Advanced Electronic Structure Theories for Strongly Correlated Ground and Excited States
- Emory Univ., Atlanta, GA (United States); Emory University
The aim of this project was to create widely applicable, numerically robust, and systematically improvable multireference theories based on the Driven Similarity Renormalization Group (DSRG). The DSRG is a many-body formalism recently developed in our lab that maps a complex problem involving strongly and weakly interacting electrons to a simpler one in which a few electrons interact strongly via "renormalized" interactions. During this project, we focused our efforts on developing a multireference version of the DSRG (MR-DSRG) applicable to a wide range of problems in theoretical chemistry, including the computation of global ground and excited potential energy surfaces, spin-splittings in transition metal complexes and predicting the interaction of near-degenerate electronically excited states.
- Research Organization:
- Emory Univ., Atlanta, GA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Indian Energy Policy & Programs (IE)
- DOE Contract Number:
- SC0016004
- OSTI ID:
- 1974051
- Report Number(s):
- DOE-EMORY--16004
- Country of Publication:
- United States
- Language:
- English
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