In RT1, we develop accurate, scalable electronic-structure models.
Electronic structure is at the core of the Centre activities. Novel method developments will directly impact the research of the other five RTs and the scientific community as a whole.
We develop fast, robust and accurate methods within three classes of electronic-structure methods
- many-body methods: accurate but expensive
- density-functional theory (DFT): affordable but less reliable
- semi-empirical methods: inexpensive but highly parameterized
with emphasis on aspects relevant for complex systems and matter–field interactions. The work in this RT aims to treat systems containing thousands of atoms, and involves developments for several software packages including DALTON, MOLCAS, DIRAC, OPENRSP, LONDON, MRCHEM and RESPECT.
In RT1, we plan to:
- extend the open-shell functionality of LONDON to equation-of-motion coupled-cluster and to multiconfiguration self-consistent-field theories (RT4)
- develop a multi-reference coupled-cluster formulation using the bivariational principle (BIVAQUM)
- export coupled-cluster theory to periodic systems to enable high-accuracy studies of condensed-phase systems (RCN-RP)
- extend the multi-wavelet methods to periodic systems and to describe relativitsitc effects