Continuum Electronic States: The Tiresia Code

Piero Decleva; Mauro Stener; Daniele Toffoli

doi:10.3390/molecules27062026

Continuum Electronic States: The Tiresia Code

Molecules. 2022 Mar 21;27(6):2026. doi: 10.3390/molecules27062026.

Authors

Piero Decleva^{1

2}, Mauro Stener^{1

2}, Daniele Toffoli²

Affiliations

¹ Istituto Officina dei Materiali IOM-CNR and Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34121 Trieste, Italy.
² Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, I-34121 Trieste, Italy.

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.

Keywords: electronic continuum states; molecular photoionization; theoretical chemistry.

Publication types

Multicenter Study

MeSH terms

Density Functional Theory
Electronics*