Quantum circuit and mapping algorithms for wavepacket dynamics: case study of anharmonic hydrogen bonds in protonated and hydroxide water clusters

TL;DR

This paper introduces two quantum algorithms for simulating wavepacket nuclear dynamics, demonstrating their effectiveness on small quantum computers and achieving results close to classical calculations.

Contribution

It presents a novel mapping between molecular Hamiltonians and qubit control parameters, and a general quantum circuit decomposition method for wavepacket dynamics simulation.

Findings

Quantum algorithms accurately simulate wavepacket dynamics.

Results agree with classical vibrational frequencies within a few tenths of a wavenumber.

Algorithms are implemented on IBM quantum simulators for 3-7 qubits.

Abstract

The accurate computational study of wavepacket nuclear dynamics is considered to be a classically intractable problem, particularly with increasing dimensions. Here we present two algorithms that, in conjunction with other methods developed by us, will form the basis for performing quantum nuclear dynamics in arbitrary dimensions. For one algorithm, we present a direct map between the Born-Oppenheimer Hamiltonian describing the wavepacket time-evolution and the control parameters of a spin-lattice Hamiltonian that describes the dynamics of qubit states in an ion-trap quantum computer. This map is exact for three qubits, and when implemented, the dynamics of the spin states emulate those of the nuclear wavepacket. However, this map becomes approximate as the number of qubits grow. In a second algorithm we present a general quantum circuit decomposition formalism for such problems using a method called the Quantum Shannon Decomposition. This algorithm is more robust and is exact for any number of qubits, at the cost of increased circuit complexity. The resultant circuit is implemented on IBM's quantum simulator (QASM) for 3-7 qubits. In both cases the wavepacket dynamics is found to be in good agreement with the classical result and the corresponding vibrational frequencies obtained from the wavepacket density time-evolution, are in agreement to within a few tenths of a wavenumbers.