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The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation

Vincent Graves1,2, Christoph Sünderhauf2, Nick S Blunt2

  • 1National Quantum Computing Centre, Rutherford Appleton Laboratory, Harwell Campus, Didcot, Oxfordshire OX11 0QX, U.K.

ACS Physical Chemistry Au
|September 29, 2025
PubMed

Keywords:
Hartree−Fock methodclassical and quantum computationelectron correlationelectronic structurehydrogen moleculequantum phase estimationqubitizationtrotterization

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