| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Implementation of LDA+Gutzwiller with Newton's method |
| Jian Zhang(张健)1, Ming-Feng Tian(田明锋)2,3, Guang-Xi Jin(金光希)4, Yuan-Feng Xu(徐远锋)1, Xi Dai(戴希)1 |
1. Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2. LCP, Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
3. CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China;
4. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China |
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Abstract 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.
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Received: 07 September 2016
Revised: 25 November 2016
Accepted manuscript online:
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PACS:
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71.27+a
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.15.Nc
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(Total energy and cohesive energy calculations)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 2011CBA00108), the National Basic Research Program of China (Grant No. 2013CB921700), and the Foundation of LCP. |
Corresponding Authors:
Xi Dai
E-mail: daix@aphy.iphy.ac.cn
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Cite this article:
Jian Zhang(张健), Ming-Feng Tian(田明锋), Guang-Xi Jin(金光希), Yuan-Feng Xu(徐远锋), Xi Dai(戴希) Implementation of LDA+Gutzwiller with Newton's method 2017 Chin. Phys. B 26 017103
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