Orbital-Free Density Functional Theory: Linear Scaling Methods for Kinetic Potentials, and Applications to Solid Al and S

In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple approximations. We study properties of two solid-state systems, Al and S...

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Bibliographic Details
Published in:arXiv.org 2009-03
Main Authors: Jeng-Da Chai, Ligneres, Vincent L, Ho, Gregory, Carter, Emily A, Weeks, John D
Format: Article
Language:English
Subjects:
Aluminum
Density functional theory
Electron density
Euler-Lagrange equation
Flux density
Kinetic energy
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Summary:In orbital-free density functional theory the kinetic potential (KP), the functional derivative of the kinetic energy density functional, appears in the Euler equation for the electron density and may be more amenable to simple approximations. We study properties of two solid-state systems, Al and Si, using two nonlocal KPs that gave good results for atoms. Very accurate results are found for Al, but results for Si are much less satisfactory, illustrating the general need for a better treatment of extended covalent systems. A different integration pathway in the KP formalism may prove useful in attacking this fundamental problem.
ISSN:2331-8422
DOI:10.48550/arxiv.0903.3450