Journal
PHYSICAL REVIEW A
Volume 90, Issue 6, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevA.90.062508
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Funding
- ERC-StG [277767-TDMET]
- VKR Center of Excellence
- QUSCOPE
- BMBF [Verbundprojekt FSP 302]
- Villum Fonden [00007335] Funding Source: researchfish
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We present a wave-function-based method to solve the time-dependent many-electron Schrodinger equation with special emphasis on strong-field ionization phenomena. The theory builds on the configuration-interaction (CI) approach supplemented by the generalized-active-space concept from quantum chemistry. The latter allows for a controllable reduction in the number of configurations in the CI expansion by imposing restrictions on the active orbital space. The method is similar to the recently formulated time-dependent restricted-active-space CI method [D. Hochstuhl and M. Bonitz, Phys. Rev. A 86, 053424 (2012)]. We present details of our implementation and address convergence properties with respect to the active spaces and the associated account of electron correlation in both ground-state and excitation scenarios. We apply the time-dependent generalized-active-space CI theory to strong-field ionization of polar diatomic molecules and illustrate how the method allows us to uncover a strong correlation-induced shift of the preferred direction of emission of photoelectrons.
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