Related papers: Double crystallographic groups and their represent…
Statistically sound crystallographic symmetry classifications are obtained with information theory based methods in the presence of approximately Gaussian distributed noise. A set of three synthetic patterns with strong Fedorov type…
As a fundamental concept of all crystals, space groups are partitioned into symmorphic groups and nonsymmorphic groups. Each nonsymmorphic group contains glide reflections or screw rotations with fractional lattice translations, which are…
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…
Symmetry provides important insight in understanding the nature of phase transitions. In the presence of crystalline symmetries, new phenomena in phase transition can emerge, such as intertwined orders and emergent symmetries. In this work,…
Modified group projector technique for induced representations is a powerful tool for calculation and symmetry quantum numbers assignation of a tight binding Hamiltonian energy bands of crystals. Namely, the induced type structure of such a…
To predict the X-ray observables associated to the diffuse baryons in clusters of galaxies, we develop a new physical approach to model such a hot intra-cluster plasma. Such approach is based on punctuated equilibria. and comprises the…
Efficiently and accurately determining the symmetry is a crucial step in the structural analysis of crystalline materials. Existing methods usually mindlessly apply deep learning models while ignoring the underlying chemical rules. More…
The ability to understand the atomistic mechanisms that occur in the solid phase transition is of crucial importance in materials research. To investigate the displacive phase transition at the atomic scale, we have implemented a numerical…
This thesis develops a general theoretical and numerical framework for achieving high-contrast atom interferometry based on double Bragg diffraction (DBD). While DBD offers intrinsic symmetry, reduced sensitivity to internal-state…
The fundamental building blocks in band theory are band representations (BRs): bands whose infinitely-numbered Wannier functions are generated (by action of a space group) from a finite number of symmetric Wannier functions centered on a…
We show that the $\star$-product for $U(su_2)$, group Fourier transform and effective action arising in [1] in an effective theory for the integer spin Ponzano-Regge quantum gravity model are compatible with the noncommutative bicovariant…
We reformulate Fourier-space crystallography in the language of cohomology of groups. Once the problem is understood as a classification of linear functions on the lattice, restricted by a particular group relation, and identified by gauge…
Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order parameters (OPs) that describe bond…
This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (June 2021). Experimental approaches to crystal comparisons…
We determine the large scale geometry of the minimal displacement set of a hyperbolic isometry of a systolic complex. As a consequence, we describe the centraliser of such an isometry in a systolic group. Using these results, we construct a…
We present a novel and efficient implementation of coupled-cluster with singles and doubles (CCSD) analytic gradients that combines the Cholesky decomposition (CD) of electron-repulsion integrals with the exploitation of Abelian point-group…
For over 100 years, the group-theoretic characterization of crystalline solids has provided the foundational language for diverse problems in physics and chemistry. However, the group theory of crystals with commensurate magnetic order has…
I review recent work and some new results, performed in collaboration with G. Sierra, on the Real-Space Renormalization group method applied to quantum spin lattice systems mainly in spatial dimensions one and two, and to spin ladders which…
We present a Bayesian nonparametric framework for multilevel clustering which utilizes group-level context information to simultaneously discover low-dimensional structures of the group contents and partitions groups into clusters. Using…
The DXRD program suite consisting of a series of dynamical-theory programs is introduced for computing dynamical X-ray diffraction from single crystals. Its interactive graphic user interfaces (GUIs) allow general users to make complicated…