A hybrid VQE-MC-PDFT framework with self-consistent orbital optimization achieves chemical accuracy on C2 and benzene benchmarks and produces a bound potential energy curve for the challenging Cr2 dimer despite hardware noise.
J., Head-Gordon, M
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Multiconfiguration Pair-Density Functional Theory Calculations of Low-lying States of Complex Chemical Systems with Quantum Computers
A hybrid VQE-MC-PDFT framework with self-consistent orbital optimization achieves chemical accuracy on C2 and benzene benchmarks and produces a bound potential energy curve for the challenging Cr2 dimer despite hardware noise.