Key research themes
1. How can computational frameworks enhance the accuracy and scalability of electronic structure calculations for atomic and molecular systems?
This theme investigates the development and implementation of advanced computational methods and software frameworks to improve the accuracy, scalability, and efficiency of electronic structure calculations. It addresses challenges in handling large molecular systems, excited states, and high-level correlated methods, which are critical for predicting molecular properties and spectroscopic features accurately.
2. How can databases and e-infrastructures facilitate the curation, access, and citation of atomic and molecular data across astrophysical and laboratory applications?
This theme focuses on the design, organization, and interoperability of atomic and molecular databases such as VAMDC, Gaia-ESO Survey data, and specialized databases at Paris Observatory. It highlights standards for data representation, data quality assessment, and the implementation of query and citation infrastructures to ensure traceability, reproducibility, and broad accessibility of crucial atomic and molecular data.
3. What methodologies and frameworks enable rigorous uncertainty quantification and benchmarking in theoretical atomic and molecular data for plasma and astrophysical modeling?
This theme explores the approaches for estimating and propagating uncertainties inherent in quantum mechanical calculations of atomic and molecular structure and collisional data. It stresses the importance of uncertainty evaluation as an integral component of theoretical computations to support reliable plasma diagnostic models and spectral analysis.