Orbital optimization plus GPU parallelization reduces the cost of DMRG simulations of strongly correlated molecules, as demonstrated on Hubbard, N2, and Cr2 benchmarks.
Our result for Cr 2 starting with a natural orbital basis obtained from the cc-pVDZ atomic basis (see Ref
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Tensor network state methods and quantum information theory for strongly correlated molecular systems
Orbital optimization plus GPU parallelization reduces the cost of DMRG simulations of strongly correlated molecules, as demonstrated on Hubbard, N2, and Cr2 benchmarks.