title: First-principle optimal local pseudopotentials construction via optimized effective potential method.
abstract: 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.
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China.
authors.forename: Wenhui
authors.initials: W
authors.lastname: Mi
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China.
authors.forename: Shoutao
authors.initials: S
authors.lastname: Zhang
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China.
authors.forename: Yanchao
authors.initials: Y
authors.lastname: Wang
authors.affiliation: State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China.
authors.forename: Yanming
authors.initials: Y
authors.lastname: Ma
authors.affiliation: Beijing Computational Science Research Center, Beijing 100086, People's Republic of China.
authors.forename: Maosheng
authors.initials: M
authors.lastname: Miao