Related papers: Ultra-large-scale electronic structure theory and …

This paper explores the issues around the construction of large-scale complex systems which are built as 'systems of systems' and suggests that there are fundamental reasons, derived from the inherent complexity in these systems, why our…

Good statistics for measuring large-scale structure in the Universe must be able to distinguish between different models of structure formation. In this paper, two and three dimensional ``counts in cell" statistics and a new ``discrete…

The density functional theory is used to study the electronic structure of a quantum wire in a magnetic field. In a GaAs quantum wire, a critical density has been found, below which the electron density has a strong spatial inhomogeneity.…

Neuromorphic computing takes inspiration from the brain to create energy efficient hardware for information processing, capable of highly sophisticated tasks. In this article, we make the case that building this new hardware necessitates…

Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…

An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…

The aim of this note is two-fold. In the first part of the paper we are going to investigate an inverse problem related to additive energy. In the second, we investigate how dense a subset of a finite structure can be for a given additive…

Topological quantum materials hold great promise for future technological applications. Their unique electronic properties, such as protected surface states and exotic quasiparticles, offer opportunities for designing novel electronic…

We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…

Machine learning (ML) models for electronic structure typically rely on large datasets generated by computationally expensive Kohn-Sham density functional theory calculations, as it is not known a priori which portions of the data are…

This work presents parallel histories of the development of two modern theories of condensed matter: the theory of electron structure in quantum mechanics, and the theory of liquid structure in statistical mechanics. Comparison shows that…

The success of first principles electronic structure calculation for predictive modeling in chemistry, solid state physics, and materials science is constrained by the limitations on simulated length and time scales due to computational…

This text aims to present and explain quantum machine learning algorithms to a data scientist in an accessible and consistent way. The algorithms and equations presented are not written in rigorous mathematical fashion, instead, the…

Using first-principles calculations, we examine the electronic structure of quasi-one-dimensional fullerene nanoribbons derived from two-dimensional fullerene networks. Depending on the edge geometry and width, these nanoribbons exhibit a…

Here we explore the use of scanning electron diffraction coupled with electron atomic pair distribution function analysis (ePDF) to understand the local order as a function of position in a complex multicomponent system, a hot rolled,…

Examples are given of the usefulness of electrons in interaction with nuclei for probing fundamental interactions and structure

A review of nanostructured materials synthesized by colloidal chemistry for electronic applications

To move towards the utility era of quantum computing, many corporations have posed distributed quantum computing (DQC) as a framework for scaling the current generation of devices for practical applications. One of these applications is…

This is an invited survey article on higher gauge theory for the Encyclopedia of Mathematical Physics, 2nd edition. In particular, we provide a lightning introduction to higher structures and to the construction of the kinematical data of…

This article is an introduction to a new approach to first principles electronic structure calculation. The starting point is the Hartree-Fock-Roothaan equation, in which molecular integrals are approximated by polynomials by way of Taylor…