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A Combined Spin-Flip and IP/EA Approach for Handling Spin and Spatial Degeneracies: Application to Double Exchange Systems

submitted on 11.12.2018, 02:49 and posted on 11.12.2018, 14:05 by Shannon Houck, Nicholas Mayhall
Many multiconfigurational systems, such as single-molecule magnets, are difficult to study using traditional computational methods due to the simultaneous existence of both spin and spatial degeneracies. In this work, a new approach termed n-spin-flip Ionization Potential/Electron Affinity (nSF-IP or nSF-EA) is introduced which combines the spin-flip method of Anna Krylov with particle-number changing IP/EA methods. We demonstrate the efficacy of the approach by applying it to the strongly-correlated N2+ as well as several double exchange systems. We also demonstrate that when these systems are well-described by a double exchange model Hamiltonian, only 1SF-IP/EA is required to extract the double exchange parameters and accurately predict energies for the low-spin states. This significantly reduces the computational effort for studying such systems. The effects of including additional excitations (using a RAS-nSF-IP/EA scheme) are also examined, with particular emphasis on hole and particle excitations.


Ab initio design of quantum molecular magnets for information applications

Basic Energy Sciences

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Virginia Tech


United States

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