Related papers: Double crystallographic groups and their represent…
It was suggested method of constructing of irreducible projective representations in different points of Brilluin zone. Points \Gamma, \Lambda, Z, S, A, \Sigma, M, V, R, and X of space symmetry groups $P4_{1}2_{1}2$ and $P4_{3}2_{1}2$ were…
Symmetries impose structure on the Hilbert space of a quantum mechanical model. The mathematical units of this structure are the irreducible representations of symmetry groups and I consider how they function as conceptual units of…
Machine learning techniques have successfully been used to extract structural information such as the crystal space group from powder X-ray diffractograms. However, training directly on simulated diffractograms from databases such as the…
We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
We present IrRep - a Python code that calculates the symmetry eigenvalues of electronic Bloch states in crystalline solids and the irreducible representations under which they transform. As input it receives bandstructures computed with…
Spin-space groups (SSGs), including the traditional space groups (SGs) and magnetic space groups (MSGs) as subsets, describe the complete symmetries of magnetic materials with weak spin-orbit coupling (SOC). In the present work, we…
Calculations of properties of materials require performing numerical integrals over the Brillouin zone (BZ). Integration points in density functional theory codes are uniformly spread over the BZ (despite integration error being…
The dispersion relation of plasma and plasma-dielectric photonic multilayer structures is approached in terms of a one-dimensional Particle-in-Cell simulation. For several plasma-dielectric configurations, the system response is obtained…
In this work we introduce a symmetry classification for electronic density waves which break translational symmetry due to commensurate wave vector modulations. The symmetry classification builds on the concept of extended point groups:…
The irreducible bases in the icosahedral group space are calculated explicitly by reducing the regular representation. The symmetry adapted bases of the system with {\bf I} or {\bf I}$_{h}$ symmetry can be calculated easily and generally by…
Solving black-box optimization problems with Ising machines is increasingly common in materials science. However, their application to crystal structure prediction (CSP) is still ineffective due to symmetry agnostic encoding of atomic…
The irreducible representations of all of the 80 diperiodic groups, being the symmetries of the systems translationally periodical in two directions, are calculated. To this end, each of these groups is factorized as the product of a…
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…
Hamiltonian systems of hydrodynamic type occur in a wide range of applications including fluid dynamics, the Whitham averaging procedure and the theory of Frobenius manifolds. In 1+1 dimensions, the requirement of the integrability of such…
We present a method to detect bipartite entanglement based on number-phase-like uncertainty relations in split spin ensembles. First, we derive an uncertainty relation that plays the role of a number-phase uncertainty for spin systems. It…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
Periodic space crystals are well established and widely used in physical sciences. Time crystals have been increasingly explored more recently, where time is disconnected from space. Periodic relativistic spacetime crystals on the other…
Crystallographic groups are conventionally studied in real space to characterize crystal symmetries. Recent work has recognized that when these symmetries are realized projectively, momentum space inherently accommodates nonsymmorphic…
The purpose of this paper is to investigate the global categorical symmetries that arise when gauging finite higher groups in three or more dimensions. The motivation is to provide a common perspective on constructions of non-invertible…
Symmetry provides a powerful machinery to classify, interpret, and understand quantum-mechanical theories and results. However, most contemporary quantum chemistry packages lack the ability to handle degeneracy and symmetry breaking…