位置:成果数据库 > 期刊 > 期刊详情页
同步辐射X射线光源在高压科学研究中的应用
  • 期刊名称:物理
  • 时间:0
  • 页码:407-414
  • 语言:中文
  • 分类:TP391.41[自动化与计算机技术—计算机应用技术;自动化与计算机技术—计算机科学与技术] TG146[金属学及工艺—金属材料;一般工业技术—材料科学与工程;金属学及工艺—金属学]
  • 作者机构:[1]Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China, [2]National key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China, [3]Centre de Physicque Theorique, Ecole Polytechnique, CNFtS, 91128 Palaiseau Cedex, France
  • 相关基金: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), and 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).
  • 相关项目:典型强关联f电子过渡金属Ce的高压物态方程与相变
作者: 毕延|徐济安|
中文摘要:

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.

英文摘要:

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.

同期刊论文项目
同项目期刊论文