Implementation of LDA+DMFT with the pseudo-potential-plane-wave method |
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Authors: | Zhao Jian-Zhou Zhuang Jia-Ning Deng Xiao-Yu Bi Yan Cai Ling-Cang Fang Zhong Dai Xi |
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Affiliation: | a. Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;b. National key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;c. Centre de Physicque Théorique, Ecole Polytechnique, CNRS, 91128 Palaiseau Cedex, France |
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Abstract: | We propose an efficient implementation of combining dynamical mean field theory (DMFT) with electronic structural calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in the LDA part, which enables it to be applied to large systems. The full loop self consistency of the charge density has been reached in our implementation, which allows us to compute the total energy related properties. The procedure of LDA+DMFT is introduced in detail with a complete flow chart. We have also applied our code to study the electronic structure of several typical strong correlated materials, including cerium, americium and NiO. Our results fit quite well with both the experimental data and previous studies. |
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Keywords: | LDA+DMFT strong correlated electrons |
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