A quantum algorithm for spin chemistry: a Bayesian exchange coupling parameter calculator with broken-symmetry wave functions.

ABSTRACT: The Heisenberg exchange coupling parameter J (H = -2J S _i · S _j ) characterises the isotropic magnetic interaction between unpaired electrons, and it is one of the most important spin Hamiltonian parameters of multi-spin open shell systems. The J value is related to the energy difference between high-spin and low-spin states, and thus computing the energies of individual spin states are necessary to obtain the J values from quantum chemical calculations. Here, we propose a quantum algorithm, B̲ayesian ex̲change coupling parameter calculator with b̲roken-symmetry wave functions (BxB), which is capable of computing the J value directly, without calculating the energies of individual spin

SUBMITTER: Sugisaki K 

PROVIDER: S-EPMC8179312 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature