Dirac equation corrections

There are two basic approaches to the theory of atomic helium, depending on whether the nuclear charge Z is small or large. For low-Z atoms and ions, the principal challenge is the accurate calculation of nonrelativistic electron correlation effects. Relativistic corrections can then be included by perturbation theory. For high-if ions, relativistic effects become of dominant importance and must be taken into account to all orders via the one-electron Dirac equation. Corrections due to the electron-electron interaction can then be included by perturbation theory. The cross-over point between the two regimes is approximately Z = 27... 

The computations of 2p-core ionization energies were performed using a pattern similar to that used for Is- and 2s-core ionization energies [9]. Here again we have used Bruneau s multiconfiguration Dirac-Fock (MCDF) ab initio program [26-28], which is based on a numerical resolution of the Dirac equation corrected for Breit terms, vacuum polarization, and radiative (qed) contributions, and nuclear size and motion (nuc) effects. 

Y. Ootani, H. Maeda, H. Fukui. Decoupling of the Dirac equation correct to the third order for the magnetic perturbation. /. Chem. Phys., 127 (2007) 084117. 

Kutzelnigg, W. (1989) Perturbation theory of relativistic corrections 1. The non-relativistic limit of the Dirac equation and a direct perturbation expansion. Zeitschrifi fur Physik D, 11, 15-28. 

Moreover, instead of describing the electrons by the Dirac equation, that is fully taking into account relativistic effects due to the high acceleration voltage, a modified form of the Schroedinger equation is used, in which electron energy and wavelength are replaced by the equivalent relativistically corrected expressions [85]. 

Spin-orbit coupling problems are of a genuine quantum nature since a priori spin is a quantity that only occurs in quantum mechanics. However, already Thomas (Thomas, 1927) had introduced a classical model for spin precession. Later, Rubinow and Keller (Rubinow and Keller, 1963) derived the Thomas precession from a WKB-like approach to the Dirac equation. They found that although the spin motion only occurs in the first semiclassical correction to the relativistic classical electron motion, it can be expressed in merely classical terms. 

We now consider how to eliminate the spin-orbit interaction, but not scalar relativistic effects, from the Dirac equation (25). The straightforward elimination of spin-dependent terms, taken to be terms involving the Pauli spin matrices, certainly does not work as it eliminates all kinetic energy as well. A minimum requirement for a correct procedure for the elimination of spin-orbit interaction is that the remaining operator should go to the correct non-relativistic limit. However, this check does not guarantee that some scalar relativistic effects are eliminated as well, as pointed out by Visscher and van Lenthe [44]. Dyall [12] suggested the elimination of the spin-orbit interaction by the non-unitary transformation... 

Here we have used the natural expansion (33), with spin-orbitals written in the form (29). The second term in (41), absent in a Pauli-type approximation, contains the correction arising from the use of a 4roomponent formulation it is of order (2tmoc) and is usually negligible except at singularities in the potential. As expected, for AT = 1, (41) reproduces the density obtained from a standard treatment of the Dirac equation but now there is no restriction on the particle number. 

Self-consistent energy band calculations for the actinide metals have been made by Skriver et al. for the metals Ac-Am. The modified Pauli equation was used for this series of calculations but the corrections arising from use of the Dirac equation have recently been incorporated An fee structure was assumed for all the metals in both series of calculations. 

Relativistic variational principles are usually formulated as prescriptions for reaching a saddle point on the energy hypersurface in the space of variational parameters. The results of the variational calculations depend upon the orientation of the saddle in the space of the nonlinear parameters. The structure of the energy hypersurface may be very complicated and reaching the correct saddle point may be difficult [14,15]. If each component of the wavefunction is associated with an independent set of nonlinear parameters, then changing the representation of the Dirac equation results in a transformation of the energy hypersurface. As a consequence, the numerical stability of the variational procedure depends on the chosen representation. 

