Continuum Electronic States: The Tiresia Code

作者：Piero Decleva, Mauro Stener, Daniele Toffoli · 发表于：Molecules · 年份：2022 · DOI：10.3390/molecules27062026 · 被引用次数：21 · 研究领域：Laser-Matter Interactions and Applications、Spectroscopy and Quantum Chemical Studies、Advanced Chemical Physics Studies

A multicenter (LCAO) B-spline basis is described in detail, and its capabilities concerning affording convergent solutions for electronic continuum states and wavepacket propagation are presented. It forms the core of the Tiresia code, which implements static-DFT and TDDFT hamiltonians, as well as single channel Dyson-DFT and Dyson-TDDFT descriptions to include correlation in the bound states. Together they afford accurate and computationally efficient descriptions of photoionization properties of complex systems, both in the single photon and strong field environments. A number of examples are provided.