Related papers: A Density-Based Continuous Local Symmetry Measure
Material properties depend sensitively on picometer scale atomic displacements introduced by local chemical fluctuations. Direct real-space, high spatial-resolution measurements of this compositional variation and corresponding distortion…
We have developed a scanning photoluminescence technique that can directly map out the local two-dimensional electron density with a relative accuracy of $\sim2.2\times10^8$ cm$^{-2}$. The validity of this approach is confirmed by the…
The Dirichlet process mixture model and more general mixtures based on discrete random probability measures have been shown to be flexible and accurate models for density estimation and clustering. The goal of this paper is to illustrate…
Electrolytes mediate interactions between the cathode and anode and determine performance characteristics of batteries. Mixtures of multiple solvents are often used in electrolytes to achieve desired properties, such as viscosity,…
Our curiosity-driven desire to "see" chemical bonds dates back at least one-hundred years, perhaps to antiquity. Sweeping improvements in the accuracy of measured and predicted electron charge densities, alongside our largely bondcentric…
Complementarity principle is one of the central concepts in quantum mechanics which restricts joint measurement for certain observables. Of course, later development shows that joint measurement could be possible for such observables with…
Surface charge controls many static and dynamic properties of soft matter and micro/nanofluidic systems, but its unambiguous measurement forms a challenge. Standard characterization methods typically probe an effective surface charge, which…
Understanding chemical compound space (CCS), a set of molecules and materials, is crucial for the rational discovery of molecules and materials. Concepts of symmetry have recently been introduced into CCS to account for near degeneracies…
The Chirality-Induced Spin Selectivity (CISS) effect describes the ability of chiral molecules and crystals to transmit spin-polarized currents, a phenomenon first identified in 1999. Although this effect holds great promise for a broad…
We study the generic interaction of a monochromatic electromagnetic field with bi-isotropic nanoparticles. Such an interaction is described by dipole-coupling terms associated with the breaking of dual, P- and T-symmetries, including the…
Solvation effect might have a tremendous influence on chemical reactions. However, precise quantum chemistry calculations are most often done either in vacuum neglecting the role of the solvent or using continuum solvent model ignoring its…
When a quantum system is macroscopic and becomes entangled with a microscopic one, this entanglement is not immediately total, but gradual and local. A study of this locality is the starting point of the present work and shows unexpected…
Chirality refers to the asymmetry of objects that cannot be superimposed on their mirror image. It is a concept that exists in various scientific fields and has profound consequences. Although these are perhaps most widely recognized within…
Density functional theory is the standard theory for computing the electronic structure of materials, which is based on a functional that maps the electron density to the energy. However, a rigorous form of the functional is not known and…
The one dimensional dimer model is investigated and the localization length calculated exactly. The presence of delocalized states at $E_c = \epsilon_{a,b}$ of two possible values of the chemical potential in case of…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
We introduce a functional of the local spectral electron density which can be used to to compute the total energy and the local spectral function of strongly-correlated materials. We illustrate the applicability of the method by using as an…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
Electron charge density is a fundamental physical quantity, determining various properties of matter. In this study, we have proposed a deep-learning model for accurate charge density prediction. Our model naturally preserves physical…
The fundamental issues of symmetry related to chirality are discussed and applied to simple situations relevant to liquid crystals. We show that any chiral measure of a geometric object is a pseudoscalar (invariant under proper rotations…