Reducing the molecular electronic Hamiltonian encoding costs on quantum computers by symmetry shifts

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Block-Invariant Symmetry Shift: Preprocessing technique for second-quantized Hamiltonians to improve their decompositions to Linear Combination of Unitaries


Ignacio Loaiza, Artur F. Izmaylov


Computational cost of energy estimation for molecular electronic Hamiltonians via Quantum Phase Estimation (QPE) grows with the difference between the largest and smallest eigenvalues of the Hamiltonian. In this work we propose a preprocessing procedure that reduces the norm of the Hamiltonian without changing its eigenspectrum for the target states of a particular symmetry. The new procedure, Block-Invariant Symmetry Shift (BLISS), builds an operator T such that the cost of implementing H-T is reduced compared to that of H, yet H-T acts on the subspaces of interest the same way as H does. BLISS performance is demonstrated for Linear Combination of Unitaries (LCU)-based QPE approaches on a set of small molecules. Using the number of electrons as the symmetry specifying the target set of states, BLISS provided a factor of 2 reduction of 1-norm for several LCU decompositions compared to their unshifted versions.

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