Magnetic nonrelativistic theory

Ramsey s theories, like their Van Vleck analogues for magnetism, were entirely nonrelativistic. They were originally only applied to compounds of light elements. In treatises on NMR, such as that of Abragam [16], only this nonrelativistic theory was discussed. 

All numbers are absolute shielding, in ppm, in spherical samples (or corrected to a spherical sample), oo stands for infinite dilution in H2O or D2O. OP, optical pumping ABMR, atomic beam magnetic resonance theory, nonrelativistic calculation rel, estimate based on relativistic calculations for rare gas atoms by Kolbc/a/. ... 

These conclusions can be obtained on the nonrelativistic level, and it is possible in theory to practice proton and electron spin resonance without permanent magnets, at much higher resolution, without the need for very high homogeneity, and with a novel chemical shift pattern, or spectral fingerprint, determined by a site-specific molecular property tensor, to be described later in this section. 

Nonrelativistic quantum mechanics, extended by the theory of electron spin and by the Pauli exclusion principle, provides a reliable theory for the computation of atomic spectral frequencies and intensities, of cross sections for scattering or capture of electrons by atomic systems, of chemical bonds and many properties of solids, including magnetic properties, although with much more complicated systems it has not always proved possible to develop with adequate accuracy the consequences of the theory. Quantum mechanics has also had a limited success in nuclear theory although m this field it is possible that a more fundamental system of mechanics is required. 

Non-Abelian electrodynamics has been presented in considerable detail in a nonrelativistic setting. However, all gauge fields exist in spacetime and thus exhibits Poincare transformation. In flat spacetime these transformations are global symmetries that act to transform the electric and magnetic components of a gauge field into each other. The same is the case for non-Abelian electrodynamics. Further, the electromagnetic vector potential is written according to absorption and emission operators that act on element of a Fock space of states. It is then reasonable to require that the theory be treated in a manifestly Lorentz covariant manner. 

For the case of a purely electrostatic external potential, P = (F , 0), the complete proof of the relativistic HK-theorem can be repeated using just the zeroth component f (x) of the four current (in the following often denoted by the more familiar n x)), i.e. the structure of the external potential determines the minimum set of basic variables for a DFT approach. As a consequence the ground state and all observables, in this case, can be understood as unique functionals of the density n only. This does, however, not imply that the spatial components of the current vanish, but rather that j(jc) = < o[w]liWI oM) has to be interpreted as a functional of n(x). Thus for standard electronic structure problems one can choose between a four current DFT description and a formulation solely in terms of n x), although one might expect the former approach to be more useful in applications to systems with j x) 0 as soon as approximations are involved. This situation is similar to the nonrelativistic case where for a spin-polarised system not subject to an external magnetic field B both the 0 limit of spin-density functional theory as well as the original pure density functional theory can be used. While the former leads in practice to more accurate results for actual spin-polarised systems (as one additional symmetry of the system is take into account explicitly), both approaches coincide for unpolarized systems. 

After insertion of (103) Eqs.(99)-(102) are immediately identified as the direct relativistic extension of the standard two-component form of nonrelativistic spin-density functional theory. This suggests the application of nonrelativistic spin-density functionals Exc[npn with replaced by in Eq.(102), thus neglecting the relativistic contributions to the dependence of Exc[n, n ] on With this approximation Eqs.(99)-(102) represent the standard RDFT approach to magnetic systems. 

In the nonrelativistic context current-density functional theory is based on the nonrelativistic limits of the paramagnetic current (87) and/or the magnetization density (89) [128,129]. In the relativistic situation, however, a density functional approach relying on jp or m can only be considered an approximation, as long as the external magnetic field does not vanish. In order to clarify the relation between these two points of view the weakly relativistic limit of RDFT has to be analyzed. The weakly relativistic limit of the Hamiltonian (23) can be derived either by a direct expansion in 1/c or by a low order Foldy-Wouthuysen transformation,... 

Before leaving the theoretical formalism section, it is important to note that perturbation theory for relativistic effects can also be done at the fo n-con onent level, i.e. before elimination of the small component by a Foldy-Wouthitysen (FW) or Douglas-Kroll transformation. This is best done with direct perturbation theory (DPT) [71]. DPT involves a change of metric in the Dirac equation and an expansion of this modified Dirac eqtiation in powers of c . The four-component Levy-Leblond equation is the appropriate nonrelativistic limit. Kutzelnigg [72] has recently worked out in detail the simultaneous DPT for relativistic effects and magnetic fields (both external and... 

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