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The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
The Cairo tessellation refers to a pattern of type 2 pentagons that can pave an infinite plane without creating a gap or overlap. We reveal the hidden, layered Cairo tessellations in the pyrite structure with a general chemical formula of…
This chapter concerns with the recent development of a new DFT methodology for accurate, reliable prediction of many-electron systems. Background, need for such a scheme, major difficulties encountered, as well as their potential remedies…
Advances in nanotechnology now allow the creation of artificial atoms - engineered structures whose electronic states closely mimic those of real atoms. Understanding how these artificial atoms interact and bond is key to designing new…
The intrinsic nuclear shapes deviating from a sphere not only manifest themselves in nuclear collective states but also play important roles in determining nuclear potential energy surfaces (PES's) and fission barriers. In order to describe…
Metamaterials, artificially structured electromagnetic (EM) materials, have enabled the realization of many unconventional electromagnetic properties not found in nature, such as negative refractive index, magnetic response, invisibility…
We show that a large number of ions stored in a Penning trap, and forming a 2D Coulomb crystal, provides an almost ideal system for scalable quantum computation and quantum simulation. In particular, the coupling of the internal states to…
Novel two-dimensional (2D) atomically flat materials, such as graphene and transition-metal dichalcogenides, exhibit unconventional Dirac electronic spectra. We propose to effectively engineer their interactions with cold atoms in…
This work demonstrates that the convex hull of formation energies for solid compounds involving elements from hydrogen to uranium admits a remarkably simple description over the 92-dimensional space of chemical compositions, despite the…
Entanglement underpins quantum information processing and computing, yet its experimental quantification in complex, many-body condensed matter systems remains a considerable challenge. Here, we reveal a highly entangled electronic phase…
The present paper is based upon equations obtained in an earlier paper by the author devoted to a new formulation of quantum electrodynamics. The equations describe the structure of the electron as well as its motion in external fields,…
Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap…
A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
The study of atomically thin two-dimensional materials is a young and rapidly growing field. In the past years, a great advance in the study of the remarkable electrical and optical properties of 2D materials fabricated by exfoliation of…
It is possible in principle to probe the many--atom potential surface using density functional theory (DFT). This will allow us to apply DFT to the Hamiltonian formulation of atomic motion in monatomic liquids [\textit{Phys. Rev. E} {\bf…
Two-body reduced density matrices (2RDMs) encode the essential two-electron physics of electronic states, but their quartic storage cost poses a major limitation in practical workflows. We investigate a simple protocol to compress both…
Over many years, computational simulations based on Density Functional Theory (DFT) have been used extensively to study many different materials at the atomic scale. However, its application is restricted by system size, leaving a number of…
Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understanding the nature and impact of various GB structures on the…