Initial State Preparation for Quantum Chemistry on Quantum Computers

• Published in: PRX quantum 2024-12, Vol.5 (4), p.040339
• Main Authors: Stepan Fomichev, Kasra Hejazi, Modjtaba Shokrian Zini, Matthew Kiser, Joana Fraxanet, Pablo Antonio Moreno Casares, Alain Delgado, Joonsuk Huh, Arne-Christian Voigt, Jonathan E. Mueller, Juan Miguel Arrazola
• Format: Article
• Language: English
• ISSN: 2691-3399
• DOI: 10.1103/PRXQuantum.5.040339

Quantum algorithms for ground-state energy estimation of chemical systems require a high-quality initial state. However, initial state preparation is commonly either neglected entirely, or assumed to be solved by a simple product state like Hartree-Fock. Even if a nontrivial state is prepared, strong correlations render ground-state overlap inadequate for quality assessment. In this work, we address the initial state preparation problem with an end-to-end algorithm that prepares and quantifies the quality of initial states, accomplishing the latter with a new metric—the energy distribution. To be able to prepare more complicated initial states, we introduce an implementation technique for states in the form of a sum of Slater determinants that exhibits significantly better scaling than all prior approaches. We also propose low-precision quantum phase estimation (QPE) for further state quality refinement. The complete algorithm is capable of generating high-quality states for energy estimation, and is shown in select cases to lower the overall estimation cost by several orders of magnitude when compared with the best single product state ansatz. More broadly, the energy distribution picture suggests that the goal of QPE should be reinterpreted as generating improvements compared to the energy of the initial state and other classical estimates: such an improvement can still be achieved even if QPE does not project directly onto the ground state. Finally, we show how the energy distribution can help in identifying potential quantum advantage.