Optimizing Quantum Chemistry Simulations with a Hybrid Quantization Scheme (2507.04253v1)

Abstract: Unlike classical algorithms, where second quantization is ubiquitous, the nature of quantum computers enables both the first- and second-quantized representations to be on somewhat equal footing. While quantum algorithms of both quantizations provide advantages over classical algorithms for ground state calculation and time-evolution, they face distinct limitations and inefficiencies in addressing real-world molecular and material simulation problems. As an example, the first-quantized representation is unsuitable for calculating electron non-conserving properties, such as dynamic correlations. Conversely, the ground-state molecular orbital wavefunction efficiently prepared in the second quantization may benefit from efficient first-quantized measurement circuits. In light of this, we propose a hybrid quantization scheme for electronic simulations that employs a conversion circuit to switch efficiently between the two quantizations, achieving a gate cost of $\mathcal{O}(N\log N \log M)$ and requiring $\mathcal{O}(N \log M)$ qubits for a system of $N$ electrons and $M$ orbitals. This way, plane-wave Hamiltonian simulations can be done efficiently in the first-quantization before converting to the second quantization to apply electron non-conserving operations. Similarly, second-quantized Hamiltonian simulation algorithms can take advantage of efficient measurement circuits originally designed for the first-quantized representation. We discuss applications of this hybrid quantization scheme to bring polynomial circuit improvements in the characterization of ground-state and excited-state properties, and in performing ab-initio molecular dynamics (AIMD) calculations.