Journal
CHEMICAL PHYSICS LETTERS
Volume 473, Issue 4-6, Pages 263-267Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2009.03.064
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Funding
- NSF [CHE01-11104, CHE05-17818, CHE 05-17359]
- NSF-MRSEC [DMR 00-80008, DMR 05-20471]
- UMCP Graduate School program
- IPST Alexander program
- CHPH Block
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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. (c) 2009 Elsevier B.V. All rights reserved.
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