Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

doi:10.1088/1674-1056/25/5/053102

中国物理B ›› 2016, Vol. 25 ›› Issue (5): 53102-053102.doi: 10.1088/1674-1056/25/5/053102

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

Man-Hong Zhang(张满红)

School of Electricial and Electronics Engineering, North China Electric Power University, Beijing 102206, China

收稿日期:2015-11-23 修回日期:2016-01-19 出版日期:2016-05-05 发布日期:2016-05-05
通讯作者: Man-Hong Zhang E-mail:zhangmanhong@ncepu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 61176080).

Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

Man-Hong Zhang(张满红)

School of Electricial and Electronics Engineering, North China Electric Power University, Beijing 102206, China

Received:2015-11-23 Revised:2016-01-19 Online:2016-05-05 Published:2016-05-05
Contact: Man-Hong Zhang E-mail:zhangmanhong@ncepu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 61176080).

摘要/Abstract

摘要： By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson's algorithm, the one proposed by Eyert needs fewer total iteration numbers.

关键词: self-consistent field, electron density mixing, Broyden algorithm, density functional

Abstract: By performing the electronic structure computation of a Si atom, we compare two iteration algorithms of Broyden electron density mixing in the literature. One was proposed by Johnson and implemented in the well-known VASP code. The other was given by Eyert. We solve the Kohn-Sham equation by using a conventional outward/inward integration of the differential equation and then connect two parts of solutions at the classical turning points, which is different from the method of the matrix eigenvalue solution as used in the VASP code. Compared to Johnson's algorithm, the one proposed by Eyert needs fewer total iteration numbers.

Key words: self-consistent field, electron density mixing, Broyden algorithm, density functional

中图分类号: (Ab initio calculations)

31.15.A-

31.15.xr (Self-consistent-field methods)

张满红. Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation[J]. 中国物理B, 2016, 25(5): 53102-053102.

Man-Hong Zhang(张满红). Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation[J]. Chin. Phys. B, 2016, 25(5): 53102-053102.

参考文献 13

[1]	Kohn W and Sham L 1965 Phys. Rev. A 140 1133
[2]	Gonze X 1995 Phys. Rev. A 52 1096
[3]	Kresse G and Furthmueler J 1996 Comput. Mater. Sci. 6 15
[4]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[5]	Kerker G P 1981 Phys. Rev. B 23 3082
[6]	Johnson D D 1988 Phys. Rev. B 38 12087
[7]	Pulay P 1980 Chem. Phys. Lett. 73 393
[8]	Broyden C G 1965 Math. Comput. 19 577
[9]	Vanderbilt D and Louie S G 1984 Phys. Rev. B 30 6118
[10]	Eyert V 1996 J. Comput. Phys. 124 271
[11]	Johnson W R 2007 Atomic Structure Theory (Berlin: Springer-Verlag) pp. 44-45
[12]	Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[13]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

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Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation

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