Related papers: Numerical Methods for Quasicrystals
Crystal structures can be viewed as assemblies of space-filling polyhedra, which play a critical role in determining material properties such as ionic conductivity and dielectric constant. However, most conventional crystal structure…
How are the symmetries encoded in quasicrystals? As a compensation for the lack of translational symmetry, quasicrystals admit non-crystallographic symmetries such as 5- and 8-fold rotations in two-dimensional space. It is originated from…
This paper studies a method, which has been proposed in the Physics literature by [8, 7, 10], for estimating the quasi-stationary distribution. In contrast to existing methods in eigenvector estimation, the method eliminates the need for…
Matrix configurations coming from matrix models comprise many important aspects of modern physics. They represent special quantum spaces and are thus strongly related to noncommutative geometry. In order to establish a semiclassical limit…
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…
The classical field approximation is widely used to better understand the predictions of ultra-light dark matter. Here, we use the truncated Wigner approximation method to test the classical field approximation of ultra-light dark matter.…
In this paper, a modification of the conventional approximations to the quasi-maximum likelihood method is introduced for the parameter estimation of diffusion processes from discrete observations. This is based on a convergent…
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…
With appropriately chosen sampling probabilities, sampling-based random projection can be used to implement large-scale statistical methods, substantially reducing computational cost while maintaining low statistical error. However,…
The route to reliable quantum nanoelectronic devices hinges on precise control of the electrostatic environment. For this reason, accurate methods for electrostatic simulations are essential in the design process. The most widespread…
The variational inequality problem in finite-dimensional Euclidean space is addressed in this paper, and two inexact variants of the extragradient method are proposed to solve it. Instead of computing exact projections on the constraint…
In this paper, we establish explicit convergence rates for the stochastic smooth approximations of infimal convolutions introduced and developed in \cite{MR4581306,MR4923371}. In particular, we quantify the convergence of the associated…
Crystal Structure Prediction (CSP) of molecular crystals plays a central role in applications, such as pharmaceuticals and organic electronics. CSP is challenging and computationally expensive due to the need to explore a large search space…
The development of new materials typically involves a process of trial and error, guided by insights from past experimental and theoretical findings. The inverse design approach for soft-matter systems has the potential to optimize specific…
Randomized orthogonal projection methods (ROPMs) can be used to speed up the computation of Krylov subspace methods in various contexts. Through a theoretical and numerical investigation, we establish that these methods produce…
In this paper, we develop a numerical scheme for the space-time fractional parabolic equation, i.e., an equation involving a fractional time derivative and a fractional spatial operator. Both the initial value problem and the…
Quasicrystals are long-range ordered and yet non-periodic. This interplay results in a wealth of intriguing physical phenomena, such as the inheritance of topological properties from higher dimensions, and the presence of non-trivial…
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…
Quasicrystals, structures that are ordered yet aperiodic, defy conventional band theory, confining most studies to finite-size real-space numerics. We overcome this limitation with a configuration-space framework that predicts and explains…
The diffraction image of a quasicrystal admits a finite group G as a symmetry group, and the quasicrystal can be regarded as a quasiperiodic packing of copies of a G-cluster C, joined by glue atoms. The physical space E containing C can be…