The local pseudopotential (LPP) is an important component of orbital-free density functional theory, a promising large-scale simulation method that can maintain information on a material’s electron state. The LPP is usually extracted from solid-state density functional theory calculations, thereby it is difficult to assess its transferability to cases involving very different chemical environments. Here, we reveal a fundamental relation between the first-principles norm-conserving pseudopotential (NCPP) and the LPP. On the basis of this relationship, we demonstrate that the LPP can be constructed optimally from the NCPP for a large number of elements using the optimized effective potential method. Specially, our method provides a unified scheme for constructing and assessing the LPP within the framework of first-principles pseudopotentials. Our practice reveals that the existence of a valid LPP with high transferability may strongly depend on the element.
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7 April 2016
Research Article|
April 07 2016
First-principle optimal local pseudopotentials construction via optimized effective potential method Available to Purchase
Wenhui Mi
;
Wenhui Mi
1State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
2
Beijing Computational Science Research Center
, Beijing 100086, People’s Republic of China
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Shoutao Zhang;
Shoutao Zhang
1State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
2
Beijing Computational Science Research Center
, Beijing 100086, People’s Republic of China
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Yanchao Wang;
Yanchao Wang
a)
1State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
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Yanming Ma;
Yanming Ma
b)
1State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
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Maosheng Miao
Maosheng Miao
c)
2
Beijing Computational Science Research Center
, Beijing 100086, People’s Republic of China
3Department of Chemistry and Biochemistry,
California State University Northridge
, Northridge, California 91330, USA
4Materials Research Lab,
University of California Santa Barbara
, Santa Barbara, California 93110, USA
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Wenhui Mi
1,2
Shoutao Zhang
1,2
Yanchao Wang
1,a)
Yanming Ma
1,b)
Maosheng Miao
2,3,4,c)
1State Key Laboratory of Superhard Materials,
Jilin University
, Changchun 130012, People’s Republic of China
2
Beijing Computational Science Research Center
, Beijing 100086, People’s Republic of China
3Department of Chemistry and Biochemistry,
California State University Northridge
, Northridge, California 91330, USA
4Materials Research Lab,
University of California Santa Barbara
, Santa Barbara, California 93110, USA
a)
Electronic mail: [email protected]
b)
Electronic addresses: [email protected] and [email protected]
c)
Electronic mail: [email protected]
J. Chem. Phys. 144, 134108 (2016)
Article history
Received:
January 08 2016
Accepted:
March 02 2016
Citation
Wenhui Mi, Shoutao Zhang, Yanchao Wang, Yanming Ma, Maosheng Miao; First-principle optimal local pseudopotentials construction via optimized effective potential method. J. Chem. Phys. 7 April 2016; 144 (13): 134108. https://doi.org/10.1063/1.4944989
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