Related papers: A Density-Based Continuous Local Symmetry Measure
Finding a proper local measure of chemical hardness has been a long-standing aim of density functional theory. The traditional approach to defining a local hardness index, by the derivative of the chemical potential with respect to the…
Chirality introduces intriguing topological, electronic, and spin-optronic properties to molecules and solids. In this work, we provide a quantitative metric for the degree of chirality in solids, independent of the type of system and the…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
Proximity measurements probe whether pairs of particles are close to one another. We consider the impact of post-selected random proximity measurements on a quantum fluid of many distinguishable particles. We show that such measurements…
We study localization properties of continuously monitored dynamics and associated measurement-induced phase transitions in disordered quantum many-body systems on the basis of the quantum trajectory approach. By calculating the fidelity…
We measured the local composition and thickness of SiO2-based glass material from diffraction. By using four dimensional scanning transmission electron microscopy (4D-STEM), we obtained diffraction at each scanning point. Comparing the…
Chiral and axial materials offer platforms for intriguing phenomena, such as cross-correlated responses and chirality-induced spin selectivity. However, quantifying the properties of such materials has generally been considered challenging.…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
Symmetries are known to dictate important physical properties and can be used as a design principle in particular in wave physics, including wave structures and the resulting propagation dynamics. Local symmetries, in the sense of a…
In a recent article, we showed how the properties of the density-density correlation function and its integral, the local structure factor, in the fluid interfacial region, in systems with short-ranged forces, can be understood…
We present a local density estimator based on first order statistics. To estimate the density at a point, $x$, the original sample is divided into subsets and the average minimum sample distance to $x$ over all such subsets is used to…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
Density functional methods were developed, in which the Coulomb electron-electron interaction is split into a long- and a short-range part. In such methods, one term is calculated using traditional density functional approximations, like…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
Molecular chirality has traditionally been viewed as a binary property where a molecule is classified as either chiral or achiral, yet in the recent decades mathematical methods for quantifying chirality have been explored. Here we use toy…
A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…
Density-dependent potentials are frequently used in materials simulations due to their approximate description of many-body effects at minimal computational cost. However, in order to apply such models to multi-component systems, an…
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…
We propose a generalization of the concept of symmetry as a continuous function of the reference center or line location. We suggest that this concept can be applied to many closed systems and exploring its time evolution. When the function…
We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius $\rs$ and a two-electron hole curvature parameter $\eta$ at each…