New developments in the multiscale hybrid energy density computational method

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

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.

Keywords: hybrid energy density method weight parameters of site energy decomposition of electrostatic energy

Received: 17 November 2015
Accepted manuscript online:

PACS:	31.15.E-
	31.15.xv	(Molecular dynamics and other numerical methods)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2011CB606402 ) and the National Natural Science Foundation of China (Grant No. 51071091).

Corresponding Authors: Chongyu Wang
E-mail: cywang@mail.tsinghua.edu.cn

Cite this article:

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 2016 Chin. Phys. B 25 013105

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