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

Understand

Accurate simulations of vibrational molecular spectra are expensive on conventional computers.

• Compared to the electronic structure problem, the vibrational structure problem with quantum computers is less investigated.
• In this work we accurately estimate quantum resources, such as number of logical qubits and quantum gates, required for vibrational structure calculations on a programmable quantum computer.
• Our approach is based on quantum phase estimation and focuses on fault-tolerant quantum devices.