A combined R-matrix eigenstate basis set and finite-differences propagation method for the time-dependent Schr\"{od}dinger equation: the one-electron case

In this work we present the theoretical framework for the solution of the time-dependent Schr\"{o}dinger equation (TDSE) of atomic and molecular systems under strong electromagnetic fields with the configuration space of the electron's coordinates separated over two regions, that is regions $I$ and $II$. In region $I$ the solution of the TDSE is obtained by an R-matrix basis set representation of the time-dependent wavefunction. In region $II$ a grid representation of the wavefunction is considered and propagation in space and time is obtained through the finite-differences method. It appears this is the first time a combination of basis set and grid methods has been put forward for tackling multi-region time-dependent problems. In both regions, a high-order explicit scheme is employed for the time propagation. While, in a purely hydrogenic system no approximation is involved due to this separation, in multi-electron systems the validity and the usefulness of the present method relies on the basic assumption of R-matrix theory, namely that beyond a certain distance (encompassing region $I$) a single ejected electron is distinguishable from the other electrons of the multi-electron system and evolves there (region II) effectively as a one-electron system. The method is developed in detail for single active electron systems and applied to the exemplar case of the hydrogen atom in an intense laser field.Comment: 13 pages, 6 figures, submitte

Optical Generation and Quantitative Characterizations of Electron-hole Entanglement

Using a method of characterizing entanglement in the framework of quantum field theory, we investigate the optical generation and quantitative characterizations of quantum entanglement in an electron-hole system, in presence of spin-orbit coupling, and especially make a theoretical analysis of a recent experimental result. Basically, such entanglement should be considered as between occupation numbers of single particle basis states, and is essentially generated by coupling between different single particle basis states in the second quantized Hamiltonian. Interaction with two resonant light modes of different circular polarizations generically leads to a superposition of ground state and two heavy-hole excitonic states. When and only when the state is a superposition of only the two excitonic eigenstates, the entanglement reduces to that between two distinguishable particles, each with two degrees of freedom, namely, band index, as characterized by angular momentum, and orbit, as characterized by position or momentum. The band-index state, obtained by tracing over the orbital degree of freedom, is found to be a pure state, hence the band-index and orbital degrees of freedom are separated in this state. We propose some basic ideas on spatially separating the electron and the hole, so that the entanglement of band-indices, or angular momenta, is between spatially separated electron and hole.Comment: 8 pages. Journal versio

Singlet-triplet splitting, correlation and entanglement of two electrons in quantum dot molecules

Starting with an accurate pseudopotential description of the single-particle states, and following by configuration-interaction treatment of correlated electrons in vertically coupled, self-assembled InAs/GaAs quantum dot-molecules, we show how simpler, popularly-practiced approximations, depict the basic physical characteristics including the singlet-triplet splitting, degree of entanglement (DOE) and correlation. The mean-field-like single-configuration approaches such as Hartree-Fock and local spin density, lacking correlation, incorrectly identify the ground state symmetry and give inaccurate values for the singlet-triplet splitting and the DOE. The Hubbard model gives qualitatively correct results for the ground state symmetry and singlet-triplet splitting, but produces significant errors in the DOE because it ignores the fact that the strain is asymmetric even if the dots within a molecule are identical. Finally, the Heisenberg model gives qualitatively correct ground state symmetry and singlet-triplet splitting only for rather large inter-dot separations, but it greatly overestimates the DOE as a consequence of ignoring the electron double occupancy effect.Comment: 13 pages, 9 figures. To appear in Phys. Rev.

Restricted and unrestricted Hartree-Fock calculations of conductance for a quantum point contact

Very short quantum wires (quantum contacts) exhibit a conductance structure at a value of conductance close to $0.7 \times 2e^2/h$. It is believed that the structure arises due to the electron-electron interaction, and it is also related to electron spin. However details of the mechanism of the structure are not quite clear. Previously we approached the problem within the restricted Hartree-Fock approximation. This calculation demonstrated a structure similar to that observed experimentally. In the present work we perform restricted and unrestricted Hartree-Fock calculations to analyze the validity of the approximations. We also consider dependence of the effect on the electron density in leads. The unrestricted Hartree-Fock method allows us to analyze trapping of the single electron within the contact. Such trapping would result in the Kondo model for the ``0.7 structure''. The present calculation confirms the spin-dependent bound state picture and does not confirm the Kondo model scenario.Comment: 6 pages, 9 figure

Entanglement dynamics of electron-electron scattering in low-dimensional semiconductor systems

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 von Neumann entropy and the Schmidt decomposition of the global state vector suitable for systems of identical particles. From the timedependent numerical solution of the two-particle wavefunction of the scattering carriers we compute their entanglement evolution for different spin configurations: two electrons with the same spin, with different spin, singlet, and triplet spin state. The procedure allows to evaluate the mechanisms that govern entanglement creation and their connection with the characteristic physical parameters and initial conditions of the system. The cases in which the evolution of entanglement is similar to the one obtained for distinguishable particles are discussed.Comment: 22 pages, 7 figures, submitted to Physical Review