Reducing qubit requirements for quantum simulation using molecular point group symmetries

TL;DR

This paper introduces a method leveraging molecular point group symmetries to reduce qubit requirements in quantum simulations, enhancing efficiency for early quantum computing applications.

Contribution

It develops a second quantization representation of spatial symmetries and transforms them into qubit operators, reducing qubit counts for molecular simulations.

Findings

Significant qubit reduction achieved for various molecules

Formal connection established with existing $Z_2$ symmetry techniques

Method improves resource efficiency in quantum simulations

Abstract

Simulating molecules is believed to be one of the early-stage applications for quantum computers. Current state-of-the-art quantum computers are limited in size and coherence, therefore optimizing resources to execute quantum algorithms is crucial. In this work, we develop the second quantization representation of the spatial-symmetries which are then transformed to their qubit operator representation. These qubit operator representations are used to reduce the number of qubits required for simulating molecules. We present our results for various molecules and elucidate a formal connection of this work with a previous technique that analyzed generic $Z_2$ Pauli symmetries.