Almost optimal measurement scheduling of molecular Hamiltonian via finite projective plane

Abstract

We propose an efficient and almost optimal scheme for measuring molecular Hamiltonians in quantum chemistry on quantum computers, which requires 2N^{2} distinct measurements in the leading order with N being the number of molecular orbitals. It achieves the state-of-the-art by improving a previous proposal by Bonet-Monroig et al. [Phys. Rev. X 10, 031064 (2020)10.1103/PhysRevX.10.031064], which exhibits 10/3N^{2} scaling in the leading order. We develop a method based on a finite projective plane to construct sets of simultaneously measurable operators contained in molecular Hamiltonians. Each measurement only requires a depth-O(N) circuit consisting of O(N^{2}) one- and two-qubit gates under the Jordan-Wigner and parity mapping, assuming the linear connectivity of qubits on quantum hardwares. We perform numerical simulation of our method for molecular Hamiltonians of hydrogen chains. We count the number of sets of simultaneously measurable operators generated by our method and estimate the number of measurement shots required to achieve the small standard deviation of the energy expectation value for precise quantum chemistry calculations. Because evaluating expectation values of molecular Hamiltonians is one of the major bottlenecks in the applications of quantum devices to quantum chemistry, our finding is expected to accelerate such applications.