Resource efficient method for representation and measurement of constrained electronic structure states with a quantum computer

Abstract: We present a novel method for improving the quantum simulation of the ground state energy of molecules. We perform a pre-processing step classically, which reduces the dimensionality of the problem by generating a custom mapping which excludes states which violate problem constraints. Subsequently, a specialized measurement scheme is used to extract the expectation value of the problem Hamiltonian through this mapping. We demonstrate that this method reduces the amount of quantum resources needed to run a Variational Quantum Eigensolver (VQE) algorithm without making any approximations to the physics of the quantum chemistry problem.