Related papers: Symmetry-adapted modeling for molecules and crysta…
An asymptotic theory is developed to generate equations that model the global behaviour of electromagnetic waves in periodic photonic structures when the wavelength is not necessarily long relative to the periodic cell dimensions;…
The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an…
The lack of a unified theoretical framework for characterizing band inversions across different crystal symmetries hinders the rapid development of topological photonic band engineering. To address this issue, we have constructed a…
The study of spatial symmetries was accomplished during the last century, and had greatly improved our understanding of the properties of solids. Nowadays, the symmetry data of any crystal can be readily extracted from standard…
This paper reviews the current state-of-the-art in the simulation of the mechanical behavior of polycrystalline materials by means of computational homogenization. The key ingredients of this modelling strategy are presented in detail…
Parameterized tight-binding models fit to first principles calculations can provide an efficient and accurate quantum mechanical method for predicting properties of molecules and solids. However, well-tested parameter sets are generally…
A theoretical model of shape-anisometric particles embedded in a cubic lattice is formulated for binary mixtures combining rod-like, plate-like and spherical particles. The model aims at providing a tool for the prediction and…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
The electronic properties of graphene under any arbitrary uniaxial strain field are obtained by an exact mapping of the corresponding tight-binding Hamiltonian into an effective one-dimensional modulated chain. For a periodic modulation,…
We develop an effective medium approach to characterize the propagation of matter waves in periodic structures, such as graphene or semiconductor superlattices. It is proven that the time evolution of the states that are not more localized…
The robust and automated determination of crystal symmetry is of utmost importance in material characterization and analysis. Recent studies have shown that deep learning (DL) methods can effectively reveal the correlations between X-ray or…
Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…
In this work we investigate the computation of dispersion relation (i.e., band functions) for three-dimensional photonic crystals, formulated as a parameterized Maxwell eigenvalue problem, using a novel hp-adaptive sampling algorithm. We…
To understand the photophysics of molecular aggregates, exciton model of J- and H-aggregate has been extensively utilized. However, it lacks consideration of crystal symmetry. Although discrete molecules may lack symmetry, their aggregates…
Condensed matter compounds typically form crystals, which break the rotational and translational invariance of space but remain invariant under a discrete set of symmetry operations. Understanding the effects allowed by this symmetry…
One of the long standing problems in quantum chemistry had been the inability to exploit full spatial and spin symmetry of an electronic Hamiltonian belonging to a non-Abelian point group. Here we present a general technique which can…
We present a unifying framework that allows us to study the mixed crystalline-electromagnetic responses of topological semimetals in spatial dimensions up to $D = 3$ through dimensional augmentation and reduction procedures. We show how…
We overview recent developments of electronic orderings and associated cross correlations in condensed matter physics based on a complete set of multipole representations (electric, magnetic, electric toroidal, and magnetic toroidal…
We summarise three applications of the obstacle problem to membrane contact, elastoplastic torsion and cavitation modelling, and show how the resulting models can be solved using mixed finite elements. It is challenging to construct fixed…
A heterogeneous and dilute suspension of catalytically active colloids is studied as a non-equilibrium analogue of ionic systems, which has the remarkable feature of action-reaction symmetry breaking. Symmetrically coated colloids are found…