Continuum Electronic States: The Tiresia Code

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 s...

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Detalles Bibliográficos
Autores principales: Decleva, Piero, Stener, Mauro, Toffoli, Daniele
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8951385/
https://www.ncbi.nlm.nih.gov/pubmed/35335385
http://dx.doi.org/10.3390/molecules27062026
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author Decleva, Piero
Stener, Mauro
Toffoli, Daniele
author_facet Decleva, Piero
Stener, Mauro
Toffoli, Daniele
author_sort Decleva, Piero
collection PubMed
description 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.
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spelling pubmed-89513852022-03-26 Continuum Electronic States: The Tiresia Code Decleva, Piero Stener, Mauro Toffoli, Daniele Molecules Article 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. MDPI 2022-03-21 /pmc/articles/PMC8951385/ /pubmed/35335385 http://dx.doi.org/10.3390/molecules27062026 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Decleva, Piero
Stener, Mauro
Toffoli, Daniele
Continuum Electronic States: The Tiresia Code
title Continuum Electronic States: The Tiresia Code
title_full Continuum Electronic States: The Tiresia Code
title_fullStr Continuum Electronic States: The Tiresia Code
title_full_unstemmed Continuum Electronic States: The Tiresia Code
title_short Continuum Electronic States: The Tiresia Code
title_sort continuum electronic states: the tiresia code
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8951385/
https://www.ncbi.nlm.nih.gov/pubmed/35335385
http://dx.doi.org/10.3390/molecules27062026
work_keys_str_mv AT declevapiero continuumelectronicstatesthetiresiacode
AT stenermauro continuumelectronicstatesthetiresiacode
AT toffolidaniele continuumelectronicstatesthetiresiacode

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