Fault-tolerant quantum computation of molecular forces

The computation of observables beyond the ground state energy, such as dipole moments and molecular forces, is essential for many practical applications in drug design, including Molecular Dynamics. In this presentation, I will introduce a fault-tolerant quantum algorithm for calculating expectation values of molecular observables. Additionally, I will provide resource estimates in terms of the number of qubits and Toffoli gates required for the computation of nuclear forces in small molecules. In conclusion, I will put these initial resource estimates into perspective, discuss their practical implications for Molecular Dynamics on fault-tolerant quantum computers, and consider the steps needed to make Molecular Dynamics an applicable task on future fault-tolerant quantum computers.