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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
DOI: 10.1016/j.cpc.2007.11.003
Rights: openAccess
Appears in Collections:FCTUC Física - Artigos em Revistas Internacionais

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