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Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation
Enzo Monino, Daria Drwal, Pavel Beran +3
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy…
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…
Density matrix renormalization group with dynamical correlation via adiabatic connection
Pavel Beran, Mikuláš Matoušek, Michał Hapka +2
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlate…