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Download fileAssessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model To Improve Density Functional Calculations
journal contribution
posted on 2019-12-03, 12:38 authored by Xianghai Sheng, Lee M. Thompson, Hrant P. HratchianThis work evaluates the quality of exchange coupling
constant and
spin crossover gap calculations using density functional theory corrected
by the approximate projection model. Results show that improvements
using the approximate projection model range from modest to significant.
This study demonstrates that, at least for the class of systems examined
here, spin projection generally improves the quality of density functional
theory calculations of J-coupling constants and spin
crossover gaps. Furthermore, it is shown that spin projection can
be important for both geometry optimization and energy evaluations.
The approximate projection model provides an affordable and practical
approach for effectively correcting spin-contamination errors in such
calculations.