2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 | 2006 | 2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999 | 1997

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: 106 (Google scholar)

DOI: doi:10.1016/j.cpc.2007.11.003

Download

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}
}