In order to calculate the electronic structure of correlated materials, we propose implementation of the LDA＋Gutzwiller method with Newton＇s method. The self-consistence process, efficiency and convergence of calcul...In order to calculate the electronic structure of correlated materials, we propose implementation of the LDA＋Gutzwiller method with Newton＇s method. The self-consistence process, efficiency and convergence of calculation are improved dramatically by using Newton＇s method with golden section search and other improvement approaches.We compare the calculated results by applying the previous linear mix method and Newton＇s method. We have applied our code to study the electronic structure of several typical strong correlated materials, including SrVO3, LaCoO3, and La2O3Fe2Se2. Our results fit quite well with the previous studies.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.2011CBA00108)the National Basic Research Program of China(Grant No.2013CB921700)the Foundation of LCP
文摘In order to calculate the electronic structure of correlated materials, we propose implementation of the LDA＋Gutzwiller method with Newton＇s method. The self-consistence process, efficiency and convergence of calculation are improved dramatically by using Newton＇s method with golden section search and other improvement approaches.We compare the calculated results by applying the previous linear mix method and Newton＇s method. We have applied our code to study the electronic structure of several typical strong correlated materials, including SrVO3, LaCoO3, and La2O3Fe2Se2. Our results fit quite well with the previous studies.
