ComDMFT v.2.0: Fully self-consistent ab initio GW+EDMFT for the electronic structure of correlated quantum materials

ComDMFT is a parallel computational package designed to study the electronic structure of correlated quantum materials from first principles. Our approach is based on the combination of first-principles methods and dynamical mean field theories. In version 2.0, we implemented fully-diagrammatic GW+EDMFT from first-principles self-consistently. In this approach, correlated electrons are treated within full GW+EDMFT and the rest are treated within full-GW, seamlessly. This implementation enables the electronic structure calculation of quantum materials with weak, intermediate, and strong electron correlation without prior knowledge of the degree of electron correlation.

ComDMFT是一款专为从第一性原理视角研究关联量子材料的电子结构而开发的并行计算软件包。本研究方法基于第一性原理方法与动力学平均场理论（dynamical mean field theories）的有机结合。在2.0版本中，我们实现了基于第一性原理的自洽全图式GW+EDMFT方案。在此方案中，关联电子在全GW+EDMFT框架内进行处理，其余电子则通过全GW近似完成计算，实现了两种方法的无缝衔接。这一实现使得研究人员无需预先知晓电子关联程度的先验知识，即可完成具备弱、中等及强电子关联特性的量子材料的电子结构计算。