activity
20172026
most citedCan Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

80 citations · 104 across the 13 of their papers we have counts for

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Showing 2018Show all

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physics.chem-ph2018

Density Matrix Renormalization Group Pair-Density Functional Theory (DMRG-PDFT): Singlet-Triplet Gaps in Polyacenes and Polyacetylenes

Prachi Sharma, Varinia Bernales, Stefan Knecht +2

The density matrix renormalization group (DMRG) is a powerful method to treat static correlation. Here we present an inexpensive way to add additional dynamic correlation energy to…