相关论文: Geometry Optimization of Crystals by the Quasi-Ind…

This article presents a new and efficient alternative to well established algorithms for molecular geometry optimization. The new approach exploits the approximate decoupling of molecular energetics in a curvilinear internal coordinate…

The detailed atomic structure of quasicrystals has been an open question for decades. Here, we present a quasilattice-conserved optimization method (quasiOPT), with particular quasiperiodic boundary conditions. As the atomic coordinates…

The quasicontinuum (QC) method, originally proposed by Tadmor, Ortiz and Phillips in 1996, is a computational technique that can efficiently handle regular atomistic lattices by combining continuum and atomistic approaches. In the present…

Among the efficient numerical methods based on atomistic models, the quasicontinuum (QC) method, introduced by Tadmor, Ortiz, and Phillips (1996), has attracted growing interest in recent years. Originally, the QC method was developed for…

Finding an optimal match between two different crystal structures underpins many important materials science problems, including describing solid-solid phase transitions, developing models for interface and grain boundary structures. In…

Orthogonal geometric constructions are the basis of many many quantum error-correcting codes (QEC), but strict orthogonality constraints limit design flexibility and resource efficiency. We introduce a quasi-orthogonal geometric framework…

We develop a rigorous framework for modelling the geometry equilibration of crystalline defects. We formulate the equilibration of crystal defects as a variational problems on a discrete energy space and establish qualitatively sharp…

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…

When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…

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…

Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…

Optimal elemental configuration search in crystal is a crucial task to discovering industrially important materials such as lithium-ion battery cathodes. In this paper we present application of quantum approximate optimization algorithm,…

Quasicrystals are one kind of space-filling structures. The traditional crystalline approximant method utilizes periodic structures to approximate quasicrystals. The errors of this approach come from two parts: the numerical discretization,…

A new method to construct quasicrystalline lattices is proposed. It is based on Landau crystallization theory. Like well-known cut and projection methods our approach deals with N dimensional crystallography, but we don't need any…

In the recent papers with Masaki Kashiwara, the author introduced the notion of symmetric crystals and presented the Lascoux-Leclerc-Thibon-Ariki type conjectures for the affine Hecke algebras of type $B$. Namely, we conjectured that…

We consider nonconforming methods for symmetric elliptic problems and characterize their quasi-optimality in terms of suitable notions of stability and consistency. The quasi-optimality constant is determined and the possible impact of…

In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…

We present a quantum-classical hybrid algorithm that simulates electronic structures of periodic systems such as ground states and quasiparticle band structures. By extending the unitary coupled cluster (UCC) theory to describe crystals in…

In materials, certain approximated symmetry operations can exist in a lower-order approximation of the effective model but are good enough to influence the physical responses of the system, and these approximated symmetries were recently…

We construct a Convolution Quadrature (CQ) scheme for the quasilinear subdiffusion equation of order $\alpha$ and supply it with the fast and oblivious implementation. In particular, we find a condition for the CQ to be admissible and…