Scattering theory of multilevel atoms interacting with arbitrary radiation fields

We present a generic transfer matrix approach for the description of the interaction of atoms possessing multiple ground state and excited state sublevels with light fields. This model allows us to treat multi-level atoms as classical scatterers in light fields modified by, in principle, arbitrarily complex optical components such as mirrors, resonators, dispersive or dichroic elements, or filters. We verify our formalism for two prototypical sub-Doppler cooling mechanisms and show that it agrees with the standard literature.

Optical Cooling Using the Dipole Force

The term `laser cooling' is applied to the use of optical means to cool the motional energies of either atoms and molecules, or micromirrors. In the literature, these two strands are kept largely separate; both, however suffer from severe limitations. Laser cooling of atoms and molecules largely relies on the internal level structure of the species being cooled. As a result, only a small number of elements and a tiny number of molecules can be cooled this way. In the case of micromirrors, the problem lies in the engineering of micromirrors that need to satisfy a large number of constraints---these include a high mechanical Q-factor, high reflectivity and very good optical quality, weak coupling to the substrate, etc.---in order to enable efficient cooling. During the course of this thesis, I will draw these two sides of laser cooling closer together by means of a single, generically applicable scattering theory that can be used to explain the interaction between light and matter at a very general level. I use this `transfer matrix' formalism to explore the use of the retarded dipole--dipole interaction as a means of both enhancing the efficiency of micromirror cooling systems and rendering the laser cooling of atoms and molecules less species selective. In particular, I identify the `external cavity cooling' mechanism, whereby the use of an optical memory in the form of a resonant element (such as a cavity), outside which the object to be cooled sits, can potentially lead to the construction of fully integrated optomechanical systems and even two-dimensional arrays of translationally cold atoms, molecules or even micromirrors.

Ultrafast nonlinearities of minibands in metallodielectric Bragg resonators

The nonlinear properties of metallodielectric DBRs are investigated via optical pump-probe techniques using a widely tunable, dual-colour, high-repetition rate, ultrafast setup. As a consequence of the Bragg-arranged multilayers, the electric field penetrates to different depths of the nanostructure at different excitation resonances, strongly enhancing the intrinsic nonlinear response of the metal in comparison with bulk films. The analyzed spectral response of these structures reveals how their nonlinear behavior is dominated by the pump-induced modification of the metal dielectric function. Fitting the simulated changes of the optical resonances using transfer-matrix methods matches experiment well, and shows the key effects of the spectral dependence of the spatial mode profiles.

Enabling science through emerging HPC technologies: accelerating numerical quadrature using a GPU

The R-matrix method when applied to the study of intermediate energy electron scattering by the hydrogen atom gives rise to a large number of two electron integrals between numerical basis functions. Each integral is evaluated independently of the others, thereby rendering this a prime candidate for a parallel implementation. In this paper, we present a parallel implementation of this routine which uses a Graphical Processing Unit as a co-processor, giving a speedup of approximately 20 times when compared with a sequential version. We briefly consider properties of this calculation which make a GPU implementation appropriate with a view to identifying other calculations which might similarly benet.

Multichannel interference in high-order-harmonic generation from Ne+ driven by an ultrashort intense laser pulse

We apply the time-dependent R-matrix method to investigate harmonic generation from Ne+ at a wavelength of 390 nm and intensities up to 1015 W cm−2. The 1s22s22p4 (3Pe,1De, and 1Se) states of Ne2+ are included as residual-ion states to assess the influence of interference between photoionization channels associated with these thresholds. The harmonic spectrum is well approximated by calculations in which only the 3Pe and 1De thresholds are taken into account, but no satisfactory spectrum is obtained when a single threshold is taken into account. Within the harmonic plateau, extending to about 100 eV, individual harmonics can be suppressed at particular intensities when all Ne2+ thresholds are taken into account. The suppression is not observed when only a single threshold is accounted for. Since the suppression is dependent on intensity, it may be difficult to observe experimentally.

