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DOE OSTI · 22657883

First-principle optimal local pseudopotentials construction via optimized effective potential method

Mi, Wenhui·Zhang, Shoutao·Wang, Yanchao·Ma, Yanming·Miao, Maosheng
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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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYCOMPUTER CALCULATIONSDENSITY FUNCTIONAL METHODELECTRIC POTENTIALSYNTHESIS

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Mi, Wenhui, Zhang, Shoutao, Wang, Yanchao, Ma, Yanming, Miao, Maosheng. 2016-04-07. First-principle optimal local pseudopotentials construction via optimized effective potential method. https://doi.org/10.1063/1.4944989

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