Hartree-Fock-Bogoliubov theory for number-parity--violating fermionic Hamiltonians

Abstract

It is usually asserted that physical Hamiltonians for fermions must contain an even number of fermion operators. This is indeed true in electronic structure theory. However, when the Jordan-Wigner transformation is used to map physical spin Hamiltonians to Hamiltonians of spinless fermions, terms which contain an odd number of fermion operators may appear. The resulting fermionic Hamiltonian thus does not have number parity symmetry, and requires wave functions which do not have this symmetry either. In this work, we discuss the extension of standard Hartree-Fock-Bogoliubov (HFB) theory to the number-parity--nonconserving case. These ideas had appeared in the literature before, but, perhaps for lack of practical applications, had to the best of our knowledge never been employed. We here present a useful application for this more general HFB theory based on coherent states of the SO(2$M$ + 1) Lie group, where $M$ is the number of orbitals. We also show how using these unusual mean-field states can provide significant improvements when studying the Jordan-Wigner transformation of chemically relevant spin Hamiltonians.