Calculation of Electron Correlations by Using Local Operators

Peter Fulde

Guozhu Wei, NIE HUI-QUAN, Kaiyi Zhang +1 more

Based on the intraatomic electron correlation and the interatomic electron and spin correlation, the local approach has been used to the Hubbard model. The term〈OOH〉which was neglected in the general calculation is retained in our calculation. Camparing our results with those of the general calculation, we find that when U is large, the effects of the term〈OOH〉in the paramagnetic phase can not be heglected for calculating the correlation energy, the ground state energy, the local moments and the antiferromagnetic polarization around the local moments. To estimate more accurately the electron correlation effects, one has to calculate to higher orders and check he convergency of the series.

Naoto Nagaosa

Chen Huang

Local correlation methods rely on the assumption that electronic correlation is nearsighted. In this work, we develop a method to alleviate this assumption. The first step is to approximately decompose the electron correlation to the nearsighted and farsighted components based on the wavelength decomposition of electron correlation by Langreth and Perdew. The nearsighted component is then calculated using the recently developed embedded cluster density approximation (ECDA) which is a local correlation method formulated in the context of density functional theory. The farsighted component is calculated based on the system’s Kohn-Sham orbitals. The accuracy of this new method depends on the quality of the decomposition. We examined the method’s accuracy by patching the random phase approximation (RPA) correlation energy in a H 24 chain in which the electron correlation is highly nonlocal. This new method predicts bond stretching energies, RPA correlation potential, and Kohn-Sham eigenvalues in good agreement with the benchmarks. Our results demonstrate the importance of including the farsighted part of electron correlation for studying systems having nonlocal correlations.

U. Fano

Guozhu Wei, Hui‐Quan Nie, Kaiyi Zhang +1 more

Using the local approach, we have performed a third order perturbation calculation to investigate the electron correlation effect in extended Hubbard model with both positive and negative intraatomic and interatomic correlation energies. We found the significant third order correction over the second order terms. Consequently, all published results, especially the phase diagrams which were derived with the second order perturbation calculation are not reliable.