无轨道密度泛函理论：动力学势的线性标度方法及其在固体Al和S中的应用
Orbital-Free Density Functional Theory: Linear Scaling Methods for Kinetic Potentials, and Applications to Solid Al and S
摘要：
在无轨道密度泛函理论中，动能势（KP），即动能密度泛函的函数导数，出现在电子密度的欧拉方程中，并且可能更适合于简单的近似。我们研究了两个固态系统，铝和硅，使用两个非局部KP原子，得到了很好的结果。非常准确的结果被发现为铝，但结果为硅是不太令人满意的，说明一般需要更好地处理扩展共价体系。一个不同的整合途径，在KP形式主义可能证明是有用的，在攻击这个根本问题。
英文摘要：
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.
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