scholarly journals Response Potential in the Strong-Interaction Limit of Density Functional Theory: Analysis and Comparison with the Coupling-Constant Average

2018 ◽  
Vol 14 (8) ◽  
pp. 4151-4167 ◽  
Author(s):  
Sara Giarrusso ◽  
Stefan Vuckovic ◽  
Paola Gori-Giorgi
Keyword(s):  
Density Functional Theory ◽  
Strong Interaction ◽  
Density Functional ◽  
Coupling Constant ◽  
Theory Analysis ◽  
Functional Theory

Exchange-Correlation Energy Densities and Response Potentials: Connection Between Two Definitions and Analytical Model for the Strong-Coupling Limit of a Stretched Bond

2019 ◽  
Author(s):  
S. Giarrusso ◽  
Paola Gori-Giorgi
Keyword(s):  
Density Functional Theory ◽  
Strong Coupling ◽  
Density Functional ◽  
Correlation Energy ◽  
Order Term ◽  
Strong Coupling Limit ◽  
Local Form ◽  
Coupling Constant ◽  
Functional Theory ◽  
Exchange Correlation

We analyze in depth two widely used definitions (from the theory of conditional probablity amplitudes and from the adiabatic connection formalism) of the exchange-correlation energy density and of the response potential of Kohn-Sham density functional theory. We introduce a local form of the coupling-constant-dependent Hohenberg-Kohn functional, showing that the difference between the two definitions is due to a corresponding local first-order term in the coupling constant, which disappears globally (when integrated over all space), but not locally. We also design an analytic representation for the response potential in the strong-coupling limit of density functional theory for a model single stretched bond.<br>

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.

Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5-Methyltetrazolate Ligands

2016 ◽  
Vol 55 (10) ◽  
pp. 4941-4950 ◽  
Author(s):  
Kevin P. Browne ◽  
Katie A. Maerzke ◽  
Nicholas E. Travia ◽  
David E. Morris ◽  
Brian L. Scott ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theory Analysis ◽  
Functional Theory
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