Gate-count estimates for performing quantum chemistry on small quantum computers

Dave Wecker, Bela Bauer, Bryan K. Clark, Matthew B. Hastings, Matthias Troyer

Research output: Contribution to journalArticle


As quantum computing technology improves and quantum computers with a small but nontrivial number of N≥100 qubits appear feasible in the near future the question of possible applications of small quantum computers gains importance. One frequently mentioned application is Feynman's original proposal of simulating quantum systems and, in particular, the electronic structure of molecules and materials. In this paper, we analyze the computational requirements for one of the standard algorithms to perform quantum chemistry on a quantum computer. We focus on the quantum resources required to find the ground state of a molecule twice as large as what current classical computers can solve exactly. We find that while such a problem requires about a 10-fold increase in the number of qubits over current technology, the required increase in the number of gates that can be coherently executed is many orders of magnitude larger. This suggests that for quantum computation to become useful for quantum chemistry problems, drastic algorithmic improvements will be needed.

Original languageEnglish (US)
Article number022305
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Issue number2
StatePublished - Aug 6 2014

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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