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

We report on a semi-empirical tight binding model for 3C-SiC including the effect of sp3d5s* orbitals and spin-orbital coupling. In this work, we illustrate in detail the method to develop such a model for semiconductors with zincblende…

The ultra-fast demagnetization of small iron clusters initiated by an intense optical excitation is studied with time-dependent spin density functional theory (TDSDFT). In particular we investigate the effect of the spin-orbit interaction…

Spectroscopic techniques based on core-level excitations provide powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately calculating spectral features at the L or M edges is…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

We apply the semiclassical spin coherent state method for the density of states by Pletyukhov et al. (2002) in the weak spin-orbit coupling limit and recover the modulation factor in the semiclassical trace formula found by Bolte and…

We investigate the influence of spin-orbit interaction on ballistic transport through chaotic cavities by using semiclassical methods. Our approach is based on the Landauer formalism and the Fisher-Lee relations, appropriately generalized…

We propose a covariant orbital-spin ($LS$) decomposed amplitude for the partial wave analysis using the massive spinor-helicity formalism. First we review the traditional-$LS$ method in the little group space and the Zemach tensor method in…

The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…

We present a code modularization approach to design efficient and massively parallel cubic and linear-scaling solvers for electronic structure calculations using atomic orbitals. The modular implementation of the orbital minimization…

In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 115(16), 7382 (2001)] for the partitioning of the expectation value of the molecular spin square operator, $\langle S^2 \rangle$, into atomic…

We present an embedding approach for semiconductors and insulators based on or- bital rotations in the space of occupied Kohn-Sham orbitals. We have implemented our approach in the popular VASP software package. We demonstrate its power for…

The $GW$ method delivers substantially improved accuracy in electronic band structure calculations over conventional Kohn-Sham density functional theory (KS-DFT) by explicitly incorporating the electron self-energy effect beyond mean-field…

We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…

A one-dimensional model of coupled spin-1/2 spins and pseudospin-1/2 orbitals with nearest-neighbor interaction is rigorously shown to exhibit spin-orbital separation by means of a non-local unitary transformation. On an open chain, this…

Spin-orbit coupling induces a current density in the ground state, which consequently requires a generalization for meta-generalized gradient approximations. That is, the exchange-correlation energy has to be constructed as an explicit…

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…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

We propose a parameter-free scheme of calculation of the orbital polarization (OP) in metals, which starts with the strong-coupling limit for the screened Coulomb interactions in the random-phase approximation (RPA). For itinerant magnets,…