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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 |
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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.
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Received: 23 November 2015
Revised: 19 January 2016
Accepted manuscript online:
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PACS:
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31.15.A-
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(Ab initio calculations)
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31.15.xr
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(Self-consistent-field methods)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61176080). |
Corresponding Authors:
Man-Hong Zhang
E-mail: zhangmanhong@ncepu.edu.cn
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Cite this article:
Man-Hong Zhang(张满红) Comparing two iteration algorithms of Broyden electron density mixing through an atomic electronic structure computation 2016 Chin. Phys. B 25 053102
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