Related papers: Encoding Quantum Mechanics into Pentagonal Geometr…
The modification of electronic band structures and the subsequent tuning of electrical, optical, and thermal material properties is a central theme in the engineering and fundamental understanding of solid-state systems. In this scenario,…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
The continued miniaturization of semiconductor devices, represented by Moore's law, has reached the atomic scale limit, requiring nanoscale quantum mechanical effects to be included in device simulations without empirical parameters. For…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
Metal halides, particularly MX and MX$_2$ compounds (where M represents metal elements and X = F, Cl, Br, I), have attracted significant interest due to their diverse electronic and optoelectronic properties. However, a comprehensive…
With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…
Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine…
Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by…
In the present report, a set of theoretical results obtained in the period from 1991 to 2005 are reviewed. The physical systems under study include quark models of hadrons, inert atom clusters, atomic traps, and electrons and excitons…
Plasmons are usually described in terms of macroscopic quantities such as electric fields and currents. However as fundamental excitations of metals they are also quantum objects with internal structure. We demonstrate that this can induce…
Atomic-scale control of light-matter interactions represent the ultimate frontier for many applications in photonics and quantum technology. Two-dimensional semiconductors, including transition metal dichalcogenides, are a promising…
As a hallmark of pure quantum effect, quantum entanglement has provided unconventional routes to condensed matter systems. Here, from the perspective of quantum entanglement, we disclose exotic quantum physics in non-Hermitian…
The unveiling of 2D van der Waals magnetism in 2017 ignited a surge of interest in low-dimensional magnetism. With dimensions reduced, research has delved into facile electric control of 2D magnetism, high-quality heterostructure design,…
Within the nuclear DFT framework, employing the Skyrme UNEDF1 functional and incorporating pairing correlations, we determined the spectroscopic electric quadrupole and magnetic dipole moments of the $\nu11/2^{-}$ and $\pi7/2^{+}$…
The state of a two-particle system is called entangled when its quantum mechanical wave function cannot be factorized in two single-particle wave functions. Entanglement leads to the strongest counter-intuitive feature of quantum mechanics,…
While density functional theory (DFT) serves as a prevalent computational approach in electronic structure calculations, its computational demands and scalability limitations persist. Recently, leveraging neural networks to parameterize the…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
In this work, We combined fully atomistic molecular dynamics and finite elements simulations with mechanical testings to investigate the mechanical behavior of atomic and 3D-printed models of pentadiamond. Pentadiamond is a recently…
Using a finite geometric framework for studying the pentagon and heptagon codes we show that the concepts of quantum secret sharing and contextuality can be studied in a nice and unified manner. The basic idea is a careful study of the…
The inherent susceptibility of low-dimensional materials to thermal fluctuations has long been expected to poses a major challenge to achieving intrinsic long-range ferromagnetic order in two-dimensional materials. The recent explosion of…