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

Erratum: Orbital-free kinetic-energy functionals for the nearly free electron gas [Phys. Rev. B58, 13 465 (1998)]

1999 ◽  
Vol 60 (24) ◽  
pp. 17162-17163 ◽  
Author(s):  
Yan Alexander Wang ◽  
Niranjan Govind ◽  
Emily A. Carter
Keyword(s):  
Kinetic Energy ◽  
Free Electron ◽  
Electron Gas ◽  
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.

Further orbital-free kinetic-energy functionals forabinitiomolecular dynamics

1996 ◽  
Vol 53 (16) ◽  
pp. 10589-10598 ◽  
Author(s):  
Michael Foley ◽  
Paul A. Madden
Keyword(s):  
Kinetic Energy ◽  
Energy Functionals ◽  
Orbital Free

KINETIC ENERGY FUNCTIONALS: EXACT ONES FROM ANALYTIC MODEL WAVE FUNCTIONS AND APPROXIMATE ONES IN ORBITAL-FREE MOLECULAR DYNAMICS

2010 ◽  
Vol 24 (25n26) ◽  
pp. 5139-5151
Author(s):  
VALENTIN V. KARASIEV ◽  
XABIER LOPEZ ◽  
JESUS M. UGALDE ◽  
EDUARDO V. LUDEÑA
Keyword(s):  
Molecular Dynamics ◽  
Kinetic Energy ◽  
Density Functional ◽  
Particle System ◽  
Functional Expression ◽  
Mass System ◽  
Local Scaling ◽  
Energy Functionals ◽  
New Family ◽  
Orbital Free

We consider the problem of constructing kinetic energy functionals in density functional theory. We first discuss the functional generated through the application of local-scaling transformations to the exact analytic wavefunctions for the Hookean model of 4He (a finite mass three-particle system), and contrast this result with a previous one for ∞He (infinite mass system). It is shown that an exact non-Born-Oppenheimer treatment not only leads to mass-correction terms in the kinetic energy, but to a basically different functional expression. In addition, we report and comment on some recently advanced approximate kinetic energy functionals generated in the context of the constraint-based approach to orbital-free molecular dynamics. The positivity and non-singularity of a new family of kinetic energy functionals specifically designed for orbital-free molecular dynamics is discussed. Finally, we present some conclusions.

Sign in / Sign up

Export Citation Format

Share Document