Hybridized kinetic energy functional for orbital-free density functional method

作者：Yin Wan Jian; Gong Xin Gao^*

来源：Physics Letters A, 2009, 373(4): 480-483.

DOI：10.1016/j.physleta.2008.11.057

• Density functional theory
• Orbital-free method
• Kinetic energy functional

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.

• 出版日期2009-1-19
• 单位复旦大学