Theoretical prediction of magnetic exchange coupling constants from broken-symmetry coupled cluster calculations
Henry Schurkus, Dian-Teng Chen, Hai-Ping Cheng, Garnet Chan, John Stanton
Abstract
Exchange coupling constants (J) are fundamental to the understanding of spin spectra of magnetic systems. Here, we investigate the broken-symmetry (BS) approaches of Noodleman and Yamaguchi in conjunction with coupled cluster (CC) methods to obtain exchange couplings. J values calculated from CC in this fashion converge smoothly toward the full configuration interaction result with increasing level of CC excitation. We compare this BS-CC scheme to the complementary equation-of-motion CC approach on a selection of bridged molecular cases and give results from a few other methodologies for context.
Topics & Concepts
Cluster (spacecraft)Coupling (piping)Coupling constantCoupled clusterPhysicsInductive couplingSpectral lineStatistical physicsChemistrySpin (aerodynamics)Exchange interactionSelection (genetic algorithm)Magnetic fieldMolecular physicsScheme (mathematics)Atomic physicsConjunction (astronomy)Condensed matter physicsConstant (computer programming)Magnetic momentMaterials scienceCluster expansionFerromagnetismMagnetism in coordination complexesPhysics of Superconductivity and MagnetismAdvanced Chemical Physics Studies