scholarly journals Visualization and analysis of the Kohn-Sham kinetic energy density and its orbital-free description in molecules

2016 ◽  
Vol 144 (8) ◽  
pp. 084107 ◽  
Author(s):  
Antonio C. Cancio ◽  
Dane Stewart ◽  
Aeryk Kuna
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Kinetic Energy Density ◽  
Orbital Free

Orbital-free kinetic-energy density functionals with a density-dependent kernel

1999 ◽  
Vol 60 (24) ◽  
pp. 16350-16358 ◽  
Author(s):  
Yan Alexander Wang ◽  
Niranjan Govind ◽  
Emily A. Carter
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Kinetic Energy Density ◽  
Density Functionals ◽  
Density Dependent ◽  
Orbital Free

scholarly journals Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids

2018 ◽  
Vol 149 (14) ◽  
pp. 144105 ◽  
Author(s):  
Fabien Tran ◽  
Péter Kovács ◽  
Leila Kalantari ◽  
Georg K. H. Madsen ◽  
Peter Blaha
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Kinetic Energy Density ◽  
Exchange Correlation ◽  
Orbital Free

Development of novel kinetic energy functional for orbital-free density functional theory applications

2021 ◽  
Author(s):  
Vittoria Urso
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Kinetic Energy ◽  
Density Functional ◽  
Energy Functional ◽  
Kinetic Energy Density ◽  
Functional Theory ◽  
Energy Functionals ◽  
Kinetic Energy Functional ◽  
Orbital Free

The development of novel Kinetic Energy (KE) functionals is an important topic in density functional theory (DFT). In particular, this happens by means of an analysis with newly developed benchmark sets. Here, I present a study of Laplacian-level kinetic energy functionals applied to metallic nanosystems. The nanoparticles are modeled using jellium sph eres of different sizes, background densities, and number of electrons. The ability of different functionals to reproduce the correct kinetic energy density and potential of various nanoparticles is investigated and analyzed in terms of semilocal descriptors. Most semilocal KE functionals are based on modifications of the second-order gradient expansion GE2 or GE4. I find that the Laplacian contribute is fundamental for the description of the energy and the potential of nanoparticles.

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