Related papers: Electronic structure without exchange?
Exchange interaction strongly influences the long-range behaviour of localised electron orbitals and quantum tunneling amplitudes. It violates the oscillation theorem (creates extra nodes) and produces a power-law decay instead of the usual…
The eigenfunctions of electronic Hamiltonians determine the stable structures and dynamics of molecules through the local distributions of their densities. In this paper an a priori upper bound for such local distributions of the densities…
We study the formation of spontaneous spin polarization in inhomogeneous electron systems with pair interaction localized in a small region that is not separated by a barrier from surrounding gas of non-interacting electrons. Such a system…
We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
The charge stability diagram for two coupled quantum dots containing up to two electrons is computed in magnetic fields. One- and two-particle Schroedinger equations are solved by exact diagonalization to obtain the chemical potentials and…
An unambiguous definition of the electromagnetic spatial densities for a spin-1/2 system is proposed and worked out in the zero average momentum frame and in moving frames. The obtained results are compared with the traditional definition…
We study systems containing electrons and nuclei. Based on the fact that the thermodynamic limit exists for systems with Dirichlet boundary conditions, we prove that the same limit is obtained if one imposes other boundary conditions such…
Schr\"odinger equations with nonlinearities concentrated in some regions of space are good models of various physical situations and have interesting mathematical properties. We show that in the semiclassical limit it is possible to…
We analytically construct the wave function that, for a given initial state, produces a prescribed density for a quantum ring with two non-interacting particles in a singlet state. In this case the initial state is completely determined by…
A variety of planar {\pi}-conjugated hydrocarbons such as heptauthrene, Clar's goblet and, recently synthesized, triangulene have two electrons occupying two degenerate molecular orbitals. The resulting spin of the interacting ground state…
The theory of spin fluctuations is developed for an ensemble of localized electrons taking into account both hyperfine interaction of electron and nuclear spins and electron hopping between the sites. The analytical expression for the spin…
We study the development of electron-electron correlations in circular quantum dots as the density is decreased. We consider a wide range of both electron number, N<=20, and electron gas parameter, r_s<18, using the diffusion quantum Monte…
The electronic structure and magnetic properties of CaCr$\mathrm{O}_3$ have been calculated by two methods, including hybrid-exchange density-function theory and density-functional theory + $U$. The computed densities of states from both of…
We perform the quantitative evaluation of the entanglement dynamics in scattering events between two insistinguishable electrons interacting via Coulomb potential in 1D and 2D semiconductor nanostructures. We apply a criterion based on the…
The density of states for the Schroedinger equation with a Gaussian random potential is calculated in a space of dimension d=4-epsilon in the entire energy range including the vicinity of a mobility edge. Leading terms in 1/epsilon are…
Universal properties of spin-Hall effect in ballistic 2D electron systems are addressed. The net spin polarization across the edge of the conductor is second order, ~\lambda^2, in spin-orbit coupling constant independent of the form of the…
In recent work we formulated a new set of electrodynamic equations for superconductors as an alternative to the conventional London equations, compatible with the prediction of the theory of hole superconductivity that superconductors expel…
We examine the thermal fluctuations of the polarization $p$, the charge density $\rho$, and the electric field $E$ in dilute electrolytes inserted between pararell metallic electrodes, where we fix the applied potential difference $\Phi_a$…
An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…