Laboratoire de Chimie et Physique Quantiques, IRSAMC, Université de Toulouse, CNRS, UPS, 31062 Toulouse, France.
Università degli Studi di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy.
J Chem Phys. 2018 Mar 28;148(12):124103. doi: 10.1063/1.5017118.
We propose a simple and efficient approach to study Wigner localization in one-dimensional systems using ab initio theory. In particular, we propose a suitable basis for the study of localization which consists of equally spaced overlapping gaussians. We illustrate our approach with full-configuration interaction which yields exact results for a given basis set. With our approach, we were able to study up to 8 electrons with full-configuration interaction. Finally, we propose the total-position spread tensor and the total electron entropy as convenient quantities to obtain signatures of Wigner localization.
我们提出了一种简单而有效的方法,使用从头算理论研究一维系统中的维格纳定位。具体来说,我们提出了一种合适的局域化研究基础,它由等间距重叠的高斯函数组成。我们用完全组态相互作用来说明我们的方法,对于给定的基组,它给出了精确的结果。使用我们的方法,我们能够用完全组态相互作用研究多达 8 个电子。最后,我们提出了总位置扩展张量和总电子熵作为获得维格纳定位特征的方便量。