Posts Tagged ‘MCHF’
Time-dependent atomic photoionisation with a Multi-Configuration-Hartree-Fock close-coupling approach
This STSM concerned the collaboration between the COST nodes in Stockholm and Madrid to build a new program to solve the timedependent Schrodinger equation (TDSE) for arbitrary poly-electronic atoms under the action of pulsed fields.
The program under construction extends a Multi-Conguration-Hartree-Fock (MCHF) atomic-structure package to include the coupling to an ionized electron. It is based on close-coupling ionization states built from MCHF parent-ion states coupled to radial B-splines. Prior to the STSM, the package could already reproduce photoionization cross sections for arbitrary atoms with both the initial bound state and the final continuum states described
at the MCHF level as detailed in a recent publication [Carette, Dahlstrom, Argenti
and Lindroth 2013 Phys. Rev. A 87 023420].
As a result of the STSM:
- The inclusion of the K-matrix package for the calculation of multichannelsingle-ionisation scattering states to resolve energetically and angularly the partial photoelectron spectra encoded in the electronic wave packetsobtained from simulations of pump-probe experiments on atoms was started. A similar integration technique was already successfully demonstrated in 2010 [Argenti et al. 2013, Phys. Rev. A 87 053405].
- The user friendly setup of the package was tested
- The benchmarking of neon- and argon photoionization, and especially the issue of how to obtain a correct energy position of the so-called Cooper minima in argon was discussed.