Titre :

Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

Auteur(s) :

Tancogne-Dejean, Nicolas [Auteur]
Oliveira, Micael J. T. [Auteur]
Andrade, Xavier [Auteur]
Appel, Heiko [Auteur]
Borca, Carlos H. [Auteur]
Le Breton, Guillaume [Auteur]
Buchholz, Florian [Auteur]
Castro, Alberto [Auteur]
Corni, Stefano [Auteur]
Correa, Alfredo A. [Auteur]
De Giovannini, Umberto [Auteur]
Delgado, Alain [Auteur]
Eich, Florian G. [Auteur]
Flick, Johannes [Auteur]
Gil, Gabriel [Auteur]
Gomez, Adrian [Auteur]
Helbig, Nicole [Auteur]
Hubener, Hannes [Auteur]
Jestadt, Rene [Auteur]
Jornet-Somoza, Joaquim [Auteur]
Larsen, Ask H. [Auteur]
Lebedeva, Irina V. [Auteur]
Luders, Martin [Auteur]
Marques, Miguel A. L. [Auteur]
Ohlmann, Sebastian T. [Auteur]
Pipolo, Silvio [Auteur]
Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181
Rampp, Markus [Auteur]
Rozzi, Carlo Andrea [Auteur]
Strubbe, David A. [Auteur]
Sato, Shunsuke A. [Auteur]
Schafer, Christian [Auteur]
Theophilou, Iris [Auteur]
Welden, Alicia [Auteur]
Rubio, Angel [Auteur]

Titre de la revue :

Journal of Chemical Physics

Nom court de la revue :

J Chem Phys

Numéro :

152

Pagination :

124119

Date de publication :

2020-03-31

ISSN :

1089-7690

Discipline(s) HAL :

Chimie/Chimie théorique et/ou physique

Résumé en anglais : [en]

Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging ...
Lire la suite >Over the last few years, extraordinary advances in experimental and theoretical tools have allowed us to monitor and control matter at short time and atomic scales with a high degree of precision. An appealing and challenging route toward engineering materials with tailored properties is to find ways to design or selectively manipulate materials, especially at the quantum level. To this end, having a state-of-the-art ab initio computer simulation tool that enables a reliable and accurate simulation of light-induced changes in the physical and chemical properties of complex systems is of utmost importance. The first principles real-space-based Octopus project was born with that idea in mind, i.e., to provide a unique framework that allows us to describe non-equilibrium phenomena in molecular complexes, low dimensional materials, and extended systems by accounting for electronic, ionic, and photon quantum mechanical effects within a generalized time-dependent density functional theory. This article aims to present the new features that have been implemented over the last few years, including technical developments related to performance and massive parallelism. We also describe the major theoretical developments to address ultrafast light-driven processes, such as the new theoretical framework of quantum electrodynamics density-functional formalism for the description of novel light-matter hybrid states. Those advances, and others being released soon as part of the Octopus package, will allow the scientific community to simulate and characterize spatial and time-resolved spectroscopies, ultrafast phenomena in molecules and materials, and new emergent states of matter (quantum electrodynamical-materials).Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

CNRS
Centrale Lille
ENSCL
Univ. Artois
Université de Lille

Collections :

• Unité de Catalyse et Chimie du Solide (UCCS) - UMR 8181

Équipe(s) de recherche :

Modélisation et spectroscopies (MODSPEC)

Date de dépôt :

2022-03-02T07:13:10Z
2024-02-06T18:29:37Z