Biermann Silke
Centre de Physique Théorique, CNRS UMR7644, Ecole Polytechnique, F-91128 Palaiseau, France.
J Phys Condens Matter. 2014 Apr 30;26(17):173202. doi: 10.1088/0953-8984/26/17/173202. Epub 2014 Apr 11.
We give a summary of recent progress in the field of electronic structure calculations for materials with strong electronic Coulomb correlations. The discussion focuses on developments beyond the by now well established combination of density functional and dynamical mean field theory dubbed 'LDA + DMFT'. It is organized around the description of dynamical screening effects in the solid. Indeed, screening in the solid gives rise to dynamical local Coulomb interactions U(ω) (Aryasetiawan et al 2004 Phys. Rev. B 70 195104), and this frequency dependence leads to effects that cannot be neglected in a truly first principles description. We review the recently introduced extension of LDA + DMFT to dynamical local Coulomb interactions 'LDA + U(ω) + DMFT' (Casula et al 2012 Phys. Rev. B 85 035115, Werner et al 2012 Nature Phys. 1745-2481). A reliable description of dynamical screening effects is also a central ingredient of the 'GW + DMFT' scheme (Biermann et al 2003 Phys. Rev. Lett. 90 086402), a combination of many-body perturbation theory in Hedin's GW approximation and dynamical mean field theory. Recently, the first GW + DMFT calculations including dynamical screening effects for real materials have been achieved, with applications to SrV O3 (Tomczak et al 2012 Europhys. Lett. 100 67001, Tomczak et al Phys. Rev. B submitted (available electronically as arXiv:1312.7546)) and adatom systems on surfaces (Hansmann et al 2013 Phys. Rev. Lett. 110 166401). We review these and comment on further perspectives in the field. This review is an attempt to put elements of the original works into the broad perspective of the development of truly first principles techniques for correlated electron materials.
我们总结了具有强电子库仑关联材料的电子结构计算领域的近期进展。讨论聚焦于超越目前已确立的密度泛函与动力学平均场理论相结合(即所谓的“LDA + DMFT”)的发展情况。内容围绕固体中动态屏蔽效应的描述展开。实际上,固体中的屏蔽会产生动态局域库仑相互作用U(ω)(Aryasetiawan等人,《物理评论B》,2004年,第70卷,195104页),这种频率依赖性会导致在真正的第一性原理描述中不可忽略的效应。我们回顾了最近将LDA + DMFT扩展到动态局域库仑相互作用的“LDA + U(ω) + DMFT”(Casula等人,《物理评论B》,2012年,第85卷,035115页;Werner等人,《自然物理学》,2012年,1745 - 2481页)。对动态屏蔽效应的可靠描述也是“GW + DMFT”方案(Biermann等人,《物理评论快报》,2003年,第90卷,086402页)的核心要素,该方案是赫丁GW近似下的多体微扰理论与动力学平均场理论的结合。最近,已经实现了首次包含真实材料动态屏蔽效应的GW + DMFT计算,并应用于SrVO₃(Tomczak等人,《欧洲物理快报》,2012年,第100卷,67001页;Tomczak等人,《物理评论B》待发表(电子版可在arXiv:1312.7546获取))以及表面吸附原子系统(Hansmann等人,《物理评论快报》,2013年,第110卷,166401页)。我们回顾这些内容并对该领域的进一步前景进行评论。本综述旨在将原始工作的要素置于关联电子材料真正第一性原理技术发展的广阔视角中。