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Persistent URL http://purl.org/net/epubs/work/39624
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Record Id 39624
Title New ultra-soft pseudopotentials for the simulation of silicates
Abstract New ultra-soft pseudopotentials (USP's) for Si and O suitable for studies of silicate materials are reported. The performance of the new USP's in density functional calculations on a number of model systems is documented and compared both to observed properties and to those computed in highly converged all-electron calculations. The new USP's are significantly more reliable and accurate than those previously developed and widely distributed. With the new USP's computed structural parameters follow well establised trends with regard to local and gradient corrected treatments of exchange and correlation. The correct order of stability of the $\alpha$-quartz and sodalite structures is also reproduced although the energy difference is not in quantitative agreement with the all-electron calculations. A new Al USP is also generated and its performance in calculations on alpha-alumina documented. The importance of consistent treatments of exchange and correlation for core and valence electrons is established.
Organisation CCLRC , CSE , CSE-CMSG
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Language English (EN)
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Journal Article Mol Simul 28 (2002): 213. doi:10.1080/08927020290014349 2002