相关论文: On-site approximation for spin-orbit coupling in L…

We use a recently developed self-consistent $GW$ approximation to present systematic \emph{ab initio} calculations of the conduction band spin splitting in III-V and II-V zincblende semiconductors. The spin orbit interaction is taken into…

The theoretical understanding of the spin-orbit coupling (SOC) effects at LaAlO$_{3}$/SrTiO$_{3}$ interfaces and SrTiO$_{3}$ surfaces is still in its infancy. We perform first-principles density-functional-theory calculations and derive…

We investigate coherent transport through open lateral quantum dots using recursive Green's function technique, incorporating exchange-correlation effects within local spin-density approximation (LSDA). At low electron densities the current…

The energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…

In the framework of a recently reported linear-scaling method for density-functional-pseudopotential calculations, we investigate the use of localized basis functions for such work. We propose a basis set in which each local orbital is…

Attempts to go beyond the local density approximation (LDA) of Density Functional Theory (DFT) have been increasingly based on the incorporation of more realistic Coulomb interactions. In their earliest implementations, methods like…

Spin-orbit interaction is an important vehicle for spin relaxation. At finite temperature lattice vibrations modulate the spin-orbit interaction and thus generate a mechanism for spin-phonon coupling, which needs to be incorporated in any…

The nature of the effective spin Hamiltonian and magnetic order in the honeycomb iridates is explored by considering a trigonal crystal field effect and spin-orbit coupling. Starting from a Hubbard model, an effective spin Hamiltonian is…

Spin-orbit coupling in organic crystals is responsible for many spin-relaxation phenomena, going from spin diffusion to intersystem crossing. With the goal of constructing effective spin-orbit Hamiltonians to be used in multiscale…

We formulate a semiclassical theory for systems with spin-orbit interactions. Using spin coherent states, we start from the path integral in an extended phase space, formulate the classical dynamics of the coupled orbital and spin degrees…

First-principles full potential calculations based on Zeroth Order Regular Approximation (ZORA) relativistic Hamiltonian and Kohn-Sham form of Density Functional Theory (KS DFT) in local spin density approximation (LSDA) are reported for…

Locality of compact one-electron orbitals expanded strictly in terms of local subsets of basis functions can be exploited in density functional theory (DFT) to achieve linear growth of computation time with systems size, crucial in…

The tensorial form of the spin-other-orbit interaction operator in the formalism of second quantization is presented. Such an expression is needed to calculate both diagonal and off-diagonal matrix elements according to an approach, based…

Spin-orbit coupling (SOC) is a relativistic effect, where an electron moving in an electric field experiences an effective magnetic field in its rest frame. In crystals without inversion symmetry, it lifts the spin degeneracy and leads to…

In a full-scale quantum computer with a fault-tolerant architecture, having scalable, long-range interaction between qubits is expected to be a highly valuable resource. One promising method of achieving this is through the light-matter…

A widely used strategy to reduce the computational cost in quantum-chemical calculations is to partition the system into an active subsystem, which is the focus of the computational efforts and an environment that is treated at a lower…

The essential role of synthetic spin-orbit coupling in discovering new topological matter phases with cold atoms is widely acknowledged. However, the engineering of spin-orbit coupling remains unclear for arbitrary-spin models due to the…

We develop an automated procedure to select the local potential of a separable pseudopotential that minimizes transferability errors for the isolated atom, and we show that this optimization leads to significant improvements in the accuracy…

An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting…

In the recent work of S. Sharma \emph{et al.}, (arxiv.org: arxiv:0912.1118), a single-electron spectrum associated with the natural orbitals was defined as the derivative of the total energy with respect to the occupation numbers at half…