Low-energy scattering of electrons by caesium atoms

The relativistic R-matrix method is used to calculate elastic and inelastic cross sections for electrons incident on caesium atoms with energies from 0-3 eV. These cross sections reveal a wealth of resonance structure in this energy range. The differential cross sections as well as the spin polarisation function S( theta ) and the left-right asymmetry function S( theta ) are calculated and enable conclusions to be drawn on the importance of spin-dependent interactions.

Low-energy scattering of electrons by caesium atoms. II

The relativistic R-matrix method is used to calculate elastic and inelastic cross sections for electrons incident on caesium atoms with energies from 0-3 eV. In addition to the total cross sections, results are presented on the differential cross sections, sigma , and the spin polarisation, P, of the scattered electrons as a function of energy at the scattering angles 10 degrees , 50 degrees , 90 degrees and 150 degrees . The calculation reveals a wealth of resonances around the P and P thresholds. The resonances are analysed in detail and their role in the scattering process is discussed.

Electron excitation of Ca XVII

Electron-excitation collision strengths have been calculated for transitions between the ten lowest levels of Ca XVII (2sS, 2s2p P, 2s2p P, 2pP 2p D, 2pS ). At high impact energies, where all the channels are open, the calculation was carried out in the LS-coupling approximation by means of the R-matrix method. Transitions between the fine structure levels were then determined by application of a unitary transformation to the LS-coupled K-matrices. At low impact energies, where some of the channels may be closed, an extension of the R-matrix method was employed to take account of relativistic effects directly in the scattering equations. In general, results are in good agreement with recent distorted-wave calculations. Electron-excitation rates are given for a range of electron temperatures.

Electron-impact excitation of FeII - Collision strengths and effective collision strengths for low-lying fine-structure forbidden transitions

Context. Absorption or emission lines of Fe II are observed in many astrophysical spectra and accurate atomic data are required to interpret these lines. The calculation of electron-impact excitation rates for transitions among even the lowest lying levels of Fe II is a formidable task for theoreticians.

Aims. In this paper, we present collision strengths and effective collision strengths for electron-impact excitation of Fe II for low-lying forbidden transitions among the lowest 16 fine-structure levels arising from the four LS states 3d(6)4s D-6(e), 3d(7) F-4(e), 3d(6)4s D-4(e), and 3d(7) P-4(e). The effective collision strengths are calculated for a wide range of electron temperatures of astrophysical importance from 30-100 000 K.

Methods. The parallel suite of Breit-Pauli codes are utilised to compute the collision cross sections for electron-impact excitation of Fe II and relativistic terms are included explicitly in both the target and the scattering approximation. 100 LS or 262-jj levels formed from the basis configurations 3d(6)4s, 3d(7), and 3d(6)4p were included in the wavefunction representation of the target, including all doublet, quartet, and sextet terms. Collision strengths for a total of 34191 individual transitions were computed.

Results. A detailed comparison is made with previous theoretical works and significant differences were found to occur in the effective collision strengths, particularly at low temperatures.

Electron impact excitation of Be-like ions: a comparison of DARC and ICFT results

Emission lines of Be-like ions are frequently observed in astrophysical plasmas, and many are useful for density and temperature diagnostics. However, accurate atomic data for energy levels, radiative rates (A-values) and effective electron excitation collision strengths ($\Upsilon$) are required for reliable plasma modelling. In general it is reasonably straightforward to calculate energy levels and A- values to a high level of accuracy. By contrast, considerable effort is required to calculate $\Upsilon$, and hence it is not always possible to assess the accuracy of available data. Recently, two independent calculations (adopting the $R$-matrix method) but with different approaches (DARC and ICFT) have appeared for a range of Be-like ions. Therefore, in this work we compare the two sets of $\Upsilon$, highlight the large discrepancies for a significant number of transitions and suggest possible reasons for these.

