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

Journal of Chemical Theory and Computation
Shannon E Houck, Nicholas J Mayhall

Abstract

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.

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Citations

May 18, 2020·The Journal of Chemical Physics·Daniel G A SmithC David Sherrill
Feb 11, 2021·The Journal of Physical Chemistry. a·Alan E Rask, Paul M Zimmerman
Apr 17, 2021·Journal of Chemical Theory and Computation·Oinam Romesh Meitei, Nicholas J Mayhall
Apr 29, 2020·Journal of Chemical Theory and Computation·Oinam Romesh MeiteiNicholas J Mayhall

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