Related papers: A discrete density matrix theory for atoms in stro…
Suppose a classical electron is confined to move in the $xy$ plane under the influence of a constant magnetic field in the positive $z$ direction. It then traverses a circular orbit with a fixed positive angular momentum $L_z$ with respect…
Low-energy Landau levels of AB-stacked zigzag graphene ribbons in the presence of a uniform perpendicular magnetic field (\textbf{B}) are investigated by the Peierls coupling tight-binding model. State energies and associated wave functions…
We consider free electrons in rectangular quantum dots, with either hard wall boundary conditions or anharmonic confinement. In both cases, due to finite size effects, a homogeneous electric field applied along one of the rectangular axis…
We investigate the transport properties of quantum dots placed in strong magnetic field using a quantum-mechanical ' approach based on the 2D tight-binding Hamiltonian with direct Coulomb interaction and the Landauer-B\"{u}ttiker (LB)…
The family of metallic kagome compounds $A$V$_3$Sb$_5$ ($A$=K, Rb, Cs) was recently discovered to exhibit both superconductivity and charge order. The nature of the charge-density wave (CDW) phase is presently unsettled, which complicates…
We study theoretically the energy and spatially resolved local density of states (LDoS) in graphene at high perpendicular magnetic field. For this purpose, we extend from the Schr\"odinger to the Dirac case a semicoherent-state…
We compute the ground state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a non-relativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb…
We apply the first-principles density functional theory + dynamical mean field theory framework to evaluate the crystal field splitting on rare earth sites in hard magnetic intermetallics. An atomic (Hubbard-I) approximation is employed for…
We consider the Ginzburg-Landau functional with a variable applied magnetic field in a bounded and smooth two dimensional domain. We determine an accurate asymptotic formula for the minimizing energy when the Ginzburg-Landau parameter and…
We propose a novel scheme to bring reduced density matrix functional theory (RDMFT) into the realm of density functional theory (DFT) that preserves the accurate density functional description at equilibrium, while incorporating accurately…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
The behaviour of a neutral particle (atom, molecule) with an induced electric dipole moment in a region with a uniform effective magnetic field under the influence of the Kratzer potential [A. Kratzer, Z. Phys. 3, 289 (1920)] and rotating…
Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the…
The Hohenberg-Kohn theorem of the density functional theory is extended by modifying the Levy constrained-search formulation. The new theorem allows us to choose arbitrary physical quantities as the basic variables which determine the…
The density of states of the two-dimensional fermionic Hubbard model in the perpendicular homogeneous magnetic field is calculated using the strong coupling diagram technique. The density of states at the Fermi level as a function of the…
We show the emergence of a new type of dispersion relation for neutral atoms with an interesting similarity with the spectrum of 2-dimensional electrons in an applied perpendicular constant magnetic field. These neutral atoms can be…
Atomic-like systems in which electronic motion is two dimensional are now realizable as ``quantum dots''. In place of the attraction of a nucleus there is a confining potential, usually assumed to be quadratic. Additionally, a perpendicular…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
We study a magnetic Schr{\"o}dinger Hamiltonian, with axisymmetric potential in any dimension. The associated magnetic field is unitary and non constant. The problem reduces to a 1D family of singular Sturm-Liouville operators on the…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…