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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★ 23 cited
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…