Block-Invariant Symmetry Shift: Preprocessing Technique for Second-Quantized Hamiltonians to Improve Their...

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 T̂ such that the cost of implementing $$ is reduced compared to that of Ĥ, yet $$ acts on the subspaces of interest the same way as Ĥ does. BLISS performance is demonstrated for a 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.