A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.
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The 2-local stoquastic Hamiltonian problem on 2D square qubit lattices is StoqMA-complete.
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Fast Evaluation of Unbiased Atomic Forces in ab initio Variational Monte Carlo via the Lagrangian Technique
A single coupled-perturbed Kohn-Sham calculation replaces 6N DFT runs to obtain unbiased VMC forces that are more consistent with the potential energy surface and closer to CCSD(T) reference values than bare VMC forces.
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The Complexity of Local Stoquastic Hamiltonians on 2D Lattices
The 2-local stoquastic Hamiltonian problem on 2D square qubit lattices is StoqMA-complete.