scholarly journals Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvementviamachine learning

2019 ◽  
Vol 21 (1) ◽  
pp. 378-395 ◽  
Author(s):  
Pavlo Golub ◽  
Sergei Manzhos
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Fourth Order ◽  
Kinetic Energy Density ◽  
Gradient Expansion ◽  
Density Dependent ◽  
Energy Functionals ◽  
Dependent Variables

We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variables.

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

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.

Kinetic-energy-density dependent semilocal exchange-correlation functionals

2016 ◽  
Vol 116 (22) ◽  
pp. 1641-1694 ◽  
Author(s):  
Fabio Della Sala ◽  
Eduardo Fabiano ◽  
Lucian A. Constantin
Keyword(s):  
Energy Density ◽  
Kinetic Energy ◽  
Kinetic Energy Density ◽  
Density Dependent ◽  
Exchange Correlation
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