Spin decontamination for magnetic dipolar coupling calculations: Application to high-spin molecules and solid-state spin qubits
Timur Biktagirov, Wolf Gero Schmidt, Uwe Gerstmann
Abstract
The paper introduces an approach for calculating electron-electron magnetic dipolar coupling from ab initio electronic structure. This method would allow calculation of the zero-field splitting of high-spin states in solids and molecules.
Topics & Concepts
Magnetic dipole–dipole interactionCoupling (piping)Condensed matter physicsAb initioPhysicsQubitSpin (aerodynamics)DipoleSpin engineeringMagnetismMoleculeAb initio quantum chemistry methodsAtomic physicsMagnetic momentMolecular physicsInductive couplingResidual dipolar couplingQuantum mechanicsFerromagnetismMagnetic dipoleMagnetic fieldQuantum computerElectronic structurePulsed EPRMagnetic susceptibilityChemistryMaterials scienceQuantumSpin polarizationQuantum dotNuclear magnetic resonanceDiamond and Carbon-based Materials ResearchQuantum and electron transport phenomenaRare-earth and actinide compounds