LDA + eDMFT方法关联材料结构优化理论上对晶体结构进行预测是凝聚态物理和材料科学中最基本的挑战之一。目前对弱关联材料的基于密度泛函理论(DFT)的第一性原理晶体结构预测已经变得足够准确,可以和实验结果进行比较,并且结合动力学平均场理论(DMFT)的DFT + DMFT方法使得对给定晶体结构的关联材料电子性质的预测成为可能。
The spectral properties of La1–xSrxTiO3, 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), and introdu...
An intrinsic issue of the LDA+DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge transfer system NiO in the LDA...
印象中能做LDA+DMFT的程序不多，我印象中MindLab下的LmtART可以做，这个程序说明书上公式一大把。另外...
理论上对晶体结构进行预测是凝聚态物理和材料科学中最基本的挑战之一。目前对弱关联材料的基于密度泛函理论(DFT)的第一性原理晶体结构预测已经变得足够准确,可以和实验结果进行比较,并且结合动力学平均场理论(DMFT)的DFT + DMFT方法使得对给定晶体结构的关联材料电子性质的预测成为可能。然而目前的LDA + DMFT方法,由于它...
PHYSICALREVIEWB85,094505(2012)LDA+DMFTstudyoftheeffectsofcorrelationinLiFeAsJohannesFerber,*KaterynaFoyevtsova,RoserValent´ı,andHaraldO.Jes..
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 ins...
Lda+dmft 短评 >Lda+dmft 作者:Hansmann, Philipp 页数:222 isbn:3838118391 书名:Lda+dmft
ISSN 1063?7761, Journal of Experimental and Theoretical Physics, 2010, Vol. 110, No. 6, pp. 989–994. © Pleiades Publishing, Inc., 2010.98911. INTRODUCTIONOne of the puzzles of cuprate high?temperaturesuperconductors (HTSC) that remains unsolved is thenature of the underdoped normal state,...
In this paper, we introduce the LDA+DMFT method by means of an example, LaMnO(3). Results for this material, including the 'colossal' magnetoresistance of doped manganites, are presented. We also discuss the advantages and disadvantages of the LDA+DMFT approach. 展开 ...