Analysis of the viscoelastic coefficients in the Vignale-Kohn functional: The cases of one- and three-dimensional polyacetylene
Analysis of the viscoelastic coefficients in the Vignale-Kohn functional: The cases of one- and three-dimensional polyacetylene
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Vignale-Kohn 泛函中的粘弹性系数分析：一维和三维聚乙炔的情况
DOI：
10.1103/physrevb.71.155104
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发表时间：
2005
影响因子：
3.7
通讯作者：
R. V. Leeuwen
中科院分区：
文献类型：
--
作者：
J. Berger;P. D. Boeij;R. V. Leeuwen
在这项工作中，我们采用Vignale-Kohn（VK）电流泛函计算的线性响应性质的聚乙炔的一维无限链和无限的三维晶体。我们测试现有的两个参数化的纵向和横向交换相关内核的均匀电子气，进入VK功能，并表明它们导致非常不同的结果。我们认为，这主要是由于在零频率极限的两个参数化这些内核的不同值。在这种限制下，均匀电子气剪切模量的交换相关部分的知识变得非常重要。正是这个量是不准确知道的。此外，我们表明，我们的结果是在良好的定性协议与较早获得的结果使用Vignale-Kohn功能聚乙炔低聚物。
In this work we employ the Vignale-Kohn (VK) current functional in the calculation of the linear response properties of polyacetylene for both the one-dimensional infinite chain and the infinite three-dimensional crystal. We test the two existing parametrizations of the longitudinal and transverse exchange-correlation kernels of the homogeneous electron gas that enter the VK functional and show that they lead to very different results. We argue that this is mainly caused by the different values of these kernels in the zero-frequency limit in the two parametrizations. In this limit knowledge of the exchange correlation part of the shear modulus of the homogeneous electron gas becomes very important. It is exactly this quantity that is not known accurately. Furthermore, we show that our results are in good qualitative agreement with results obtained earlier using the Vignale-Kohn functional for polyacetylene oligomers.