Airy气体动能密度泛函及其在分子原子化动能中的应用
Kinetic energy density functionals from the Airy gas, with an application to the atomization kinetic energies of molecules
摘要：
我们构造并研究了正Kohn-Sham动能密度的几种半局部密度泛函近似。这些泛函符合Airy气体的动能密度，可以精确地计算原子、分子、凝胶簇和凝胶表面的积分动能。我们发现，这些泛函是最准确的原子化动能的分子和凝胶簇的碎裂。我们还报告说，本地和半本地的动能泛函可以显示“绑定”时，使用的自旋不受限制的Kohn-Sham计算的密度。
英文摘要：
We construct and study several semilocal density functional approximations for the positive Kohn-Sham kinetic energy density. These functionals fit the kinetic energy density of the Airy gas and they can be accurate for integrated kinetic energies of atoms, molecules, jellium clusters and jellium surfaces. We find that these functionals are the most accurate ones for atomization kinetic energies of molecules and for fragmentation of jellium clusters. We also report that local and semilocal kinetic energy functionals can show "binding" when the density of a spin unrestricted Kohn-Sham calculation is used.
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