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

Hedin's equations for the electron self-energy and the vertex were originally derived for a many-electron system with Coulomb interaction. In recent years it has been increasingly recognized that spin interactions can play a major role in…

One-body mechanisms of spin splitting of the energy spectrum of 2D electrons in a one-side doped (001) GaAs/Al$_x$Ga$_{1-x}$As quantum well have been studied theoretically and experimentally. The interfacial spin splitting has been shown to…

The paper presents a first attempt to look at the peculiarities of open-shell systems from the viewpoint of spin-orbit coupling. Contrary to common opinion of a negligible role of the issue for light element molecules, presented in the…

In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…

The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…

A novel hybrid scheme is proposed. The {\it ab initio} LDA calculation is used to construct the Wannier functions and obtain single electron and Coulomb parameters of the multiband Hubbard-type model. In strong correlation regime the…

Critical properties in the dynamical charge correlation function for the one-dimensional Mott insulator are studied. By properly taking into account {\it the final-state interaction} between the charge and spin degrees of freedom, we find…

We study theoretically the low-energy hole states in Si, Ge, and Ge/Si core/shell nanowires (NWs). The NW core in our model has a rectangular cross section, the results for a square cross section are presented in detail. In the case of Ge…

Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…

In contrast with recent claims that the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional can provide a good description of the electronic and magnetic structure of VO2 phases [V. Eyert, Phys. Rev. Lett. 107, 016401 (2011)], we show…

We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…

We study theoretically the low-energy hole states of Ge/Si core/shell nanowires. The low-energy valence band is quasidegenerate, formed by two doublets of different orbital angular momenta, and can be controlled via the relative shell…

In this work I investigate the influence of spin-orbit coupling on the magnetic field dependence of carrier states in a self-assembled quantum dot. I calculate the hole energy levels using the 6, 8 and 14 band k.p model. Through a detailed…

The spin structures of small spin-1 condensates ($N\leq 1000$) under a magnetic field $B$ has been studied beyond the mean field theory (MFT). Instead of the spinors, the many body spin-eigenstates have been obtained. We have defined and…

XYG3-type doubly hybrid approximations (xDH) have gained a widespread recognition for their accuracy in describing a diverse range of chemical and physical interactions. However, a recent study (J. Phys. Chem. 2021, 12, 800-807) has…

The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…

Using the Matsubara Green function formalism we calculate the temperature dependence of spin Hall and spin Nernst conductivities of a two-dimensional electron gas with Rashba spin-orbit interaction in the linear response regime. In the case…

We test the Coulomb exchange and correlation energy density functionals of electron systems for atomic nuclei in the local density approximation (LDA) and the generalized gradient approximation (GGA). For the exchange Coulomb energies, it…

We perform hybrid-density functional calculations to investigate the charged defect formation energy of native point defects in $Mg_2 Si$, $Mg_2 Sn$, and their solid solutions. The band gap correction by hybrid-density functional is found…

We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme,…