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Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using APE, the Atomic Pseudo-potentials Engine

Authors: Micael Oliveira, and Fernando Nogueira

Ref.: Computer Physics Communications 178, 524-534 (2008)

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.

Citations: 113 (Google scholar)

DOI: doi:10.1016/j.cpc.2007.11.003

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Bibtex:

@article{Oliveira_2008,
	doi = {10.1016/j.cpc.2007.11.003},
	url = {https://doi.org/10.1016%2Fj.cpc.2007.11.003},
	year = 2008,
	month = {apr},
	publisher = {Elsevier {BV}},
	volume = {178},
	number = {7},
	pages = {524--534},
	author = {Micael J.T. Oliveira and Fernando Nogueira},
	title = {Generating relativistic pseudo-potentials with explicit incorporation of semi-core states using {APE}, the Atomic Pseudo-potentials Engine},
	journal = {Computer Physics Communications}
}