scholarly journals Laplacian-dependent models of the kinetic energy density: Applications in subsystem density functional theory with meta-generalized gradient approximation functionals

2017 ◽  
Vol 146 (6) ◽  
pp. 064105 ◽  
Author(s):  
Szymon Śmiga ◽  
Eduardo Fabiano ◽  
Lucian A. Constantin ◽  
Fabio Della Sala
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Kinetic Energy ◽  
Density Functional ◽  
Kinetic Energy Density ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

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.

Approximate kinetic energy density functionals generated by local-scaling transformations

1996 ◽  
Vol 74 (6) ◽  
pp. 1097-1105 ◽  
Author(s):  
E.V. Ludeña ◽  
R. López-Boada ◽  
R. Pino
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Kinetic Energy ◽  
Density Functional ◽  
Kinetic Energy Density ◽  
Density Functionals ◽  
Functional Theory ◽  
Local Scaling ◽  
Energy Functionals ◽  
Key Words Density

Different stages in the development of density functional theory are succinctly reviewed for the purpose of tracing the origin of the local-scaling transformation version of density functional theory. Explicit kinetic energy functionals are generated within this theory. These functionals are analyzed in terms of several approximations to the local-scaling function and are applied to a few selected first-row atoms. Key words: density functional theory, kinetic energy density functionals, local-scaling transformations, explicit kinetic energy functionals, kinetic energy of first-row atoms.

scholarly journals Kinetic-Energy Density-Functional Theory on a Lattice

2018 ◽  
Vol 14 (8) ◽  
pp. 4072-4087 ◽  
Author(s):  
Iris Theophilou ◽  
Florian Buchholz ◽  
F. G. Eich ◽  
Michael Ruggenthaler ◽  
Angel Rubio
Keyword(s):  
Density Functional Theory ◽  
Energy Density ◽  
Kinetic Energy ◽  
Density Functional ◽  
Kinetic Energy Density ◽  
Energy Density Functional ◽  
Functional Theory ◽  
Kinetic Energy Density Functional
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