相关论文: NMR chemical shift as analytical derivative of the…
We present a theory of nuclear magnetic resonance (NMR) shielding tensors for electronic states with arbitrary degeneracy. The shieldings are here expressed in terms of generalized Zeeman ($g^{(k)}$) and hyperfine ($A^{(k)}$) tensors, of…
We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a zero-field splitting (ZFS). Our findings are in contradiction with a previous proposal. We present a…
We present a simple derivation of the nuclear shielding in paramagnetic molecules, extendable to strong spin-orbit coupling cases of relevance to lanthanides and actinides, as well as encompassing contributions from excited multiplets.…
Recently, Yu, Brown, and Chuang [Phys. Rev. A {\bf 71}, 032341 (2005)] investigated the entanglement attainable from unitary transformed thermal states in liquid-state nuclear magnetic resonance (NMR). Their research gave an insight into…
A generalized tunneling model of multicomponent insulating glasses is formulated, considering tunneling states to be paramagnetic centers of the electronic hole type. The expression for magnetic field dependent contribution into the free…
A generalized tunneling model of insulating glasses is formulated, considering tunneling states to be paramagnetic centers of spin 1/2. The expression for magnetic field dependent contribution into the free energy is obtained. The…
Predicting accurate NMR chemical shieldings relies upon cancellation of different types of error in the ab initio methodology used to calculate the shielding tensor of the analyte of interest and the reference. Often the intrinsic error in…
We report an implementation of the nuclear magnetic resonance (NMR) shielding ($\sigma$), isotope-independent indirect spin-spin coupling ($K$) and the magnetizability ($\xi$) tensors in the frozen density embedding (FDE) scheme using the…
The algebraic reformulation of molecular Quantum Electrodynamics (mQED) at finite temperatures is applied to Nuclear Magnetic Resonance (NMR) in order to provide a foundation for the reconstruction of much more detailed molecular…
Spin-transfer is a typical spintronics effect that allows a ferromagnetic layer to be switched by spin-injection. Most of the experimental results about spin transfer are described on the basis of the Landau-Lifshitz-Gilbert equation of the…
We study theoretically the formation of the nuclear-spin polaron state in semiconductor nanosystems within the Lindblad equation approach. To this end, we derive a general Lindblad equation for the density operator that complies with the…
A theory for the ab initio calculation of all-electron NMR chemical shifts in insulators using pseudopotentials is presented. It is formulated for both finite and infinitely periodic systems and is based on an extension to the Projector…
The measure of quantum entanglement is determined for any dimer, either ferromagnetic or antiferromagnetic, spin-1/2 Heisenberg systems in the presence of external magnetic field. The physical quantity proposed as a measure of thermal…
We consider the issue of correspondence between symmetries and conserved quantities in the class of linear relativistic higher-derivative theories of derived type. In this class of models the wave operator is a polynomial in another…
Results of relativistic calculations of nuclear magnetic resonance shielding tensors ($\sigma$) for the thallium monocation (Tl$^+$), thallium hydride (TlH) and thallium halides (TlF, TlCl, TlBr, TlI, and TlAt) are presented as obtained…
The derivation of leading quantum electrodynamic corrections to the nuclear magnetic shielding in light hydrogen- and helium-like atomic systems is described in detail. The presented theoretical approach applies to any light atomic and…
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared…
A model of low-temperature polar liquids is constructed that accounts for configurational heat capacity, entropy, and the effect of a strong electric field on the glass transition. The model is based on Pad{\'e}-truncated perturbation…
This work presents the computation of nuclear magnetic shielding and magnetizability tensors for paramagnetic molecules, using a magnetically induced current density framework to account for orbital and spin contributions. We demonstrate…
We suggest a simple model to describe the reversible field-induced transfer of a single Xe-atom in a scanning tunneling microscope, --- the Eigler-switch. The inelasticly tunneling electrons give rise to fluctuating forces on and damping of…