University of Cambridge > Talks.cam > Theoretical Chemistry Informal Seminars > Recent developments in multireference quantum chemistry

Recent developments in multireference quantum chemistry

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The density matrix renormalization group (DMRG) algorithm has recently attracted significant attention as a robust quantum chemical approach to multi-reference electronic structure problems due to its capability to deal with large active space. As can be seen in our past studies, the DMRG approach is successful in dealing with static correlation in small metal compounds though it shows the true strength in quasi-one-dimensional molecular systems. Recent developments of the multi-reference methods in the conjunction with the DMRG algorithm, such as DMRG -CASSCF and DMRG -CT (canonical transformation theory) extend the applicability to realistic molecules.

This talk is part of the Theoretical Chemistry Informal Seminars series.

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