The Electronic Determinants of Spin Crossover Described by Density Functional Theory

2019 ◽  
pp. 1-33
Author(s):  
Kasper Planeta Kepp
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Spin Crossover ◽  
Functional Theory

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Function Calculations

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Coupling Constants ◽  
Spin Projection ◽  
Coupling Constant ◽  
Projection Model ◽  
Functional Theory

This 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 Project model provides an affordable and practical approach for effectively correcting spin-contamination errors in molecular exchange coupling constant and spin crossover gap calculations.

scholarly journals Nuclear inelastic scattering and density functional theory studies of a one-dimensional spin crossover [Fe(1,2,4-triazole)2(1,2,4-triazolato)](BF4) molecular chain

2017 ◽  
Vol 19 (29) ◽  
pp. 18880-18889 ◽  
Author(s):  
Kevin Jenni ◽  
Lena Scherthan ◽  
Isabelle Faus ◽  
Jennifer Marx ◽  
Cornelius Strohm ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Inelastic Scattering ◽  
Density Functional ◽  
Spin Crossover ◽  
Nuclear Inelastic Scattering ◽  
Spin States ◽  
Functional Theory ◽  
Vibrational Dynamics ◽  
One Dimensional ◽  
High Spin States

NIS experiments display the vibrational dynamics of the low- and high-spin states of the 1D spin crossover compound [Fe(trzH)2(trz)](BF4) (1).

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Geometry Optimization ◽  
Coupling Constants ◽  
Spin Projection ◽  
Projection Model ◽  
Functional Theory

This 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.

Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection Model to Improve Density Functional Calculations

2019 ◽  
Author(s):  
Xianghai Sheng ◽  
Lee Thompson ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Exchange Coupling ◽  
Density Functional ◽  
Spin Crossover ◽  
Geometry Optimization ◽  
Coupling Constants ◽  
Spin Projection ◽  
Projection Model ◽  
Functional Theory

This 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.

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