Related papers: A spiking-domain implementation of electronic stru…
The past decade's apparent success in predicting and experimentally discovering distinct classes of topological insulators (TIs) and semimetals masks a fundamental shortcoming: out of 200,000 stoichiometric compounds extant in material…
The topological properties of the bulk band structure of a three-dimensional topological insulator (TI) manifest themselves in the form of metallic surface states. In this paper, we propose a probe which directly couples to an exotic…
The behaviour of systems characterised by a closed interaction of software components with the environment is inevitably subject to perturbations and uncertainties. In this paper we propose a general framework for the specification and…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
Shell structure in the single particle spectrum of deformed harmonic oscillator potentials when a term proportional to $(\vec L)^2$ is added is analyzed for a large particle number. A scaling law which gives a dividing line between regular…
Event Tree (ET) analysis is widely used as a forward deductive safety analysis technique for decision-making at the critical-system design stage. ET is a schematic diagram representing all possible operating states and external events in a…
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…
The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Since the ELF and its related quantities find useful…
The local electronic structure on nanoscale chains is investigated theoretically. We propose a mechanism to explain the even-odd oscillation of length distribution of atom chains. We study the spatial peak structure as obtained by scanning…
Bloch theory describes the electronic states in crystals whose energies are distributed as bands over the Brillouin zone. The electronic states corresponding to a (few) isolated energy band(s) thus constitute a vector bundle. The…
Harrison's tight-binding theory provides an excellent qualitative description of the electronic structure of the elements across the periodic table. However, the resulting band structures are in significant disagreement with those found by…
This study discusses the quantum behavior of a particle, which is controlled by fluctuations in the physical space-time (ST) variables, rather than provides a novel interpretation of quantum theory. The fluctuations, i.e., inhomogeneities…
In situ scanning transmission electron microscopy (STEM) through liquids is a promising approach for exploring biological and materials processes. However, options for in situ chemical identification are limited: X-ray analysis is precluded…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…
Understanding of bonding is key to modelling materials and predicting properties thereof. A widely adopted indicator of bonds and atomic shells is the electron localization function (ELF). The building blocks of the ELF are also used in the…
In the present work, the applicability of physics-augmented neural network (PANN) constitutive models for complex electro-elastic finite element analysis is demonstrated. For the investigations, PANN models for electro-elastic material…
This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin…
Scattering probes the internal structure of quantum systems. We calculate the two-particle elastic scattering phase shift for a short-ranged interaction on a quantum computer. Short-ranged interactions with a large scattering length or…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…