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

Analytical gradients of the total energy are provided for local density and generalized-gradient hybrid approximations to generalized Kohn-Sham spin-current density functional theory (SCDFT). It is shown that gradients may be determined…

Although the modern shell-model picture of atomic nuclei is built from single-particle orbits with good total angular momentum $j$, leading to $j$-$j$ coupling, phenomenological models suggested decades ago that for $0p$-shell nuclides a…

Ultra-cold alkali atoms trapped in two distinct hyperfine states in an external magnetic field can mimic magnetic systems of spin 1/2 particles. We describe the spin-dependent effective interaction as a spin-spin interaction. As a…

Nanostructures based on platinum, such as small clusters or STM-tips, often exhibit an atomistic structure that relies upon one or very few strongly under-coordinated platinum atoms. Here, we analyze a paradigmatic example, an apex atom on…

Local pseudopotential (LPP) is an important component of the orbital free density functional theory (OF-DFT), which is a promising large scale simulation method that can still maintain information of electron state in materials. Up to date,…

Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…

We observe using ab initio methods that localized surface plasmon resonances in icosahedral silver nanoparticles enter the asymptotic region already between diameters of 1 and 2 nm, converging close to the classical quasistatic limit around…

An empirical $s_cp^3_a$ tight-binding (TB) model is applied to the investigation of electronic states in semiconductor quantum dots. A basis set of three $p$-orbitals at the anions and one $s$-orbital at the cations is chosen. Matrix…

We present a novel approach to study the ground state and elementary excitations in compounds where spins and orbitals are entangled by on-site relativistic spin-orbit interaction. The appropriate degrees of freedom are localized states…

A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…

A recently developed density functional method, within Hohenberg-Kohn-Sham framework, is used for faithful description of atoms, molecules in Cartesian coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is obtained by…

Theory of weak localization in two-dimensional high-mobility semiconductor systems is developed with allowance for the spin-orbit interaction. The obtained expressions for anomalous magnetoresistance are valid in the whole range of…

The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…

We present a systematic technique for constructing Lorentz covariant orbital-spin ($LS$) bases for matrix elements of local operators and the associated form factors, thereby extending the traditional multipole expansion to a Lorentz…

We investigate a spin-full double quantum dot (DQD) coupled to the leads in a pseudospin valve configuration. The interplay of interaction and interference produces in the stability diagram a rich variety of resonances, modulated by the…

An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…

Recently, Hohenstein et al[1] introduced tensor hypercontraction density fitting to decompose the rank-4 electron repulsion integral tensor as the product of five rank-2 tensors. In this paper, we use this methodology to construct an…

We present a method capable of calculating elastic scanning tunneling microscopy (STM) currents from localized atomic orbital density functional theory (DFT). To overcome the poor accuracy of the localized orbital description of the wave…

We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…

We propose a simplification of the Optimized Effective Potential (OEP) applied to the Self Interaction Correction (SIC) scheme of Density Functional Theory (DFT). The new scheme fulfills several key formal properties and turns out to be…