The magnetic and spectral properties of the paramagnetic phase of CoO at ambient and high pressures have been calculated within the LDA+DMFT method combining local density approximation (LDA) with dynamical mean-field theory (DMFT). From our results CoO at ambient pressure is a charge transfer ...
首先我介绍一下LDA+DMFT的理论背景旅行者-凝聚态() :: 凝聚态中处理强关联的体系是一个极为复杂的问题,可是说是整个凝聚态最难处理的问题。旅行者-凝聚态() :: 我们知道固体的哈密顿量在做了绝热近似之后为 旅行者-凝聚态() :: 旅行者-凝聚态() ::&#...
本文首先介绍了近二十年建立和发展起来的动力学平均场理论(dynamicalmean field theory,简称DMFT),之后介绍我们新发展的两种解析方法为主的动力学平均场的杂质求解方法(impurity solvers).第一种杂质求解方法基于原子极限的二阶微扰方法,适用于整数占据的Mott绝缘相,并且可以研究磁有序相;第二种杂质求解方法的实质是杂质...
各位大牛好。因为最近老板要求查一查有关LDA+DMFT的知识。但是我有对这个是一窍不通。想在这跪求哪位...
LDA+DMFT-FLEX studies of cerium and other 4f-electron metals All-orbital strongly correlated structural calculations for 4f-electron metals, with primary focus on cerium, are performed. The method used is a combination of the linear muffin-tin orbital and fluctuation-exchange approximations, with ....
The combination of Density Functional Theory (DFT) in the Local Density Approximation (LDA) and Dynamical Mean Field Theory (DMFT) has been used in the past years to understand properties of strongly correlated electron systems. Recently, implementations have emerged based on state-of-the art densi...
Does anyone know how to use the exact diagonalization to do the LDA+DMFT calculations? Thanks....
Total Energy Study of Orbital Ordering Phenomena with LDA+DMFTFlesch, A.; Koch, E.; Pavarini, E.Flesch, APavarini, EKoch, E... A Flesch,E Pavarini,E Koch 被引量: 0发表: 2011年 Correlation effects in the total energy, the bulk modulus, and the lattice constant of a transition metal...
The spectral properties of La 1–x Sr x TiO 3 , a doped Mott insulator with strong Coulomb correlations, are calculated with the ab initio computational scheme LDA+DMFT(QMC). It starts from the non-interacting electronic band structure as calculated by the local density approximation (LDA), ...
Many-body effects on Cr(001) surfaces: An LDA+DMFT studyCondensed Matter - Strongly Correlated ElectronsThe electronic structure of the Cr(001) surface with its sharp resonance at the Fermi level is the topic of many experimental and theoretical works. It is to date unclear and controversially ...