相关论文: A precaution for the hybrid density functional cal…

Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairing approach is presented, specifically, we extend the…

We calculate the charge gap $\Delta E_C$ and the spin gap $\Delta E_S$ of the ionic Hubbard chain including electron-hole symmetric density-dependent hopping. The vanishing of $\Delta E_C$ ($\Delta E_S$) signals a quantum critical point…

A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…

The chirality-induced spin selectivity (CISS) effect has been confirmed experimentally for a large class of organic molecules. Adequately modeling the effect remains a challenging task, with both phenomenological models and first-principle…

We have investigated the electronic structure of fluorite Cu$_{2}$Se using density functional theory calculations within the LDA, PBE and AM05 approximations as well as with the non-local hybrid PBE0 and HSE approximations. Our results show…

It has been known for some time that the exchange-correlation potential in time-dependent density functional theory is an intrinsically nonlocal functional of the density as soon as one goes beyond the adiabatic approximation. In this paper…

We investigate the capability of density functional theory (DFT) to appropriately describe the spin susceptibility, $\chi_s$, and the intervalley electron-phonon coupling in Li$_x$ZrNCl. At low doping, Li$_x$ZrNCl behaves as a…

Weakly interacting Fermi gases exhibit rich collective dynamics in spin-dependent potentials, arising from correlations between spin degrees of freedom and conserved single atom energies, offering broad prospects for simulating many-body…

Spin-orbit interaction (SOI) leads to spin precession about a momentum-dependent spin-orbit field. In a diffusive two-dimensional (2D) electron gas, the spin orientation at a given spatial position depends on which trajectory the electron…

We study the low-energy spectrum of a single hole confined in a planar Ge quantum dot (QD) within the effective-mass formalism. The QD is sandwiched between two GeSi barriers of finite potential height grown along the [001] direction. To…

We use spin-density functional theory to obtain novel expressions for the charge and spin local-field factors of an electron gas in terms of its electron-pair structure factors. These expressions (i) satisfy the compressibility and spin…

We study the helical edge states of a two-dimensional topological insulator without axial spin symmetry due to the Rashba spin-orbit interaction. Lack of axial spin symmetry can lead to so-called generic helical edge states, which have…

We theoretically investigate the spectral properties and the spatial dependence of the local density of states (LDoS) in disordered two-dimensional electron gases (2DEG) in the quantum Hall regime, taking into account the combined presence…

Density functional calculations for the electronic conductance of single molecules are now common. We examine the methodology from a rigorous point of view, discussing where it can be expected to work, and where it should fail. When…

We study the spin-orbit interaction effects in a one-dimensional electron system that result from the image charges in a nearby metallic gate. The nontrivial property of the image-potential-induced spin-orbit interaction (iSOI) is that it…

We present a global hybrid meta-generalized gradient approximation (meta-GGA) with three empirical parameters, as well as its underlying semilocal meta-GGA and a meta-GGA with only one empirical parameter. All of them are based on the new…

We study the influence of spin-orbit coupling on the hole states in InAs/GaAs quantum dots grown on [001]- and [111]-oriented substrates belonging to symmetry point groups: C2v, C3v and D2d. We investigate the impact of various spin-orbit…

The magnetic properties of hole quantum dots in Ge are sensitive to their shape due to the interplay between strong spin-orbit coupling and confinement. We show that the split-off band, surrounding SiGe layers, and hole-hole interactions…

We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The…

We study spin dynamics in a two-dimensional electron gas with a pure gauge non-Abelian spin-orbit field, for which systems with balanced Rashba and Dresselhaus spin-orbit couplings, and the (110)-axis grown GaAs quantum wells are typical…