Simulation of electronic structure Hamiltonians using quantum computers

James D. Whitfield, Jacob Biamonte, Alan Aspuru-Guzik

Research output: Contribution to journalArticle

136 Scopus citations

Abstract

Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient methods for the exact simulation of quantum systems on classical computers presents a limitation of current computational approaches. We report, in detail, how a set of pre-computed molecular integrals can be used to explicitly create a quantum circuit, i.e. a sequence of elementary quantum operations, that, when run on a quantum computer, obtains the energy of a molecular system with fixed nuclear geometry using the quantum phase estimation algorithm. We extend several known results related to this idea and discuss the adiabatic state preparation procedure for preparing the input states used in the algorithm. With current and near future quantum devices in mind, we provide a complete example using the hydrogen molecule of how a chemical Hamiltonian can be simulated using a quantum computer.

Original languageEnglish (US)
Pages (from-to)735-750
Number of pages16
JournalMolecular Physics
Volume109
Issue number5
DOIs
StatePublished - Mar 10 2011

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All Science Journal Classification (ASJC) codes

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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