Jellyfish: A modular code for wave function‐based electron dynamics simulations and visualizations on traditional and quantum compute architectures

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

Autoren

  • Fabian Langkabel
  • Pascal Krause
  • Annika Bande

Externe Organisationen

  • Helmholtz-Zentrum Berlin für Materialien und Energie GmbH
  • Freie Universität Berlin (FU Berlin)
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Aufsatznummere1696
FachzeitschriftWiley Interdisciplinary Reviews: Computational Molecular Science
Jahrgang14
Ausgabenummer1
Frühes Online-Datum27 Nov. 2023
PublikationsstatusVeröffentlicht - 16 Jan. 2024
Extern publiziertJa

Abstract

Ultrafast electron dynamics have made rapid progress in the last few years. With Jellyfish, we now introduce a program suite that enables to perform the entire workflow of an electron-dynamics simulation. The modular program architecture offers a flexible combination of different propagators, Hamiltonians, basis sets, and more. Jellyfish can be operated by a graphical user interface, which makes it easy to get started for nonspecialist users and gives experienced users a clear overview of the entire functionality. The temporal evolution of a wave function can currently be executed in the time-dependent configuration interaction method (TDCI) formalism, however, a plugin system facilitates the expansion to other methods and tools without requiring in-depth knowledge of the program. Currently developed plugins allow to include results from conventional electronic structure calculations as well as the usage and extension of quantum-compute algorithms for electron dynamics. We present the capabilities of Jellyfish on three examples to showcase the simulation and analysis of light-driven correlated electron dynamics. The implemented visualization of various densities enables an efficient and detailed analysis for the long-standing quest of the electron–hole pair formation. This article is categorized under: Theoretical and Physical Chemistry > Spectroscopy Software > Simulation Methods.

ASJC Scopus Sachgebiete

Zitieren

Jellyfish: A modular code for wave function‐based electron dynamics simulations and visualizations on traditional and quantum compute architectures. / Langkabel, Fabian; Krause, Pascal; Bande, Annika.
in: Wiley Interdisciplinary Reviews: Computational Molecular Science, Jahrgang 14, Nr. 1, e1696, 16.01.2024.

Publikation: Beitrag in FachzeitschriftArtikelForschungPeer-Review

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