Related papers: Dramatic changes in electronic structure revealed …
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…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
In modern two-dimensional (2D) materials, such as graphene-based systems and atomically-thin transition-metal dichalcogenides, the interplay of strong electronic correlations, tunable moir\'e superlattices, and nontrivial band topology has…
When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi level (Dirac point) [6-9]. The degeneracy is proportional to…
Density functional theory (DFT) is applied to atomic spectra under perturbations of superfluid liquid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the impurity atom, and the electronic DFT is…
On the basis of the transfer matrix technique an analytical method to investigate the stationary states, for an electron in one-dimensional periodic structures in an external electrical field, displaying the symmetry of the problem is…
We study the ground state properties of rectangular quantum dots by using the spin-density-functional theory and quantum Monte Carlo methods. The dot geometry is determined by an infinite hard-wall potential to enable comparison to…
The deep inelastic scattering of leptons off nuclei is considered within the the Bethe-Salpeter formalism. It is shown that nuclear short-range structure can be expressed in terms of the nucleon structure functions and four-dimensional…
As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Nuclear transmutations and fast neutrons have been observed to emerge from large electrical current pulses passing through wire filaments which are induced to explode. The nuclear reactions may be explained as inverse beta transitions of…
Disordered hyperuniformity (DHU) is a recently proposed new state of matter, which has been observed in a variety of classical and quantum many-body systems. DHU systems are characterized by vanishing infinite-wavelength density…
The scattering phase shift of an electron transferred through a quantum dot is studied within a model Hamiltonian, accounting for both the electron--electron interaction in the dot and a finite temperature. It is shown that, unlike in an…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
From studying the time evolution of the single electron density matrix within a density functional tight-binding formalism we study in a fully atomistic picture the electronic excitation transfer between two photosynthetic pigments in real…
The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…
The electric field of a uniformly accelerated charge shows a plane of discontinuity, where the field extending only on one side of the plane, terminates abruptly on the plane with a finite value. This indicates a non-zero divergence of the…
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…
In this letter we show that the presence of the long-range Coulomb force in dense stellar matter implies that the total charge cannot be associated with a chemical potential, even if it is a conserved quantity. As a further consequence, the…
Electrical contact is fundamental to almost every aspect of modern industry, including the fast-growing electric vehicle industry. In metallic contacts in atmospheric conditions, most of the electrical current passes via the micro-junctions…