KINETIC ENERGY FUNCTIONALS: HISTORY, CHALLENGES AND PROSPECTS

2002 ◽  
pp. 612-665 ◽  
Author(s):  
Eduardo V. Ludeña ◽  
Valentin V. Karasiev
Keyword(s):  
Kinetic Energy ◽  
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

Kinetic-energy functionals via Padé approximations

1987 ◽  
Vol 35 (1) ◽  
pp. 438-441 ◽  
Author(s):  
Andrew E. DePristo ◽  
Joel D. Kress
Keyword(s):  
Kinetic Energy ◽  
Padé Approximations ◽  
Energy Functionals ◽  
Pade Approximations

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.

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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