Leading recoil corrections in Za (of order (Za) (m/M)") still may be taken into account with the help of the effective Dirac equation in the external field since these corrections are induced by the one-photon exchange. This is impossible for the higher order recoil terms which reflect the truly relativistic two-body nature of the bound state problem. Technically, respective contributions are induced by the Bethe-Salpeter kernels with at least two-photon exchanges and the whole machinery of relativistic QFT is necessary for their calculation. Calculation of the recoil corrections is simplified by the absence of ultraviolet divergences, connected with the purely radiative loops. 

The mass dependence of the correction of order a Za) beyond the reduced mass factor is properly described by the expression in (3.7) as was proved in [11, 12]. In the same way as for the case of the leading relativistic correction in (3.4), the result in (3.7) is exact in the small mass ratio m/M, since in the framework of the effective Dirac equation all corrections of order Za) are generated by the kernels with one-photon exchange. In some earlier papers the reduced mass factors in (3.7) were expanded up to first order in the small mass ratio m/M. Nowadays it is important to preserve an exact mass dependence in (3.7) because current experiments may be able to detect quadratic mass corrections (about 2 kHz for the IS level in hydrogen) to the leading nonrecoil Lamb shift contribution. 

The recoil correction in (4.19) is the leading order (Za) relativistic contribution to the energy levels generated by the Braun formula. All other contributions to the energy levels produced by the remaining terms in the Braun formula start at least with the term of order (Za) [17]. The expression in (4.19) exactly reproduces all contributions linear in the mass ratio in (3.5). This is just what should be expected since it is exactly Coulomb and Breit potentials which were taken in account in the construction of the effective Dirac equation which produced (3.5). The exact mass dependence of the terms of order Za) m/M)m and Za) m/M)m is contained in (3.5), and, hence,... 

Purely relativistic corrections are by far the simplest corrections to h3rper-fine splitting. As in the case of the Lamb shift, they essentially correspond to the nonrelativistic expansion of the relativistic square root expression for the energy of the light particle in (1.3), and have the form of a series over Zo j /m . Calculation of these corrections should be carried out in the framework of the spinor Dirac equation, since clearly there would not be any hyperfine splitting for a scalar particle. 

The aim of this section is to extract from the measurements the values of the Rydberg constant and Lamb shifts. This analysis is detailed in the references [50,61], More details on the theory of atomic hydrogen can be found in several review articles [62,63,34], It is convenient to express the energy levels in hydrogen as the sum of three terms the first is the well known hyperfine interaction. The second, given by the Dirac equation for a particle with the reduced mass and by the first relativistic correction due to the recoil of the proton, is known exactly, apart from the uncertainties in the physical constants involved (mainly the Rydberg constant R0c). The third term is the Lamb shift, which contains all the other corrections, i.e. the QED corrections, the other relativistic corrections due to the proton recoil and the effect of the proton charge distribution. Consequently, to extract i oo from the accurate measurements one needs to know the Lamb shifts. For this analysis, the theoretical values of the Lamb shifts are sufficiently precise, except for those of the 15 and 2S levels. 

The largest correction comes from relativistic effects. The solution of the Dirac equation, first performed by Breit [10] gives... 

For calculations of the first order corrections for uranium ions we took into account the effect of finite size of nucleus. To perform it the Dirac equation for the states lsi/2, 2.s- /2, 2pi/2 was solved with the potential that corresponds to a Fermi distribution for the nuclear charge... 

There have been a number of recent reviews of hydrogenic systems and QED [9]-[12] these proceedings contain the most extensive and recent information. To calculate transition frequencies in hydrogen to an accuracy comparable with the experimental precision which has been achieved [3], it is necessary to take into account a large number of corrections to the values obtained using the Dirac equation. These include quantum electrodynamic (QED) corrections, pure and radiative recoil corrections arising from the finite nuclear mass, and a correction due to the non-zero volume of the nucleus. The evaluation of these corrections is an extremely challenging task. 

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