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arXiv 1105.2276cond-mat.stat-mechcond-mat.mtrl-sciphysics.plasm-phquant-ph
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非相互作用密度泛函的有限温度标度、边界和不等式

Finite Temperature Scaling, Bounds, and Inequalities for the Non-interacting Density Functionals

James W. Dufty, S. B. Trickey

摘要:

有限温度密度泛函理论要求将内能、熵和自由能表示为局部密度场的泛函。无轨道表示的一个主要形式上的困难是在任意外部势中构造非相互作用粒子的相应泛函。这个问题是在非均匀系统的平衡统计力学的背景下提出的。密度泛函的定义,并示出为等于一个减少的单粒子统计算子的功能的极值状态。后一类泛函的凸性蕴涵了一类一般不等式。首先,它表明,熟悉的冯Weizsäcker下限为零温度泛函适用于有限温度以及。根据对应于托马斯-费米近似的单粒子统计算子获得了上界。其次,得到了坐标标度下密度泛函的行为。利用这些不等式得到了一类恒温下的上界和下界,以及一类常密度下的互补类。这种约束的效用和它们之间的关系,在零温度下相应的结果进行了讨论。

英文摘要:

Finite temperature density functional theory requires representations for the internal energy, entropy, and free energy as functionals of the local density field. A central formal difficulty for an orbital-free representation is construction of the corresponding functionals for non-interacting particles in an arbitrary external potential. That problem is posed here in the context of the equilibrium statistical mechanics of an inhomogeneous system. The density functionals are defined and shown to be equal to the extremal state for a functional of the reduced one-particle statistical operators. Convexity of the latter functionals implies a class of general inequalities. First, it is shown that the familiar von Weizsäcker lower bound for zero temperature functionals applies at finite temperature as well. An upper bound is obtained in terms of a single-particle statistical operator corresponding to the Thomas-Fermi approximation. Next, the behavior of the density functionals under coordinate scaling is obtained. The inequalities are exploited to obtain a class of upper and lower bounds at constant temperature, and a complementary class at constant density. The utility of such constraints and their relationship to corresponding results at zero temperature are discussed.

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