约化密度矩阵泛函理论中的极小化方法
Minimization procedure in reduced density matrix functional theory by means of an effective noninteracting system
摘要：
本文提出了约化密度矩阵泛函理论中泛函的自洽极小化方法。我们引入了一个有限温度下的有效非相互作用系统，它能够再现零温度下相互作用系统的基态一约化密度矩阵。通过引入温度张量的概念，最小化相对于占领数被证明是大大改善。
英文摘要：
In this work, we propose a self-consistent minimization procedure for functionals in reduced density matrix functional theory. We introduce an effective noninteracting system at finite temperature which is capable of reproducing the groundstate one-reduced density matrix of an interacting system at zero temperature. By introducing the concept of a temperature tensor the minimization with respect to the occupation numbers is shown to be greatly improved.
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