PSEUDOPOTENTIALS

Local pseudopotential is a crucial ingredient in OF-DFT for two reasons: (1) The use of pseudopotential method can much smooth the distribution of valence electron density, which can improve the performance of a variety KEDFs. (2) The orbital-based various nonlocal pseudopotentials can not be adopted in the OF-DFT directly, since the lack of orbitals in OF-DFT.


We have reveal a fundamental relation between the first-principles norm-conserving pseudopotential (NCPP) and the Local pseudopotential. 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. Our practice reveals that the existence of a valid LPP with high transferability strongly depend on the element. The procedure of generating these OEPPs and their quality have been discussed in detail on [OEPP paper link]


Our OEPPs are generated using the LDA exchange-correlation functional (Perdew-Zunger-Ceperley-Alder) and the GGA exchange-correlation functional (Perdew-Burke-Ernzerhof) with no spin-polarization and are available in two Ready-to-use OEPP versions: the Unified Pseudopotential Format (UPF), and RECPOT formant (can be used in CASTEP). If the special requirements for the OEPP (eg. formants, XC functionals, non-linear core-valence correlations...), PLEASE contact us


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