The results depend on the product of the spin-orbit scattering time $\tau_{\textrm{\small so}}$ and the mean-level spacing $\delta$, but are otherwise weakly affected by the specific shape of a {\it generic} nanoparticle. It interprets the effective molecular g-values as the slope of the energy difference between the lowest Kramers pair with respect to the strength of the applied magnetic field. ... Nous avons développé des algorithmes originaux qui ont été utilisés pour calculer le tenseur G qui joue un rôle central dans la spectroscopie de résonance de spin électronique. These sources may oppose the spin currents … Calculation of EPR g Tensors for Transition‐Metal Complexes ... Two approaches are considered, namely, one in which spin–orbit coupling and the Zeeman effect are included using second‐order perturbation theory and another one in which the Zeeman effect is added through first‐order degenerate perturbation … GaAs: strong spin-orbit coupling; strong hyperfine interaction (Extrinsic) Spin-Hall Effect Spin Hall Effect: the regular current (J) drives a spin current (J s) across the bar resulting in a spin accumulation at the edges. We present a state interaction spin-orbit coupling method to calculate electron paramagnetic resonance g-tensors from density matrix renormalization group wavefunctions. The spin-orbit coupling operator is approximated within the spin-orbit mean-field approximation.59–61 A related state-interaction DMRG approach to the spin-orbit coupling, as appliedtog-tensors… In the first part, the g tensor and higher rank Zeeman tensors are computed. g-Tensors for a set of small main group radicals and for a series of ten 3d and two 4d transition metal complexes have been compared using the local density approximation (VWN functional), the generalized gradient approximation (BP86 functional), as well as … The influence of basis sets, their contraction … They are followed by D tensor and higher rank ZFS tensors. The spin–orbit coupling contribution to the electron–phonon matrix element is shown to give rise to a tensor interaction between electron quasi-particles. eters:the electronic g-tensor, the hyperfine coupling tensors, and the zero-field splitting tensor.Accurate calculations of ... large spin–orbit coupling in both and the large zero-field split-ting in [ReF6]2@,pose for the three theoretical methods. The spin–orbit mean-field (SOMF) treatment, devel- … The Journal of Physical Chemistry A 2015, 119 (51) , 12892-12905. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. environmental effects.4 Due to the spin-orbit-dominated nature of g-tensors and the dependence of HFCs on spin-density distributions near the nuclei, spin-orbit (SO) and scalar relativistic effects range from important to crucial in this context, and they grow towards the lower regions of the Periodic Table. In the presented scheme, one first approximates the electronic ground state and a number of excited states of the Born-Oppenheimer (BO) Hamiltonian with the aid of the DMRG algorithm. - Received 11 September 1972) The spin-orbit coupling terms in the molecular electronic … We present a theoretical study of the mesoscopic fluctuations of g tensors in a metal nanoparticle. The results depend on the product of the spin-orbit scattering … The program also computes the angular moments in the … In this paper an overview is presented of several approximations within Density Functional Theory (DFT) to calculate g-tensors in transition metal containing systems and a new accurate description of the spin–other-orbit contribution for high spin systems is suggested.Various implementations in a broad variety of software … Owing to the … Furthermore, interfacial spin-orbit coupling introduces additional sources of spin current via the conductivity σ i α and torkivity γ σ FM tensors (when an in-plane electric field is present). @article{osti_22493446, title = {Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors}, author = {Roemelt, Michael}, abstractNote = {Spin Orbit Coupling (SOC) is introduced to molecular ab initio density matrix renormalization group (DMRG) calculations. 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