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https://hdl.handle.net/10316/4335
Title: | Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine | Authors: | Oliveira, Micael J. T. Nogueira, Fernando |
Keywords: | Pseudo-potential; Electronic structure; Density functional | Issue Date: | 2008 | Citation: | Computer Physics Communications. 178:7 (2008) 524-534 | Abstract: | We present a computer package designed to generate and test norm-conserving pseudo-potentials within Density Functional Theory. The generated pseudo-potentials can be either non-relativistic, scalar relativistic or fully relativistic and can explicitly include semi-core states. A wide range of exchange-correlation functionals is included.Program summary | URI: | https://hdl.handle.net/10316/4335 | DOI: | 10.1016/j.cpc.2007.11.003 | Rights: | openAccess |
Appears in Collections: | FCTUC Física - Artigos em Revistas Internacionais |
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filea8dbb50babd646fa9ec5715dde781148.pdf | 225.37 kB | Adobe PDF | View/Open |
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