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arXiv 1105.2473cond-mat.str-el
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二维均匀电子气约化密度矩阵泛函理论的约束条件

Constraints of reduced density-matrix functional theory for the two-dimensional homogeneous electron gas

A. Putaja, E. Rasanen

摘要:

约化密度矩阵泛函理论(RDMFT)已成为密度泛函理论的一个有吸引力的替代方法,用于描述高关联体系的电子性质。在这里,我们推导出RDMFT描述二维均匀电子气的适用性的精确条件,这是例如,半导体量子点和量子霍尔器件。按照Cioslowski和Pernal [J. Chem. Phys. { \bf 111},3396(1999)]的方法,我们集中于交换相关能量中的标度函数的形式为$f(n,n')=(n n')^α$的幂泛函的性质。我们表明,为了有稳定的和解析的解决方案,并为$f$,以满足齐次标度约束,权力被限制为$1/4 \leq α\leq 3/4$。应用合理的动量分布和交换关联能的下限的分析,进一步收紧物理制度的$0.64 \lesssim α\leq 0.75$。

英文摘要:

Reduced density-matrix functional theory (RDMFT) has become an appealing alternative to density-functional theory to describe electronic properties of highly-correlated systems. Here we derive exact conditions for the suitability of RDMFT to describe the two-dimensional homogeneous electron gas, which is the base system for, e.g., semiconductor quantum dots and quantum Hall devices. Following the method of Cioslowski and Pernal [J. Chem. Phys. {\bf 111}, 3396 (1999)] we focus on the properties of power functionals of the form $f(n,n')=(n n')^α$ for the scaling function in the exchange-correlation energy. We show that in order to have stable and analytic solutions, and for $f$ to satisfy the homogeneous scaling constraint, the power is restricted to $1/4 \leq α\leq 3/4$. Applying a reasonable ansatz for the momentum distribution and the lower bound for the exchange-correlation energy tightens the physical regime further to $0.64 \lesssim α\leq 0.75$.

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