This is an initial library of BibTex references for the fhi_aims_step plug-in for SEAMM,
generated automatically by the cookiecutter. You may wish to edit the first entry to correct some
of the information.

Add other references to the end of the file and add code in the plug-in to cite the references as
appropriate. This is done with code like this:

        self.references.cite(
            raw=self._bibliography['doi:10.1002/jcc.21224'],
            alias='packmol',
            module='packmol_step',
            level=1,
            note='The principle PACKMOL citation.'
        )

which is typically in the run() method of the plug-in.

The base node class in SEAMM automatically reads this list of references into a dictionary in
self._bibliography with the key being the key of the BibTex entry -- usually the name on the
first line of the entry after the 'article' or 'misc' (for software) keyword.

See the documentation for the Reference Handler for the other arguments to cite().

# End of initial comments #

# This is the citation for this plug-in, generated and used automatically.
# You might need to edit the author, address, etc. The month, year and version fields
# are automatically filled in with information about current version of the plug-in.
# This is handled in seamm/nody.py, the run() method.

@Misc{fhi_aims_step,
	author = {Paul Saxe},
	title = {Fhi Aims plug-in for SEAMM},
	month = {$month},
	year = {$year},
	organization = {molssi-seamm},
	url = {https://github.com/molssi-seamm/fhi_aims_step },
	address = {USA},
	version = {$version}
}

@article{BLUM20092175,
title = {Ab initio molecular simulations with numeric atom-centered orbitals},
journal = {Computer Physics Communications},
volume = {180},
number = {11},
pages = {2175-2196},
year = {2009},
issn = {0010-4655},
doi = {https://doi.org/10.1016/j.cpc.2009.06.022},
url = {https://www.sciencedirect.com/science/article/pii/S0010465509002033},
author = {Volker Blum and Ralf Gehrke and Felix Hanke and Paula Havu and Ville Havu and Xinguo Ren and Karsten Reuter and Matthias Scheffler},
keywords = { molecular simulations, Density-functional theory, Atom-centered basis functions, Hartree–Fock, MP2, O() DFT,  self-energy},
}

@article{YU2018267,
title = {ELSI: A unified software interface for Kohn–Sham electronic structure solvers},
journal = {Computer Physics Communications},
volume = {222},
pages = {267-285},
year = {2018},
issn = {0010-4655},
doi = {https://doi.org/10.1016/j.cpc.2017.09.007},
url = {https://www.sciencedirect.com/science/article/pii/S0010465517302941},
author = {Victor Wen-zhe Yu and Fabiano Corsetti and Alberto García and William P. Huhn and Mathias Jacquelin and Weile Jia and Björn Lange and Lin Lin and Jianfeng Lu and Wenhui Mi and Ali Seifitokaldani and Álvaro Vázquez-Mayagoitia and Chao Yang and Haizhao Yang and Volker Blum},
keywords = {Density-functional theory, Kohn–Sham eigenvalue problem, Parallel computing},
}

@article{HAVU20098367,
title = {Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions},
journal = {Journal of Computational Physics},
volume = {228},
number = {22},
pages = {8367-8379},
year = {2009},
issn = {0021-9991},
doi = {https://doi.org/10.1016/j.jcp.2009.08.008},
url = {https://www.sciencedirect.com/science/article/pii/S0021999109004458},
author = {V. Havu and V. Blum and P. Havu and M. Scheffler},
keywords = {Electronic structure theory, Density functional theory, Atom-centered basis functions, Numerical integration grid, Spatial partitioning},
}