(657k) Quantum Computation for Simulating Vibrational Properties of Molecules

Many technologically pertinent chemical properties, including reaction rates and light absorption behavior, depend on a molecule’s vibrational and dynamical behavior. But in a large subset of molecules for which vibrations are relevant, accurate simulations are intractable on classical computers. Here, we discuss the use of quantum computers to achieve exponential computational speedups, highlighting approaches designed to make optimal algorithm choices based on an arbitrary quantum computer’s performance characteristics. Our numerical tests show that there is a rich relationship between the problem type and the optimal method for encoding a vibrational degree of freedom into the quantum computer. The approaches we present are relevant to running simulations on near-term quantum hardware.