Photoionization Models for High-density Gas

Relativistically broadened and redshifted 6.4–6.9 keV iron K lines are observed from many accretion powered objects, including X-ray binaries and active galactic nuclei. The existence of gas close to the central engine implies large radiation intensities and correspondingly large gas densities if the gas is to remain partially ionized. Simple estimates indicate that high gas densities are needed to allow for the survival of iron against ionization. These are high enough that rates for many atomic processes are affected by mechanisms related to interactions with nearby ions and electrons. Radiation intensities are high enough that stimulated processes can be important. Most models currently in use for interpreting relativistic lines use atomic rate coefficients designed for use at low densities and neglect stimulated processes. In our work so far we have presented atomic structure calculations with the goal of providing physically appropriate models at densities consistent with line-emitting gas near compact objects. In this paper we apply these rates to photoionization calculations, and produce ionization balance curves and X-ray emissivities and opacities that are appropriate for high densities and high radiation intensities. The final step in our program will be presented in a subsequent paper in which model atmosphere calculations will incorporate these rates into synthetic spectra

Plasma-environment effects on K lines of astrophysical interest. III. IPs, K thresholds, radiative rates, and Auger widths in Fe IX – Fe XVI

Aims. In the context of black-hole accretion disks, we aim to compute the plasma-environment effects on the atomic parameters used to model the decay of K-vacancy states in moderately charged iron ions, namely Fe IX – Fe XVI. Methods. We used the fully relativistic multiconfiguration Dirac–Fock method approximating the plasma electron–nucleus and electron–electron screenings with a time-averaged Debye–Hückel potential. Results. We report modified ionization potentials, K-threshold energies, wavelengths, radiative emission rates, and Auger widths for plasmas characterized by electron temperatures and densities in the ranges 10⁵−10⁷ K and 10¹⁸−10²² cm⁻³. Conclusions. This study confirms that the high-resolution X-ray spectrometers onboard the future XRISM and Athena space missions will be capable of detecting the lowering of the K edges of these ions due to the extreme plasma conditions occurring in accretion disks around compact objects

The Problem of the High Iron Abundance in Accretion Disks around Black Holes

In most accreting black-hole systems the copious X-rays commonly observed from the inner-most regions are accompanied by a reflection spectrum. The latter is the signature of energetic photons reprocessed by the optically thick material of an accretion disk. Given their abundance and fluorescence yield, the iron K-shell lines are the most prominent features in the X-ray reflected spectrum. Their line profiles can be grossly broadened and skewed by Doppler effects and gravitational redshift. Consequently, modeling the reflection spectrum provides one of the best methods to measure, among other physical quantities, the black-hole spin. At present the accuracy of the spin estimates is called into question because the data fits require very high iron abundances: typically several times the solar value. No plausible physical explanation has been concurrently proffered for these black-hole systems to be so iron rich. The most likely explanation for the supersolar iron abundances is model shortfall at very high densities (>10^(18) cm^(–3)) due to atomic data shortcomings in this regime. We review the current observational evidence for the iron supersolar abundance in many black-hole systems, and show the effects of high density in state-of-the-art reflection models. We also briefly discuss our current efforts to produce new atomic data for high-density plasmas, which are required to refine the photoionization models

Opacities of Singly and Doubly Ionised Neodymium and Uranium for Kilonova Emission Modeling

Even though the electromagnetic counterpart AT2017gfo to the binary neutron star merger GW170817 is powered by the radioactive decay of r-process nuclei, only few tentative identifications of light r-process elements have been made so far. One of the major limitations for the identification of heavy nuclei is incomplete or missing atomic data. While substantial progress has been made on lanthanide atomic data over the last few years, for actinides there has been less emphasis, with the first complete set of opacity data only recently published. We perform atomic structure calculations of neodymium $(Z=60)$ as well as the corresponding actinide uranium $(Z=92)$. Using two different codes (FAC and HFR) for the calculation of the atomic data, we investigate the accuracy of the calculated data (energy levels and electric dipole transitions) and their effect on kilonova opacities. For the FAC calculations, we optimise the local central potential and the number of included configurations and use a dedicated calibration technique to improve the agreement between theoretical and available experimental atomic energy levels (AELs). For ions with vast amounts of experimental data available, the presented opacities agree quite well with previous estimations. On the other hand, the optimisation and calibration method cannot be used for ions with only few available AELs. For these cases, where no experimental nor benchmarked calculations are available, a large spread in the opacities estimated from the atomic data obtained with the various atomic structure codes is observed.We find that the opacity of uranium is almost double the neodymium opacity.Comment: 20 pages, 13 figures. Accepted by MNRA

Plasma environment effects on K lines of astrophysical interest. I. Atomic structure, radiative rates, and Auger widths of oxygen ions

Aims. In the context of black-hole accretion disks, the main goal of the present study is to estimate the plasma environment effects on the atomic structure and radiative parameters associated with the K-vacancy states in ions of the oxygen isonuclear sequence. Methods. We used a time-averaged Debye–Hückel potential for both the electron–nucleus and the electron–electron interactions implemented in the fully relativistic multiconfiguration Dirac–Fock (MCDF) method. Results. Modified ionization potentials, K thresholds, Auger widths, and radiative transition wavelengths and rates are reported for O I–O VII in plasma environments with electron temperature and density ranges 10^5−10^7 K and 10^(18)−10^(22) cm^(−3)

The Chronus Quantum software package

The Chronus Quantum (ChronusQ) software package is an open source (under the GNU General Public License v2) software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory. Special emphasis is placed on the consistent treatment of time dependence and spin in the electronic wave function, as well as the inclusion of relativistic effects in said treatments. In addition, ChronusQ provides support for the inclusion of uniform finite magnetic fields as external perturbations through the use of gauge-including atomic orbitals. ChronusQ is a parallel electronic structure code written in modern C++ which utilizes both message passing implementation and shared memory (OpenMP) parallelism. In addition to the examination of the current state of code base itself, a discussion regarding ongoing developments and developer contributions will also be provided. This article is categorized under: Software > Quantum Chemistry Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory