For quantum computing applications, the electronic Hamiltonian for the electronic structure problem needs to be unitarily transformed into a qubit form. We found that mean-field procedures on the original electronic Hamiltonian and on its transformed qubit counterpart can give different results. We establish conditions of when fermionic and qubit mean fields provide the same or different energies. In cases when the fermionic mean-field (Hartree–Fock) approach provides an accurate description (electronic correlation effects are small), the choice of molecular orbitals for the electron Hamiltonian representation becomes the determining factor in whether the qubit mean-field energy will be equal to or higher than that of the fermionic counterpart. In strongly correlated cases, the qubit mean-field approach has a higher chance to undergo symmetry breaking and lower its energy below the fermionic counterpart.
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7 December 2018
Research Article|
December 06 2018
Relation between fermionic and qubit mean fields in the electronic structure problem
Ilya G. Ryabinkin
;
Ilya G. Ryabinkin
1
Department of Physical and Environmental Sciences, University of Toronto Scarborough
, Toronto, Ontario M1C 1A4, Canada
and Chemical Physics Theory Group, Department of Chemistry, University of Toronto
, Toronto, Ontario M5S 3H6, Canada
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Scott N. Genin;
Scott N. Genin
2
OTI Lumionics, Inc.
, 100 College St. #351, Toronto, Ontario M5G 1L5, Canada
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Artur F. Izmaylov
Artur F. Izmaylov
1
Department of Physical and Environmental Sciences, University of Toronto Scarborough
, Toronto, Ontario M1C 1A4, Canada
and Chemical Physics Theory Group, Department of Chemistry, University of Toronto
, Toronto, Ontario M5S 3H6, Canada
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J. Chem. Phys. 149, 214105 (2018)
Article history
Received:
September 07 2018
Accepted:
November 19 2018
Citation
Ilya G. Ryabinkin, Scott N. Genin, Artur F. Izmaylov; Relation between fermionic and qubit mean fields in the electronic structure problem. J. Chem. Phys. 7 December 2018; 149 (21): 214105. https://doi.org/10.1063/1.5055357
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