Exploiting molecular point group symmetries for quantum simulation

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 a formalism to reduce the number of qubits required for simulating molecules using spatial symmetries, by finding qubit representations of irreducible symmetry sectors. We present our results for various molecules and elucidate a formal connection of this work with a previous technique that analyzed generic Z2 Pauli symmetries.