Calculating molecular forces on Quantum computers

Abstract:

Quantum computers are expected to speed up many essential calculations in science and industry: from quantum chemistry to machine learning. Calculating energy derivatives is critical in many chemical applications of quantum computers. Many different molecular properties can be expressed as derivatives of the energy, e.g., dipole moments, hyperfine coupling, and molecular forces. In this talk, we will first give a general overview of the field of quantum computing and its main applications. After which, we will present quantum algorithms optimized for the computation of energy derivatives in NISQ and fault-tolerant quantum computers. We will explore the asymptotic scaling of some of these protocols and discuss their applicability to practical use cases.