Related papers: A Topological Data Analysis Perspective on Non-Cov…
Correlated electron systems with topological flat bands show great promise in exploring exotic quantum phenomena. However, such crystalline materials remain rare. Here we report the discovery of a novel material, Cs$_3$V$_9$Te$_{13}$, which…
Semilocal density functionals for the exchange-correlation energy are needed for large electronic systems. The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized gradient approximation (meta-GGA) is semilocal and usefully accurate, but…
The study of irreducible higher-order interactions has become a core topic of study in complex systems. Two of the most well-developed frameworks, topological data analysis and multivariate information theory, aim to provide formal tools…
In this article the study of four dimensional spaces with NUT charges and their ground states is continued. In particular, through the introduction of an improved action principle containing topological densities, it is shown that these…
We calculate the ultra-relativistic Bose-Einstein condensation temperature of a complex scalar field with weak lambda Phi^4 interaction. We show that at high temperature and finite density we can use dimensional reduction to produce an…
Electron-electron interactions in topological p-n junctions consisting of vertically stacked topological insulators are investigated. n-type Bi2Te3 and p-type Sb2Te3 of varying relative thicknesses are deposited using molecular beam epitaxy…
We investigate the electronic structure and several properties, and topological character, of the cubic time-reversal invariant intermetallic compounds PbPd$_3$ and SnPd$_3$ using density functional theory based methods. These compounds…
Stable organic radicals integrated into molecular junctions represent a practical realization of the single-orbital Anderson impurity model. Motivated by recent experiments for perchlorotriphenylmethyl (PTM) molecules contacted to gold…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…
The interplay between interactions and topology in quantum materials is of extensive current interest. Strong correlations are known to be important for insulating topological states, as exemplified by the fractional quantum Hall effect.…
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.…
It is demonstrated that the commonly applied self interaction correction (SIC) used in density functional theory does not remove all self interaction. We present as an alternative a novel method which, by construction, is totally free from…
A simple, novel, non-empirical, constraint-based orbital-free generalized gradient approximation (GGA) non-interacting kinetic energy density functional is presented along with illustrative applications. The innovation is adaptation of…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
We demonstrate the existence of hidden topological angles (HTAs) in a large class of quantum field theories and quantum mechanical systems. HTAs are distinct from theta-parameters in the lagrangian. They arise as invariant angle associated…
The Mapper algorithm, a technique within topological data analysis (TDA), constructs a simplified graphical representation of high-dimensional data to uncover its underlying shape and structural patterns. The algorithm has attracted…
High-resolution stellar spectra offer valuable insights into atmospheric parameters and chemical compositions. However, their inherent complexity and high-dimensionality present challenges in fully utilizing the information they contain. In…
After two decades from the discovery of ferromagnetism in Mn-doped GaAs, its origin is still debated, and many doubts are related to the electronic structure. Here we report an experimental and theoretical study of the valence electron…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
Two-dimensional (2D) materials exhibit a wide range of remarkable phenomena, many of which owe their existence to the relativistic spin-orbit coupling (SOC) effects. To understand and predict properties of materials containing heavy…