Energy levels, radiative rates and electron impact excitation rates for transitions in Fe XIV

Energies and lifetimes are reported for the lowest 136 levels of Fe XIV, belonging to the (1s(2)2s(2)2p(6)) 3s(2)3p, 3s(3)p(2), 3s(2)3d, 3p(3), 3s(3)p(3)d, 3p(2)3d, 3s(3)d(2), 3p(3)d(2) and 3s(2)4l configurations. Additionally, radiative rates, oscillator strengths and line strengths are calculated for all electric dipole (E1), magnetic dipole (M1), electric quadrupole (E2) and magnetic quadrupole (M2) transitions. Theoretical lifetimes determined from these radiative rates for most levels show satisfactory agreement with earlier calculations, a swell as with measurements. Electron impact excitation collision strengths are also calculated with the Dirac atomic R-matrix code (DARC) over a wide energy range up to 260 Ryd. Furthermore, resonances have been resolved in a fine energy mesh to determine effective collision strengths, obtained after integrating the collision strengths over a Maxwellian distribution of electron velocities. Results are listed for all 9180 transitions among the 136 levels over a wide range of electron temperatures, up to 10(7.1) K. Comparisons are made with available results in the literature, and the accuracy of the present data is assessed.

Time-resolved four-wave-mixing spectroscopy for inner-valence transitions

Noncollinear four-wave-mixing (FWM) techniques at near-infrared (NIR), visible, and ultraviolet frequencies have been widely used to map vibrational and electronic couplings, typically in complex molecules. However, correlations between spatially localized inner-valence transitions among different sites of a molecule in the extreme ultraviolet (XUV) spectral range have not been observed yet. As an experimental step toward this goal, we perform time-resolved FWM spectroscopy with femtosecond NIR and attosecond XUV pulses. The first two pulses (XUV-NIR) coincide in time and act as coherent excitation fields, while the third pulse (NIR) acts as a probe. As a first application, we show how coupling dynamics between odd- and even-parity, inner-valence excited states of neon can be revealed using a two-dimensional spectral representation. Experimentally obtained results are found to be in good agreement with ab initio time-dependent R-matrix calculations providing the full description of multielectron interactions, as well as few-level model simulations. Future applications of this method also include site-specific probing of electronic processes in molecules.

Fine-structure photoionization cross sections of Fe II

We present the first calculation of fine-structure photoionization cross sections for the ground state of singly ionized Fe. These large-scale ab initio calculations, limited to the near-threshold region, were performed in the close-coupling approximation using a Dirac–Coulomb R -matrix method implemented within a modified version of the DARC package. Our calculated cross sections reproduce in detail the resonance structures observed in previous experimental determinations.

Photoionization cross-sections for Fe II

The LS R-matrix method was used to compute new photoionization cross sections for Fe II. Results are compared with available experimental data and with previous calculations of the cross section. We also present the first fine-structure photoionization data for this ion obtained with the fully-relativistic DARC codes.

Electron-impact excitation and ionization of W 3+ for the determination of tungsten influx in a fusion plasma

Tungsten will be employed as a plasma facing material in the ITER fusion reactor under construction in Cadarache, France; therefore, there is a significant need for accurate electron-impact excitation and ionization data for the ions of tungsten. We report on the results of extensive calculations of ionization and excitation for W 3+ that are intended to provide the atomic data needed for the determination of impurity influx diagnostics of tungsten in several existing tokamak reactors. The electron-impact excitation rate coefficients for this study were determined using the relativistic R -matrix method. The contribution to direct electron-impact ionization was determined using the distorted-wave approximation, the accuracy of which was verified by an R -matrix with pseudo states calculation. Contributions to total ionization from excitation autoionization were also generated from the relativistic R -matrix method. These results were then employed to calculate values of ionization per emitted photon, or SXB ratios, for four carefully selected spectral lines; these data will allow the determination of impurity influx from tungsten facing surfaces. For the range of densities of importance in the edge region of a tokamak reactor, these SXB ratios are found to be nearly independent of electron density but vary significantly with electron temperature.