We propose a simple scaling expression in reciprocal space for evaluating the ion–electron potential of crystalline solids. The expression replaces the long-range ion–electron potential with an equivalent localized charge distribution and corresponding boundary conditions on the unit cell. Given that no quadratic scaling structure factor is required—as used in traditional methods—the expression shows the inherent behavior, and is well suited to simulating large-scale systems within orbital-free density functional theory. The scheme is implemented in the ATLAS software package and benchmarked by using a solid Mg body-centered cubic lattice containing tens of thousands of atoms in the unit cell. The test results show that the method can efficiently simulate large scale crystals with high computational accuracy.
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14 November 2016
Research Article|
November 11 2016
scaling method to evaluate the ion–electron potential of crystalline solids
Xuecheng Shao;
Xuecheng Shao
a)
State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
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Wenhui Mi
;
Wenhui Mi
a)
State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
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Qiang Xu;
Qiang Xu
State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
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Yanchao Wang;
Yanchao Wang
b)
State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
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Yanming Ma
Yanming Ma
c)
State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
Search for other works by this author on:
Xuecheng Shao
a)
Wenhui Mi
a)
Qiang Xu
Yanchao Wang
b)
Yanming Ma
c)
State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
a)
X. Shao and W. Mi contributed equally to this work.
b)
Electronic mail: [email protected]
c)
Electronic mail: [email protected]
J. Chem. Phys. 145, 184110 (2016)
Article history
Received:
June 12 2016
Accepted:
October 25 2016
Citation
Xuecheng Shao, Wenhui Mi, Qiang Xu, Yanchao Wang, Yanming Ma; scaling method to evaluate the ion–electron potential of crystalline solids. J. Chem. Phys. 14 November 2016; 145 (18): 184110. https://doi.org/10.1063/1.4967319
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