scholarly journals Nonlocal kinetic energy functional from the jellium-with-gap model: Applications to orbital-free density functional theory

2018 ◽  
Vol 97 (20) ◽  
Author(s):  
Lucian A. Constantin ◽  
Eduardo Fabiano ◽  
Fabio Della Sala
Keyword(s):  
Density Functional Theory ◽  
Kinetic Energy ◽  
Density Functional ◽  
Energy Functional ◽  
Gap Model ◽  
Functional Theory ◽  
Kinetic Energy Functional ◽  
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.

A Real-Space Parallel Optimization Model Reduction Approach for Electronic Structure Computation in Large Nanostructures Using Orbital-Free Density Functional Theory

2006 ◽  
Author(s):  
Dan Negrut ◽  
Mihai Anitescu ◽  
Anter El-Azab ◽  
Steve Benson ◽  
Emil Constantinescu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Model Reduction ◽  
Density Functional ◽  
Energy Functional ◽  
Real Space ◽  
Parallel Optimization ◽  
Functional Theory ◽  
Orbital Free ◽  
Reduction Approach

The goal of this work is the development of a highly parallel approach to computing the electron density in nanostructures. In the context of orbital-free density functional theory, a model reduction approach leads to a parallel algorithm that mirrors the subdomain partitioning of the problem. The resulting form of the energy functional that is subject to the minimization process is compact and simple. Computation of gradient and hessian information is immediate. The salient attribute of the proposed methodology is the use of model reduction (reconstruction) within the framework of electronic structure computation.

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