New developments in the multiscale hybrid energy density computational method

doi:10.1088/1674-1056/25/1/013105

中国物理B ›› 2016, Vol. 25 ›› Issue (1): 13105-013105.doi: 10.1088/1674-1056/25/1/013105

• ATOMIC AND MOLECULAR PHYSICS • 上一篇下一篇

New developments in the multiscale hybrid energy density computational method

Min Sun(孙敏), Shanying Wang(王山鹰), Dianwu Wang(王殿武), Chongyu Wang(王崇愚)

1. Central Iron and Steel Research Institute, Beijing 100081, China;
2. Department of Physics, Tsinghua University, Beijing 100084, China

收稿日期:2015-11-17 出版日期:2016-01-05 发布日期:2016-01-05
通讯作者: Chongyu Wang E-mail:cywang@mail.tsinghua.edu.cn
基金资助:
Project supported by the National Basic Research Program of China (Grant No. 2011CB606402 ) and the National Natural Science Foundation of China (Grant No. 51071091).

New developments in the multiscale hybrid energy density computational method

Min Sun(孙敏)¹, Shanying Wang(王山鹰)², Dianwu Wang(王殿武)¹, Chongyu Wang(王崇愚)^1,2

1. Central Iron and Steel Research Institute, Beijing 100081, China;
2. Department of Physics, Tsinghua University, Beijing 100084, China

Received:2015-11-17 Online:2016-01-05 Published:2016-01-05
Contact: Chongyu Wang E-mail:cywang@mail.tsinghua.edu.cn
Supported by:
Project supported by the National Basic Research Program of China (Grant No. 2011CB606402 ) and the National Natural Science Foundation of China (Grant No. 51071091).

摘要/Abstract

摘要： Further developments in the hybrid multiscale energy density method are proposed on the basis of our previous papers. The key points are as follows. (i) The theoretical method for the determination of the weight parameter in the energy coupling equation of transition region in multiscale model is given via constructing underdetermined equations. (ii) By applying the developed mathematical method, the weight parameters have been given and used to treat some problems in homogeneous charge density systems, which are directly related with multiscale science. (iii) A theoretical algorithm has also been presented for treating non-homogeneous systems of charge density. The key to the theoretical computational methods is the decomposition of the electrostatic energy in the total energy of density functional theory for probing the spanning characteristic at atomic scale, layer by layer, by which the choice of chemical elements and the defect complex effect can be understood deeply. (iv) The numerical computational program and design have also been presented.

关键词: hybrid energy density method, weight parameters of site energy, decomposition of electrostatic energy

Abstract: Further developments in the hybrid multiscale energy density method are proposed on the basis of our previous papers. The key points are as follows. (i) The theoretical method for the determination of the weight parameter in the energy coupling equation of transition region in multiscale model is given via constructing underdetermined equations. (ii) By applying the developed mathematical method, the weight parameters have been given and used to treat some problems in homogeneous charge density systems, which are directly related with multiscale science. (iii) A theoretical algorithm has also been presented for treating non-homogeneous systems of charge density. The key to the theoretical computational methods is the decomposition of the electrostatic energy in the total energy of density functional theory for probing the spanning characteristic at atomic scale, layer by layer, by which the choice of chemical elements and the defect complex effect can be understood deeply. (iv) The numerical computational program and design have also been presented.

Key words: hybrid energy density method, weight parameters of site energy, decomposition of electrostatic energy

中图分类号:

31.15.E-

31.15.xv (Molecular dynamics and other numerical methods)

孙敏, 王山鹰, 王殿武, 王崇愚. New developments in the multiscale hybrid energy density computational method[J]. 中国物理B, 2016, 25(1): 13105-013105.

Min Sun(孙敏), Shanying Wang(王山鹰), Dianwu Wang(王殿武), Chongyu Wang(王崇愚). New developments in the multiscale hybrid energy density computational method[J]. Chin. Phys. B, 2016, 25(1): 13105-013105.

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New developments in the multiscale hybrid energy density computational method

New developments in the multiscale hybrid energy density computational method

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