Performance of Semilocal Kinetic Energy Functionals for Orbital-Free Density Functional Theory

2019 ◽  
Vol 15 (5) ◽  
pp. 3044-3055 ◽  
Author(s):  
Lucian A. Constantin ◽  
Eduardo Fabiano ◽  
Fabio Della Sala
Keyword(s):  
Density Functional Theory ◽  
Kinetic Energy ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Functionals ◽  
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.

scholarly journals Dynamic kinetic energy potential for orbital-free density functional theory

2011 ◽  
Vol 134 (14) ◽  
pp. 144101 ◽  
Author(s):  
Daniel Neuhauser ◽  
Shlomo Pistinner ◽  
Arunima Coomar ◽  
Xu Zhang ◽  
Gang Lu
Keyword(s):  
Density Functional Theory ◽  
Kinetic Energy ◽  
Density Functional ◽  
Energy Potential ◽  
Functional Theory ◽  
Orbital Free

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 Detailed analysis of deformation potentials with application in orbital-free density functional theory

2021 ◽  
Vol 77 (4) ◽  
Author(s):  
Kati Finzel
Keyword(s):  
Density Functional Theory ◽  
Quantum Mechanics ◽  
Kinetic Energy ◽  
Detailed Analysis ◽  
Electron Density ◽  
Density Functional ◽  
Direct Link ◽  
Functional Theory ◽  
Orbital Free ◽  
Quantum Crystallography

A detailed analysis of the recently published deformation potentials for application in orbital-free density functional theory is given. Since orbital-free density functional theory is a purely density-based description of quantum mechanics, it may in the future provide itself useful in quantum crystallography as it establishes a direct link between experiment and theory via a single meaningful quantity: the electron density. In order to establish this goal, sufficiently accurate approximations for the kinetic energy have to be found. The present work is a further step in this direction. The so-called deformation potentials allow the interaction between the atoms to be taken into account through the help of their electron density only. It is shown that the present ansatz provides a systematic pathway beyond the recently introduced atomic fragment approach.

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