期刊
PHYSICS LETTERS A
卷 373, 期 4, 页码 480-483出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2008.11.057
关键词
Density functional theory; Orbital-free method; Kinetic energy functional
资金
- National Science Foundation of China
We propose a hybridized kinetic energy functional, aT(TF) + bT(vW), where T-TF is the Thomas-Fermi functional and T-vW the von Weizsacker functional while a and b are adjustable parameters. The new functional is implemented in orbital-free plane-wave density functional method. in which a conjugate-gradient line-search scheme of electronic minimization is incorporated. Calculations with the fitted a and b show that this kinetic energy functional can describe the structures of small Si, Al and Si-Al alloy clusters with reasonable accuracy. (C) 2008 Published by Elsevier B.V.
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