Heaton-Burgess Tim, Ayers Paul, Yang Weitao
Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
Phys Rev Lett. 2007 Jan 19;98(3):036403. doi: 10.1103/PhysRevLett.98.036403. Epub 2007 Jan 18.
We develop a formalism dual to spin-current-density functional theory (CDFT) where minimization with respect to the scalar and vector spin potentials is used. In this way we circumvent the issues surrounding the nonuniqueness of the mapping between spin potentials and ground-state wave functions, and the v representability issue of current-density functionals. The approach applied within the Kohn-Sham formalism provides the foundations for the optimized effective potential method for CDFT.
我们开发了一种与自旋流密度泛函理论(CDFT)对偶的形式体系,其中对标量和矢量自旋势进行最小化。通过这种方式,我们规避了围绕自旋势与基态波函数之间映射的非唯一性以及电流密度泛函的v可表示性问题。在Kohn-Sham形式体系内应用的该方法为CDFT的优化有效势方法奠定了基础。