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physics.chem-ph2022★ 1 cited
Projection-based Density Matrix Renormalization Group in Density Functional Theory Embedding
Pavel Beran, Katarzyna Pernal, Fabijan Pavosevic +1
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capt…
cond-mat.str-el2022
Efficient adiabatic connection approach for strongly correlated systems. Application to singlet-triplet gaps of biradicals
Daria Drwal, Pavel Beran, Michał Hapka +4
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalizati…