scholarly journals A mathematical discussion of Pons Viver's implementation of Löwdin's spin projection operator

2020 ◽  
Vol 120 (12) ◽  
Author(s):  
Terutaka Yoshizawa
Keyword(s):  
Projection Operator ◽  
Spin Projection ◽  
Mathematical Discussion

scholarly journals On the Spin Projection Operator and the Probabilistic Meaning of the Bipartite Correlation Function

2019 ◽  
Vol 50 (1) ◽  
pp. 27-39 ◽  
Author(s):  
Ana María Cetto ◽  
Andrea Valdés-Hernández ◽  
Luis de la Peña
Keyword(s):  
Correlation Function ◽  
Projection Operator ◽  
Spin Projection

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.

Estimation of spin contamination errors in DFT/plane-wave calculations of solid materials using approximate spin projection scheme

2021 ◽  
Vol 765 ◽  
pp. 138291
Author(s):  
Kohei Tada ◽  
Shusuke Yamanaka ◽  
Takashi Kawakami ◽  
Yasutaka Kitagawa ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Plane Wave ◽  
Spin Projection ◽  
Solid Materials ◽  
Spin Contamination ◽  
Projection Scheme
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