Related papers: Ultra-large-scale electronic structure theory and …
A central aim of theoretical physics is to account for the structure of matter at the most elementary level as underlying the Standard Model of particle physics, and ideally also as a basis for a substantial dark sector, as distributed in…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
We review the progress in atomic structure theory with a focus on superheavy elements and the aim to predict their ground state configuration and element's placement in the periodic table. To understand the electronic structure and…
Numerical simulations based on electronic structure calculations are finding ever growing applications in many areas of physics. A major limiting factor is however the cubic scaling of the algorithms used. Building on previous work [F. R.…
We explore the set of unitary matrices characterized by a given structure in the context of their applications in the field of Quantum Information. In the first part of the Thesis we focus on classification of special classes of unitary…
The object of this article is to review the development of ultrahigh-density, nanoscale data storage, i.e., nanostorage. As a fundamentally new type of storage system, the recording mechanisms of nanostorage may be completely different to…
This is a position paper written as an introduction to the special volume on quantum algorithms I edited for the journal Mathematical Structures in Computer Science (Volume 20 - Special Issue 06 (Quantum Algorithms), 2010).
The structural investigations of nanomaterials motivated by their large variety and diverse set of applications have attracted considerable attention. In particular, the ever-improving machinery, both in laboratory and at large scale…
The 10-nm-scale structure in silicon cleavage is studied by the quantum mechanical calculations for large-scale electronic structure. The cleavage process on the order of 10 ps shows surface reconstruction and step formation. These…
To facilitate the design and optimization of nanomaterials for a given application it is necessary to understand the relationship between structure and physical properties. For large nanomaterials, there is imprecise structural information…
Most of the works devoted so far to the electronic band structure of multiwall nanotubes have been restricted to the case where the individual layers have the same helicity. By comparison, much less is known on the electronic properties of…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
We report studies of the electronic structure and elementary excitations of doped and undoped cuprate chains, ladders and planes. Using high energy spectroscopies such as x-ray absorption, core level photoemission and angle resolved…
Part I of this paper discusses the problem of learning the operational structure of the grid from nodal voltage measurements. In this work (Part II), the learning of the operational radial structure is coupled with the problem of estimating…
In this paper we will relate hyperstructures and the general $\mathscr{H}$-principle to known mathematical structures, and also discuss how they may give rise to new mathematical structures. The main purpose is to point out new ideas and…
It is shown the construction of a module structure [2] with universe over a set of a particular kind of mathematical proofs, the base ring of this module will be built on a maximal consistent extension of a set of propositions, this…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
In this paper we review the theory of silicon nanowires. We focus on nanowires with diameters below 10 nm, where quantum effects become important and the properties diverge significantly from those of bulk silicon. These wires can be…
Self-associates of nucleic acid components (stacking trimers and tetramers of the base pairs of nucleic acids) and short fragments of nucleic acids are nanoparticles (linear sizes of these particles are more than 10 A. Modern…
An exposition of the mathematics underpinning the neural network architecture of a GPT-3-style LLM.