Exploring Large Systems with Multicongurational Wave Functions

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Methods that equally well recover static and dynamical correlation effects pose a formidable challenge in modern quantum chemistry.
To address this problem it was suggested by Savin to combine a Complete Active Space Self-consistent Field method with (short-range) density functional theory (srDFT) using a range-separation method (CAS-srDFT).
We have lately benchmarked the (linear response) MC-srDFT method for electronic excitation energies, and in this talk, the performance of the new method for organic and inorganic complexes will be discussed. Next, the MC-srDFT method will be discussed in terms of its recent coupling to a polarizable embedding method (PE-MC-srDFT) that can handle large environments. The importance of a discrete description of the environment in proteins as well as the importance of considering solvent dynamics will be demonstrated in the framework of PE-MC-srDFT.

Finally the latest development will be outlined: A srDFT method with a long-range wave function based on the Density Matrix Renormalization Group (DMRG-srDFT). This method allows us to extend the size of the active space considerably, and this has already been used in a few pilot applications for d-block transition metals.
Periode25. aug. 2015
BegivenhedstitelOpen Shells. Open Questions
PlaceringMiddelfart, DanmarkVis på kort