Details
| Original language | English |
|---|---|
| Article number | e1696 |
| Journal | Wiley Interdisciplinary Reviews: Computational Molecular Science |
| Volume | 14 |
| Issue number | 1 |
| Early online date | 27 Nov 2023 |
| Publication status | Published - 16 Jan 2024 |
| Externally published | Yes |
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.
Keywords
- ab initio dynamics, electron dynamics, laser excitation, software development, visualization
ASJC Scopus subject areas
- Mathematics(all)
- Computational Mathematics
- Materials Science(all)
- Materials Chemistry
- Biochemistry, Genetics and Molecular Biology(all)
- Biochemistry
- Computer Science(all)
- Computer Science Applications
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 14, No. 1, e1696, 16.01.2024.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Jellyfish: A modular code for wave function‐based electron dynamics simulations and visualizations on traditional and quantum compute architectures
AU - Langkabel, Fabian
AU - Krause, Pascal
AU - Bande, Annika
N1 - FUNDING INFORMATION The authors are grateful for financial support from the Volkswagen Foundation through the Freigeist Fellowship no. 89525.
PY - 2024/1/16
Y1 - 2024/1/16
N2 - 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.
AB - 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.
KW - ab initio dynamics
KW - electron dynamics
KW - laser excitation
KW - software development
KW - visualization
UR - http://www.scopus.com/inward/record.url?scp=85178320435&partnerID=8YFLogxK
U2 - 10.1002/wcms.1696
DO - 10.1002/wcms.1696
M3 - Article
VL - 14
JO - Wiley Interdisciplinary Reviews: Computational Molecular Science
JF - Wiley Interdisciplinary Reviews: Computational Molecular Science
SN - 1759-0876
IS - 1
M1 - e1696
ER -