software | ab-initio light-matter group

Various software libraries to treat electronic structure problems and strong light-matter interactions are developed in the Flick Group. We list a selection below.

PhotonPilot

PhotonPilot is an open-source Python package developed by Mark Kamper Svendsen for computing quantum light–matter interactions in general electromagnetic environments from first principles, enabling ab initio calculations of photon-mediated interactions and quantum optical properties in complex photonic geometries (Svendsen et al., 2024).

QED-CCSD

QED-CCSD is an implementation of coupled-cluster singles and doubles for quantum electrodynamical Hamiltonians by Fabijan Pavošević (now Algorithmiq), enabling highly accurate treatment of strongly coupled light-matter systems. The code is available in the Supporting Information of (Pavošević et al., 2022).

Octopus

Octopus is an open-source real-space code for time-dependent density-functional theory (TDDFT) and quantum electrodynamical density-functional theory (QEDFT). Our group actively contributes to its development, in particular the implementation of QEDFT for coupled electron-photon systems (Tancogne-Dejean et al., 2020).

References

2024

Ab Initio Calculations of Quantum Light–Matter Interactions in General Electromagnetic Environments

Mark Kamper Svendsen, Kristian Sommer Thygesen, Angel Rubio, and Johannes Flick

Journal of Chemical Theory and Computation, May 2024

PMID: 38189259

DOI arXiv

2022

Cavity-Modulated Proton Transfer Reactions

Fabijan Pavošević, Sharon Hammes-Schiffer, Angel Rubio, and Johannes Flick

Journal of the American Chemical Society, Mar 2022

PMID: 35271261

DOI arXiv

2020

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

Nicolas Tancogne-Dejean, Micael J. T. Oliveira, Xavier Andrade, Heiko Appel, Carlos H. Borca, Guillaume Le Breton, Florian Buchholz, Alberto Castro, Stefano Corni, Alfredo A. Correa, Umberto De Giovannini, Alain Delgado, Florian G. Eich, Johannes Flick, Gabriel Gil, Adrián Gomez, Nicole Helbig, Hannes Hübener, René Jestädt, Joaquim Jornet-Somoza, Ask H. Larsen, Irina V. Lebedeva, Martin Lüders, Miguel A. L. Marques, Sebastian T. Ohlmann, Silvio Pipolo, Markus Rampp, Carlo A. Rozzi, David A. Strubbe, Shunsuke A. Sato, Christian Schäfer, Iris Theophilou, Alicia Welden, and Angel Rubio

The Journal of Chemical Physics, Mar 2020

Abs DOI arXiv

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).