Continuum Electronic States: The Tiresia Code
Piero Decleva, Mauro Stener, Daniele Toffoli
Abstract
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.
Topics & Concepts
Time-dependent density functional theoryPhotoionizationFormalism (music)Code (set theory)PhotonLinear combination of atomic orbitalsPhysicsStatistical physicsDensity functional theoryComputer scienceIonizationQuantum mechanicsBasis setSet (abstract data type)MusicalVisual artsIonProgramming languageArtLaser-Matter Interactions and ApplicationsSpectroscopy and Quantum Chemical StudiesAdvanced Chemical Physics Studies