Related papers: Quantifying Local Point-Group-Symmetry Order in Co…
Gauging a global symmetry of a system amounts to introducing new degrees of freedom whose transformation rule makes the overall system observe a local symmetry. In quantum systems there can be obstructions to gauging a global symmetry. When…
We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first…
Online map estimation is a crucial component of autonomous driving systems that reduces the reliance on costly high-definition maps. State-of-the-art (SOTA) methods commonly predict map elements as ordered sequences of points that form…
We present a novel algorithm for (i) detecting approximate symmetries inherently present among spatially localized molecular orbitals and (ii) enforcing these in numerically exact manners by means of unitary optimization techniques. The…
A method of using partial symmetries to distinguish two dimensional symmetry protected topological (SPT) phases of on-site, unitary symmetries is proposed. This novel order parameter takes a wavefunction, such as a ground state of a lattice…
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…
We study numerically the crystallization of a hard-sphere mixture with 8\% polydispersity. Although often used as a model glass former, for small system sizes we observe crystallization in molecular dynamics simulations. This opens the…
The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
The geometric optimization of crystal structures is a procedure widely used in Chemistry that changes the geometrical placement of the particles inside a structure. It is called structural relaxation and constitutes a local minimization…
The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…
Formulating order metrics that sensitively quantify the degree of order/disorder in many-particle systems in $d$-dimensional Euclidean space $\mathbb{R}^d$ across length scales is an outstanding challenge in physics, chemistry, and…
We develop a general stability analysis for objective structures, which constitute a far reaching generalization of crystal lattice systems. We show that these particle systems, although in general neither periodic nor space filling, allow…
The kinetic mechanisms underlying bottom-up assembly of colloidal particles have been widely investigated in efforts to control crystallization pathways and to direct growth into targeted superstructures for applications including photonic…
With advancements in computational molecular modeling and powerful structure search methods, it is now possible to systematically screen crystal structures for small organic molecules. In this context, we introduce the Python package…
Structural quantities such as order parameters and correlation functions are often employed to gain insight into the physical behavior and properties of condensed matter systems. While standard quantities for characterizing structure exist,…
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…
We analyze static point-to-set correlations in glass-forming liquids. The generic idea is to freeze the position of a set of particles in an equilibrium configuration and to perform sampling in the presence of this additional constraint.…
Higher order parameters in the hard disk fluid are computed to investigate the number, the life time and size of transient crystal nuclei in the pre-freezing phase. The methodology introduces further neighbor shells bond orientational order…
Fixed-Point-Oriented Programming (FPOP) is an emerging paradigm designed to streamline the implementation of problems involving self-referential computations. These include graph algorithms, static analysis, parsing, and distributed…