摘要
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.
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.
基金
Project supported by the National Basic Research Program of China(Grant No.2011CBA00108)
the National Natural Science Foundation of China(Grants Nos.10876042 and 10874158)
the Development Foundation of China Academy of Engineering Physics(Grants Nos.2008A0101001 and 2010A0101001)
the Fund of the Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics,China Academy of Engineering Physics(Grant No.2011-056000-0833F)
