Hybridized kinetic energy functional for orbital-free density functional method |
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Authors: | Wan-Jian Yin |
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Institution: | Surface Science Laboratory and Department of Physics, Fudan University, Shanghai 200433, China |
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Abstract: | We propose a hybridized kinetic energy functional, aTTF+bTvW, where TTF is the Thomas-Fermi functional and TvW the von Weizsäcker 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. |
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Keywords: | 71 15 Ap 71 15 Mb 61 46 Bc |
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