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Register a new userFitting continuum wavefunctions with complex Gaussians: Computation of ionization cross sections
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We implement a full nonlinear optimization method to fit continuum states with complex Gaussians. The application to a set of regular scattering Coulomb functions allows us to validate the numerical feasibility, to explore the range of convergence of the approach, and to demonstrate the relative superiority of complex over real Gaussian expansions. We then consider the photoionization of atomic hydrogen, and ionization by electron impact in the first Born approximation, for which the closed form cross sections serve as a solid benchmark. Using the proposed complex Gaussian representation of the continuum combined with a real Gaussian expansion for the initial bound state, all necessary matrix elements within a partial wave approach become analytical. The successful numerical comparison illustrates that the proposed all-Gaussian approach works efficiently for ionization processes of one-center targets.
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Intense-field ionization of the hydrogen molecular ion by linearly-polarized light is modelled by direct solution of the fixed-nuclei time-dependent Schrodinger equation and compared with recent experiments. Parallel transitions are calculated using algorithms which exploit massively parallel computers. We identify and calculate dynamic tunnelling ionization resonances that depend on laser wavelength and intensity, and molecular bond length. Results for $lambda sim 1064$ nm are consistent with static tunnelling ionization. At shorter wavelengths $lambda sim 790 $ nm large dynamic corrections are observed. The results agree very well with recent experimental measurements of the ion spectra. Our results reproduce the single peak resonance and provide accurate ionization rate estimates at high intensities. At lower intensities our results confirm a double peak in the ionization rate as the bond length varies.
Absorbing boundaries are frequently employed in real-time propagation of the Schrodinger equation to remove spurious reflections and efficiently emulate outgoing boundary conditions. These conditions are a fundamental ingredient for an implicit description of observables involving infinitely extended continuum states. In the literature, several boundary absorbers have been proposed. They mostly fall into three main families: mask function absorbers, complex absorbing potentials, and exterior complex-scaled potentials. To date none of the proposed absorbers is perfect, and all present a certain degree of reflections. Characterization of such reflections is thus a critical task with strong implications for time-dependent simulations of atoms and molecules. We introduce a method to evaluate the reflection properties of a given absorber and present a comparison of selected samples for each family of absorbers. Further, we discuss the connections between members of each family and show how the same reflection curves can be obtained with very different absorption schemes.
ISICS, originally a C language program for calculating K-, L- and M-shell ionization and X-ray production cross sections from ECPSSR and PWBA theory, has been reengineered into a C++ language class, named ISICSoo. The new software design enables the use of ISICS functionality in other software systems. The code, originally developed for Microsoft Windows operating systems, has been ported to Linux and Mac OS platforms to facilitate its use in a wider scientific environment. The reengineered software also includes some fixes to the original implementation, which ensure more robust computational results and a review of some physics parameters used in the computation. The paper describes the software design and the modifications to the implementation with respect to the previous version; it also documents the test process and provides some indications about the software performance.
We have compiled a set of electron-impact multiple ionization (EIMI) cross sections for astrophysically relevant ions. EIMI can have a significant effect on the ionization balance of non-equilibrium plasmas. For example, it can be important if there is a rapid change in the electron temperature or if there is a non-thermal electron energy distribution, such as a kappa distribution. Cross sections for EIMI are needed in order to account for these processes in plasma modeling and for spectroscopic interpretation. Here, we describe our comparison of proposed semiempirical formulae to the available experimental EIMI cross section data. Based on this comparison, we have interpolated and extrapolated fitting parameters to systems that have not yet been measured. A tabulation of the fit parameters is provided for 3466 EIMI cross sections. We also highlight some outstanding issues that remain to be resolved.
Trial states describing anyonic quasiholes in the Laughlin state were found early on, and it is therefore natural to expect that one should also be able to create anyonic quasielectrons. Nevertheless, the existing trial wavefunctions for quasielectrons show behaviors that are not compatible with the expected topological properties or their construction involves ad hoc elements. It was shown, however, that for lattice fractional quantum Hall systems, it is possible to find a relatively simple quasielectron wavefunction that has all the expected properties [New J. Phys. 20, 033029 (2018)]. This naturally poses the question: what happens to this wavefunction in the continuum limit? Here we demonstrate that, although one obtains a finite continuum wavefunction when the quasielectron is on top of a lattice site, such a limit of the lattice quasielectron does not exist in general. In particular, if the quasielectron is put anywhere else than on a lattice site, the lattice wavefunction diverges when the continuum limit is approached. The divergence can be removed by projecting the state on the lowest Landau level, but we find that the projected state does also not have the properties expected for anyonic quasielectrons. We hence conclude that the lattice quasielectron wavefunction does not solve the difficulty of finding trial states for anyonic quasielectrons in the continuum.
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