Implementation of LDA+Gutzwiller with Newton's method

doi:10.1088/1674-1056/26/1/017103

中国物理B ›› 2017, Vol. 26 ›› Issue (1): 17103-017103.doi: 10.1088/1674-1056/26/1/017103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Implementation of LDA+Gutzwiller with Newton's method

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)

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

收稿日期:2016-09-07 修回日期:2016-11-25 出版日期:2017-01-05 发布日期:2017-01-05
通讯作者: Xi Dai E-mail:daix@aphy.iphy.ac.cn
基金资助:
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.

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

Received:2016-09-07 Revised:2016-11-25 Online:2017-01-05 Published:2017-01-05
Contact: Xi Dai E-mail:daix@aphy.iphy.ac.cn
Supported by:
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.

摘要/Abstract

摘要：

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.

关键词: LDA+Gutzwiller, strongly correlated electrons, Newton's method

Abstract:

Key words: LDA+Gutzwiller, strongly correlated electrons, Newton', s method

中图分类号:

71.27+a

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Nc (Total energy and cohesive energy calculations) 71.20.-b (Electron density of states and band structure of crystalline solids)

张健, 田明锋, 金光希, 徐远锋, 戴希. Implementation of LDA+Gutzwiller with Newton's method[J]. 中国物理B, 2017, 26(1): 17103-017103.

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[J]. Chin. Phys. B, 2017, 26(1): 17103-017103.

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Implementation of LDA+Gutzwiller with Newton's method

Implementation of LDA+Gutzwiller with Newton's method

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