Refining resource estimation for the quantum computation of vibrational molecular spectra through Trotter error analysis

• DOI: 10.48550/arxiv.2311.03719
• Publication Date: 2023-01-01
• Authors: Dimitar Trenev; Pauline J. Ollitr...; Stuart M. Harwood; Tanvi P. Gujarati; Sumathy Raman; Antonio Mezzacapo; Sarah Mostame
• Keywords: Hamiltonian (control theory)

Accurate simulations of vibrational molecular spectra are expensive on conventional computers. Compared to the electronic structure problem, problem with quantum computers is less investigated. In this work we accurately estimate resources, such as number qubits and gates, required for calculations a programmable computer. Our approach based phase estimation focuses fault-tolerant devices. addition asymptotic estimates generic chemical compounds, present more detailed analysis resources needed simulation Hamiltonian arising in calculation acetylene-like polyynes interest. Leveraging nested commutators, provide an in-depth quantitative trotter errors compared prior investigations. Ultimately, serves guide analyzing potential advantage within simulations.