碎片凝聚体系的介电性质
Dielectric properties of condensed systems composed of fragments
摘要：
当组装成凝聚相时，分子或纳米结构的介电性质通常以复杂的方式被修改。我们提出了一个第一性原理的方法来计算极化率的子实体的固体和液体，占多极相互作用在所有订单，并适用于任何半导体或绝缘体。该方法只需要在凝聚相的诱导场的评估，与每个组成部分的多次计算的需要。作为一个例子，我们目前的结果在一个宽的压力和温度范围内的水的分子极化率。我们发现，在环境条件下，偶极诱导偶极近似是足够准确的，克劳修斯-莫索蒂关系可以使用，例如，从实验折射率获得分子的极化率。然而，随着压力的增加，这种近似变得不可靠，在冰X的情况下，克劳修斯-莫索蒂关系是无效的。
英文摘要：
The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and liquids, which accounts for multipolar interactions at all orders, and is applicable to any semiconductor or insulator. The method only requires the evaluation of induced fields in the condensed phase, with no need of multiple calculations for each constituent. As an example, we present results for the molecular polarizabilities of water in a wide pressure and temperature range. We found that at ambient conditions, the dipole-induced-dipole approximation is sufficiently accurate and the Clausius-Mossotti relation may be used, e.g. to obtain molecular polarizabilities from experimental refractive indexes. However with increasing pressure this approximation becomes unreliable and in the case of ice X the Clausius-Mossotti relation is not valid.
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