Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
2020
Over the last 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
towards 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, providing an unique framework allowing 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
framework. The present 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, like the new
theoretical framework of quantum electrodynamics density-functional formalism
(QEDFT) for the description of novel light-matter hybrid states. Those
advances, and other being released soon as part of the Octopus package, will
enable the scientific community to simulate and characterize spatial and
time-resolved spectroscopies, ultrafast phenomena in molecules and materials,
and new emergent states of matter (QED-materials).
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
35
References
1
Citations
NaN
KQI