We developed a density functional theory-free approach for crystal structure prediction via combing graph network (GN) and Bayesian optimization (BO). GN is adopted to establish the correlation model between crystal structure and formation…
The study of string C-group representations of rank at least $n/2$ for the symmetric group $S_n$ has gained a lot of attention in the last fifteen years. In a recent paper, Cameron et al. gave a list of permutation representation graphs of…
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…
Consider Kashiwara's crystal associated to a highest weight representation of a symmetric Kac-Moody algebra. There is a geometric realization of this object using Nakajima's quiver varieties, but in many particular cases it can also be…
Mason and Remmel introduced a basis for quasisymmetric functions known as the row-strict quasisymmetric Schur functions. This basis is generated combinatorially by fillings of composition diagrams that are analogous to the row-strict…
We study properties of semi-elementary imsets and elementary imsets introduced by Studeny (2005). The rules of the semi-graphoid axiom (decomposition, weak union and contraction) for conditional independence statements can be translated…
In 1995, Stanley introduced the chromatic symmetric function of a graph, which specializes to its chromatic polynomial, and which has been the focus of intense research. In 2017, Shareshian, Wachs, and Ellzey defined a refinement of this…
In this paper the problem of the theory of a quasicrystal structures - the determination of coordinates of each atom of quasicrystal in analytical form - is solved. Within the framework of the proposed model a periodic crystal can be…
The ionic bonding across the lattice and ordered microscopic structures endow crystals with unique symmetry and determine their macroscopic properties. Unconventional crystals, in particular, exhibit non-traditional lattice structures or…
The architecture of infinite structures with non-crystallographic symmetries can be modeled via aperiodic tilings, but a systematic construction method for finite structures with non-crystallographic symmetry at different radial levels is…
This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (June 2021). Experimental approaches to crystal comparisons…
Consider $(\mathbb{C}^*)^k$ acting on $\mathbb{C}^N$ satisfying certain 'quasi-symmetric' condition which produces a class of toric Calabi-Yau GIT quotient stacks. Using subcategories of $Coh([\mathbb{C}^N / (\mathbb{C}^*)^k])$ generated by…
We present a variation of quasi-isometry to approach the problem of defining a geometric notion equivalent to commensurability. In short, this variation can be summarized as "quasi-isometry with uniform parameters for a large enough family…
Henriques and Kamnitzer have defined a commutor for the category of crystals of a finite-dimensional complex reductive Lie algebra that gives it the structure of a coboundary category (somewhat analogous to a braided monoidal category).…
Crystal structure prediction algorithms have become powerful tools for materials discovery in recent years, however, they are usually limited to relatively small systems. The main challenge is that the number of local minima grows…
Model sets play a fundamental role in structure analysis of quasicrystals. The diffraction diagram of a quasicrystal admits as symmetry group a finite group G, and there is a G-cluster C (union of orbits of G) such that the quasicrystal can…
We introduce the notion of (abelian) similarity scheme, as a constructive model for topological self-similar fractals, in the same way in which the notion of iterated function system furnishes a constructive notion of self-similar fractals…
In this paper, we investigate the graphs in which all balls are convex and the groups acting on them geometrically (which we call CB-graphs and CB-groups). These graphs have been introduced and characterized by Soltan and Chepoi (1983) and…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
Motivated by striped correlated quantum matter, and the recently developed duality between elasticity of a two-dimensional (2D) crystal and a gauge theory, we derive a dual coupled U(1) vector gauge theory for a two-dimensional (2D) quantum…