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ref_df.bib
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ref_df.bib
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@Article{Dunlap00PCCP,
author ="Dunlap, Brett I.",
title ="Robust and variational fitting",
journal ="Phys. Chem. Chem. Phys.",
year ="2000",
volume ="2",
issue ="10",
pages ="2113--2116",
publisher ="The Royal Society of Chemistry",
doi ="10.1039/B000027M",
}
# def2 family
@article{Hellweg07TCA,
author = {Hellweg, Arnim and Hättig, Christof and Höfener, Sebastian and Klopper, Wim},
title = {Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn},
journal = {Theor. Chem. Acc.},
volume = {117},
pages = {587--597},
year = {2007},
doi = {10.1007/s00214-007-0250-5}
}
@article{Weigend98CPL,
author = {Weigend, Florian and Häser, Marco and Patzelt, Holger and Ahlrichs, Reinhart},
title = {RI-MP2: optimized auxiliary basis sets and demonstration of efficiency},
journal = {Chem. Phys. Lett.},
volume = {294},
pages = {143--152},
year = {1998},
doi = {10.1016/S0009-2614(98)00862-8}
}
# cc family
@article{Weigend02PCCP,
author = {Weigend, Florian},
title = {A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency},
journal = {Phys. Chem. Chem. Phys.},
volume = {4},
pages = {4285--4291},
year = {2002},
doi = {10.1039/B204199P}
}
# weigend J
@Article{Weigend06PCCP,
author ="Weigend, Florian",
title ="Accurate Coulomb-fitting basis sets for H to Rn",
journal ="Phys. Chem. Chem. Phys.",
year ="2006",
volume ="8",
issue ="9",
pages ="1057--1065",
publisher ="The Royal Society of Chemistry",
doi ="10.1039/B515623H",
}
# MDF
@article{Sun17JCP,
author = {Sun,Qiming and Berkelbach,Timothy C. and McClain,James D. and Chan,Garnet Kin-Lic },
title = {Gaussian and plane-wave mixed density fitting for periodic systems},
journal = {J. Chem. Phys.},
volume = {147},
number = {16},
pages = {164119},
year = {2017},
doi = {10.1063/1.4998644},
}
@article{Ye20arXiv,
title={Fast periodic Gaussian density fitting by range separation},
author={Ye, Hong-Zhou and Berkelbach, Timothy C.},
journal={arXiv preprint arXiv:2102.02989},
year={2021}
}
# CP2K
@article{Kuhne20JCP,
author = {K\"{u}hne,Thomas D. and Iannuzzi,Marcella and Del Ben,Mauro and Rybkin,Vladimir V. and Seewald,Patrick and Stein,Frederick and Laino,Teodoro and Khaliullin,Rustam Z. and Sch\"{u}tt,Ole and Schiffmann,Florian and Golze,Dorothea and Wilhelm,Jan and Chulkov,Sergey and Bani-Hashemian,Mohammad Hossein and Weber,Val\'{e}ry and Bor\v{s}tnik,Urban and Taillefumier,Mathieu and Jakobovits,Alice Shoshana and Lazzaro,Alfio and Pabst,Hans and M\"{u}ller,Tiziano and Schade,Robert and Guidon,Manuel and Andermatt,Samuel and Holmberg,Nico and Schenter,Gregory K. and Hehn,Anna and Bussy,Augustin and Belleflamme,Fabian and Tabacchi,Gloria and Gl\"{o}$\beta$,Andreas and Lass,Michael and Bethune,Iain and Mundy,Christopher J. and Plessl,Christian and Watkins,Matt and VandeVondele,Joost and Krack,Matthias and Hutter,J\"{u}rg },
title = {CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations},
journal = {J. Chem. Phys.},
volume = {152},
number = {19},
pages = {194103},
year = {2020},
doi = {10.1063/5.0007045},
}
# GPW
@article{VandeVondele05CPC,
title = "Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach",
journal = {Comput. Phys. Commun.},
volume = "167",
number = "2",
pages = "103 -- 128",
year = "2005",
issn = "0010-4655",
doi = "10.1016/j.cpc.2004.12.014",
author = {Joost VandeVondele and Matthias Krack and Fawzi Mohamed and Michele Parrinello and Thomas Chassaing and J\"{u}rg Hutter},
}