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Crystal structure design is important for the discovery of new highly functional materials because crystal structure strongly influences material properties. Crystal structures are composed of space-filling polyhedra, which affect material properties such as ionic conductivity and dielectric constant. However, most conventional methods of crystal structure prediction use random structure generation methods that do not take space-filling polyhedra into account, contributing to the inefficiency of materials development. In this work, we propose a crystal structure generation method based on discrete geometric analysis of polyhedra information. In our method, the shape and connectivity of a space-filling polyhedron are represented as a dual periodic graph, and the crystal structure is generated by the standard realization of this graph. We demonstrate that this method can correctly generate face-centered cubic, hexagonal close-packed, and body-centered cubic structures from dual periodic graphs. This work is a first step toward generating undiscovered crystal structures based on the target polyhedra, leading to major advances in materials design in areas including electronics and energy storage.

Entangled objects such as entangled graphs and weaves are often seen in nature. In the present article, two identical graphs entangled, and weaves with two different color threads are studied. A method to identify stable configurations in the three dimensional space of a given topological entangled structure, a planar graph with crossing information, is proposed by analyzing the steepest descent flow of the energy functional with repulsive interactions. The existence and uniqueness of a solution in the entangled case. In the untangled case, a weave has a unique tangle decomposition with height order, whose components are moving away each other in the order $t^{1/3}$ as time $t$ goes to the infinity., Comment: 37 pages, 4 figures

A discrete harmonic surface is a trivalent graph which satisfies the balancing condition in the 3-dimensional Euclidean space and achieves energy minimizing under local deformations. Given a topological trivalent graph, a holomorphic function, and an associated discrete holomorphic quadratic form, a version of the Weierstrass representation formula for discrete harmonic surfaces in the 3-dimensional Euclidean space is proposed. By using the formula, a smooth converging sequence of discrete harmonic surfaces is constructed, and its limit is a classical minimal surface defined with the same holomorphic data. As an application, we have a discrete approximation of the Enneper surface.

We find that simple neural networks with ReLU activation generate polytopes as an approximation of a unit sphere in various dimensions. The species of polytopes are regulated by the network architecture, such as the number of units and layers. For a variety of activation functions, generalization of polytopes is obtained, which we call neural polytopes. They are a smooth analogue of polytopes, exhibiting geometric duality. This finding initiates research of generative discrete geometry to approximate surfaces by machine learning., Comment: 5 pages, 9 figures. v2: References added. Accepted at the 1st Workshop on the Synergy of Scientific and Machine Learning Modeling at International Conference on Machine Learning (ICML), Honolulu, Hawaii, USA. 2023

We propose a method to calculate wave functions and energies not only of the ground state but also of low-lying excited states using a deep neural network and the unsupervised machine learning technique. For systems composed of identical particles, a simple method to perform symmetrization for bosonic systems and antisymmetrization for fermionic systems is also proposed., Comment: 23 pages, 18 figures, 8 tables; Typo of Eq. (25) corrected

This is an unrefereed lecture note based on lectures in 'Introductory Workshop on Discrete Differential Geometry' at Korea University on January 21--24, 2019. In this note, we discuss topological crystallography, which is a mathematical theory of crystal structures. The most symmetric structure among all placements of the graph is obtained by a variational principle in topological crystallography. We also discuss a theory of trivalent discrete surfaces in $3$-dimensional Euclidean space, which are mathematical models of crystal/molecular structures., Comment: 44 pages, 38 figures, and 1 table. available at http://math.korea.ac.kr/_res/math/etc/AnamLectureNotesVol2_20200210.pdf

We are concerned with spectral problems of the Goldberg-Coxeter construction for $3$- and $4$-valent finite graphs. The Goldberg-Coxeter constructions $\mathrm{GC}_{k,l}(X)$ of a finite $3$- or $4$-valent graph $X$ are considered as "subdivisions" of $X$, whose number of vertices are increasing at order $O(k^2+l^2)$, nevertheless which have bounded girth. It is shown that the first (resp. the last) $o(k^2)$ eigenvalues of the combinatorial Laplacian on $\mathrm{GC}_{k,0}(X)$ tend to $0$ (resp. tend to $6$ or $8$ in the $3$- or $4$-valent case, respectively) as $k$ goes to infinity. A concrete estimate for the first several eigenvalues of $\mathrm{GC}_{k,l}(X)$ by those of $X$ is also obtained for general $k$ and $l$. It is also shown that the specific values always appear as eigenvalues of $\mathrm{GC}_{2k,0}(X)$ with large multiplicities almost independently to the structure of the initial $X$. In contrast, some dependency of the graph structure of $X$ on the multiplicity of the specific values is also studied., Comment: 23 pages, 11 figures, authors' final version (to appear in The Electronic Journal of Combinatorics)

Given a trivalent graph in the 3-dimensional Euclidean space, we call it a discrete surface because it has a tangent space at each vertex determined by its neighbor vertices. To abstract a continuum object hidden in the discrete surface, we introduce a subdivision method by applying the Goldberg-Coxeter subdivision and discuss the convergence of a sequence of discrete surfaces defined inductively by the subdivision. We also study the limit set as the continuum geometric object associated with the given discrete surface., Comment: 22 pages, 10 figures and 2 tables

In the present paper, we propose a new discrete surface theory on 3-valent embedded graphs in the 3-dimensional Euclidean space which are not necessarily discretization or approximation of smooth surfaces. The Gauss curvature and the mean curvature of discrete surfaces are defined which satisfy properties corresponding to the classical surface theory. We also discuss the convergence of a family of subdivided discrete surfaces of a given 3-valent discrete surface by using the Goldberg-Coxeter construction. Although discrete surfaces in general have no corresponding smooth surfaces, we may find one as the limit., Comment: 39 pages, 13 figures, 3 tables

We constructed physically stable sp2 negatively curved cubic carbon structures which reticulate a Schwarz P-like surface. The method for constructing such crystal structures is based on the notion of the standard realization of abstract crystal lattices. In this paper, we expound on the mathematical method to construct such crystal structures.

In this paper, we study optimization of the first eigenvalue of the heat equation with spatially nonuniform conductivity on a bounded domain under several constraints for the conductivity. We consider this problem in various boundary conditions and various type of topology of domains. As a result, we numerically observe several common criteria of the conductivity for optimizing eigenvalues in terms of corresponding eigenfunctions, which are independent of topology of domains and boundary conditions. The geometric characterization of optimizers are also numerically observed., Comment: 22 pages, 177 figures

For the reduction ordinary differential equation due to Baird and Kamissoko \cite{BK} for biharmonic maps from a Riemannian manifold $(M^m,g)$ into another one $(N^n,h)$, we show that this ODE has no global positive solution for every $m\geq 5$. On the contrary, we show that there exist global positive solutions in the case $m=3$. As applications, for the the Riemannian product $(M^3,g)$ of the line and a Riemann surface, we construct the new metric $\widetilde{g}$ on $M^3$ conformal to $g$ such that every nontrivial product harmonic map from $M^3$ with respect to the original metric $g$ must be biharmonic but not harmonic with respect to the new metric $\widetilde{g}$., Comment: 26 pages, 6 figures