Accuracy of approximate kinetic energy functionals in the model of Kohn–Sham equations with constrained electron density: The FH⋅⋅⋅NCH complex as a test case

1996 ◽  
Vol 105 (20) ◽  
pp. 9182-9190 ◽  
Author(s):  
Tomasz Adam Wesolowski ◽  
Henry Chermette ◽  
Jacques Weber
Keyword(s):  
Kinetic Energy ◽  
Electron Density ◽  
Test Case ◽  
Energy Functionals

scholarly journals Kinetic-energy functionals studied by surface calculations

1998 ◽  
Vol 57 (19) ◽  
pp. 12611-12615 ◽  
Author(s):  
L. Vitos ◽  
H. L. Skriver ◽  
J. Kollár
Keyword(s):  
Kinetic Energy ◽  
Energy Functionals

Orbital-free kinetic-energy functionals for the nearly free electron gas

1998 ◽  
Vol 58 (20) ◽  
pp. 13465-13471 ◽  
Author(s):  
Yan Alexander Wang ◽  
Niranjan Govind ◽  
Emily A. Carter
Keyword(s):  
Kinetic Energy ◽  
Free Electron ◽  
Electron Gas ◽  
Energy Functionals ◽  
Orbital Free

Kinetic energy functionals from the Kohn–Sham potential

2000 ◽  
Vol 2 (22) ◽  
pp. 5049-5056 ◽  
Author(s):  
Rollin A. King ◽  
Nicholas C. Handy
Keyword(s):  
Kinetic Energy ◽  
Energy Functionals

scholarly journals Relationships between Interaction Energy and Electron Density Properties for Homo Halogen Bonds of the [(A)nY–X···X–Z(B)m] Type (X = Cl, Br, I)

Molecules ◽  
2019 ◽  
Vol 24 (15) ◽  
pp. 2733 ◽  
Author(s):  
Maxim L. Kuznetsov
Keyword(s):  
Kinetic Energy ◽  
Interaction Energy ◽  
Electron Density ◽  
Bond Critical Point ◽  
Kinetic Energy Density ◽  
Large Set ◽  
Halogen Bonds ◽  
Absolute Deviation ◽  
The Individual ◽  
Best Estimator

Relationships between interaction energy (Eint) and electron density properties at the X···X bond critical point or the d(X···X) distance were established for the large set of structures [(A)nY–X···X–Z(B)m] bearing the halogen bonds Cl···Cl, Br···Br, and I···I (640 structures in total). The best estimator of Eint is the kinetic energy density (Gb), which reasonably approximates the whole set of the structures as −Eint = 0.128Gb2 − 0.82Gb + 1.66 (R2 = 0.91, mean absolute deviation 0.39 kcal/mol) and demonstrates low dispersion. The potential and kinetic energy densities, electron density, and the d(X···X) distance behave similarly as estimators of Eint for the individual series Cl···Cl, Br···Br, and I···I. A number of the Eint(property) correlations are recommended for the practical application in the express estimates of the strength of the homo-halogen bonds.

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