Related papers: Ultra-large-scale electronic structure theory and …
A consistent theory of electron energy-loss spectroscopy (EELS) includes two indispensable elements: (i) electronic response of the target system and (ii) quantum kinematics of probing electrons. While for the bulk materials and their…
Density functional theory (DFT) primarily provides a good description of the electronic structure. Thus, DFT primarily deals with length scales as those of a chemical bond, i.e. 10^-10 meter, and with time scales of the order of atomic…
In order to provide a quantitatively accurate description of the band gap variation with sizes in various II-VI semiconductor nanocrystals, we make use of the recently reported tight-binding parametrization of the corresponding bulk…
The multiple scattering theory (MST) is one of the most widely used methods in electronic structure calculations. It features a perfect separation between the atomic configurations and site potentials, and hence provides an efficient way to…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
Automated and semi-automated techniques in biomedical electron microscopy (EM) enable the acquisition of large datasets at a high rate. Segmentation methods are therefore essential to analyze and interpret these large volumes of data, which…
Due to recent advances - compute, data, models - the role of learning in autonomous systems has expanded significantly, rendering new applications possible for the first time. While some of the most significant benefits are obtained in the…
We explore a wider theoretical framework that has quantum field theory built-in, taking the fact that quantum mechanics is reconstructed from quantum field theory as a hint. We formulate a quantum theory with an embedded structure by…
A major part of computability theory focuses on the analysis of a few structures of central importance. As a tool, the method of coding with first-order formulas has been applied with great success. For instance, in the c.e. Turing degrees,…
In computational physics and materials science, first-principles methods, particularly density functional theory, have become central tools for electronic structure prediction and materials design. Recently, rapid advances in artificial…
High-fidelity numerical methods that model the physical layout of a device are essential for the design of many technologies. For methods that characterize electromagnetic effects, these numerical methods are referred to as computational…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
In this Phd. thesis, a structural analysis of construction schemes is developed. The importance of this study will be justified by constructing several distinct combinatorial objects which have been of great interest in mathematics. We then…
Three aspects of supersymmetric theories are discussed: electroweak symmetry breaking, the issues of flavor, and gauge unification. The heavy top quark plays an important, sometimes dominant, role in each case. Additional symmetries lead to…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
Structural colours have drawn wide attention for their potential as a future printing technology for various applications, ranging from biomimetic tissues to adaptive camouflage materials. However, an efficient approach to realise robust…
Modular structure is pervasive in many complex networks of interactions observed in natural, social and technological sciences. Its study sheds light on the relation between the structure and function of complex systems. Generally speaking,…
This article is a public deliverable of the EU project "Memory technologies with multi-scale time constants for neuromorphic architectures" (MeMScales, https://memscales.eu, Call ICT-06-2019 Unconventional Nanoelectronics, project number…
Ultrafilters are useful mathematical objects having applications in nonstandard analysis, Ramsey theory, Boolean algebra, topology, and other areas of mathematics. In this note, we provide a categorical construction of ultrafilters in terms…
Combinatorics, like computer science, often has to deal with large objects of unspecified (or unusable) structure. One powerful way to deal with such an arbitrary object is to decompose it into more usable components. In particular, it has…