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physics.chem-ph2021
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…
physics.chem-ph2021★ 1 cited
SC1MC-2022: A database of transition metal complexes for training ML models to predict one-site entropies and mutual information
Pavlo Golub, Pavel Beran, Andrej Antalik +1
We introduce a new version of the database SC1MC (SC1MC-2022), obtained by extension of the recent SC1MC-2020, which includes artificial mono transition metal complexes. The databa…