New correlated numerical methods for attosecond molecular single and double ionization
This project resulted in the development of ASTRA, a new molecular ionization code capable of describing single and double ionization processes in polyatomic molecules with correlated electrons and time-dependent fields. Key achievements include: (i) the development of the PRISM hybrid-integral library enabling core-ionization and high-angular-momentum convergence; (ii) implementation of time-dependent Schrödinger equation solvers for pump–probe spectroscopies; (iii) validation against experimental and theoretical benchmarks for atoms and molecules; and (iv) extension to two-photon double ionization using the finite-pulse virtual-sequential model. These developments establish ASTRA as a versatile platform for attosecond molecular dynamics.
74 ATOMIC AND MOLECULAR PHYSICS↗