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@article{Schirmer1983,
author = {Schirmer, J. and Cederbaum, L. S. and Walter, O.},
title = {{New approach to the one-particle Green's function for finite Fermi systems}},
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volume = {28},
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}


@article{Schirmer1998,
author = {Schirmer, J. and Trofimov, A. B. and Stelter, G.},
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@article{Trofimov2005,
author = {Trofimov, A. B. and Schirmer, J.},
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}


@article{Banerjee2019,
author = {Banerjee, S. and Sokolov, A. Yu.},
title = {{Third-order algebraic diagrammatic construction theory for electron attachment and ionization energies: Conventional and Green's function implementation}},
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month = dec,
publisher = {AIP Publishing LLC},
doi = {10.1063/1.5131771},
}


@article{Banerjee2021,
author = {Banerjee, S. and Sokolov, A. Yu.},
title = {{Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs}},
journal = {J. Chem. Phys.},
year = {2021},
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number = {7},
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month = jan,
publisher = {AIP Publishing LLC},
doi = {10.1063/5.0040317},
}

@article{Oana2007,
author = {Oana, C. M. and Krylov, A. I.},
title = {{Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples}},
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month = dec,
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}
@article{Backhouse2020a,
  title   = {Wave Function Perspective and Efficient Truncation of Renormalized Second-Order Perturbation Theory},
  author  = {Backhouse, Oliver J. and Nusspickel, Max and Booth, George H.},
  journal = {J. Chem. Theory Comput.},
  volume  = {16},
  number  = {2},
  pages   = {1090-1104},
  year    = {2020},
  doi     = {10.1021/acs.jctc.9b01182}
}

@article{Backhouse2020b,
author  = {Backhouse, Oliver J. and Booth, George H.},
title   = {Efficient Excitations and Spectra within a Perturbative Renormalization Approach},
  journal = {J. Chem. Theory Comput.},
volume  = {16},
number  = {10},
pages   = {6294-6304},
year    = {2020},
doi     = {10.1021/acs.jctc.0c00701},
}
@article{Osamura1987,
  title     = {Generalization of analytic energy derivatives for configuration interaction wave functions},
  author    = {Osamura, Y. and Yamaguchi, Y. and Schaefer III, H. F.},
  journal   = {Theoret. Chim. Acta},
  volume    = {72},
  number    = {2},
  pages     = {71},
  year      = {1987},
  publisher = {Springer},
  doi       = {10.1007/BF00528133}
}
@inbook{Yamaguchi2011,
  author    = {Yamaguchi, Y. and Schaefer III, H. F.},
  editor    = {Quack, M. and Merkt, F.},
  publisher = {John Wiley & Sons, Ltd.},
  title     = {Analytic Derivative Methods in Molecular Electronic Structure Theory: A New Dimension to Quantum Chemistry and its Applications to Spectroscopy},
  booktitle = {Handbook of High‐resolution Spectroscopy},
  chapter   = {Fundamentals and Theory},
  pages     = {325},
  year      = {2011},
  doi       = {10.1002/9780470749593.hrs006}
}
@article{Knowles1984,
author = {Knowles, P. J. and Handy, N. C.},
title = {A new determinant-based full configuration interaction method},
journal = {Chem. Phys. Lett.},
volume = {111},
number = {4},
pages = {315},
year = {1984},
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}
@book{SzaOst2012ci,
  title={Modern quantum chemistry: introduction to advanced electronic structure theory},
  author={Szabo, Attila and Ostlund, Neil S},
  year={2012},
  publisher={Courier Corporation}
}
@inbook{Helgaker2000ci,
author = {Helgaker, T. and J\o{}rgensen, P. and Olsen, J.},
title = {Configuration-Interaction Theory},
booktitle = {Molecular Electronic‐Structure Theory},
publisher = {John Wiley & Sons, Ltd},
chapter = {11},
pages = {523},
year = {2000},
doi = {10.1002/9781119019572.ch11},
}

@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}
}


@article{Weigend02JCP,
    author = {Weigend, Florian and Köhn, Andreas and Hättig, Christof},
    title = {Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations},
    journal = {J. Chem. Phys.},
    volume = {116},
    pages = {3175--3183},
    year = {2002},
    doi = {10.1063/1.1445115}
}


# 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}
}


%
@article{McClain17JCTC,
    author = {McClain, James and Sun, Qiming and Chan, Garnet Kin-Lic and Berkelbach, Timothy C.},
    title = {Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids},
    journal = {J. Chem. Theory Comput.},
    volume = {13},
    number = {3},
    pages = {1209--1218},
    year = {2017},
    doi = {10.1021/acs.jctc.7b00049},
}



# 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},
}
@article{HohKoh1964,
  title={{Inhomogeneous Electron Gas}},
  author={Hohenberg, P. and Kohn, W.},
  journal={Phys. Rev.},
  volume={136},
  pages={B864},
  year={1964},
}

@article{KohSha1965,
  title={{Self-Consistent Equations Including Exchange and Correlation Effects}},
  author={Kohn, W. and Sham, L. J.},
  journal={Phys. Rev.},
  volume={140},
  pages={A1133},
  year={1965},
}

@article{perdew_jacobs_ladder_aip_conf_proc_2001,
  author = {Perdew, J. P. and Schmidt, K.},
  title = {{Jacob's Ladder of Density Functional Approximations for the Exchange-Correlation Energy}},
  journal = {AIP Conf. Proc.},
  year = {2001},
  volume = {577},
  pages = {1},
}

@article{lehtola_libxc_softwarex_2018,
  title={{Recent Developments in LIBXC — a Comprehensive Library of Functionals for Density Functional Theory}},
  author={Lehtola, S. and Steigemann, C. and Oliveira, M. J. T. and Marques, M. A. L.},
  journal={SoftwareX},
  volume={7},
  pages={1},
  year={2018},
}

@article{ekstroem_xcfun_jctc_2010,
  title={{Arbitrary-Order Density Functional Response Theory from Automatic Differentiation}},
  author={Ekstr{\"o}m, U. and Visscher, L. and Bast, R. and Thorvaldsen, A. J. and Ruud, K.},
  journal={J. Chem. Theory Comput.},
  volume={6},
  pages={1971},
  year={2010},
}

@article{DFTD3,
  title={{A Consistent and Accurate {\textit{ab initio}} Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu}},
  author={Grimme, S. and Antony, J. and Ehrlich, S. and Krieg, H.},
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  year={2010},
}

@ARTICLE{vydrov_voorhis_vv10_functional_jcp_2010,
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  volume = {133},
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}

@article{GKS,
  title={{Generalized Kohn-Sham Schemes and the Band-Gap Problem}},
  author={Seidl, A and G{\"o}rling, A. and Vogl, P. and Majewski, J. A. and Levy, M.},
  journal={Phys. Rev. B},
  volume={53},
  pages={3764},
  year={1996},
}
@article{giustino2017eph,
  title={Electron-phonon interactions from first principles},
  author={Giustino, Feliciano},
  journal={Rev. Mod. Phys.},
  volume={89},
  pages={015003},
  year={2017},
  publisher={APS}
}
@article{Zhu2021,
  title={All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems},
  author={Zhu, Tianyu and Chan, Garnet Kin-Lic},
  journal={J. Chem. Theory Comput.},
  volume={17},
  number={2},
  pages={727--741},
  year={2021},
  publisher={ACS Publications}
}
@Article{Lowdin50,
  Title                    = {On the {Non}-{Orthogonality} {Problem} {Connected} with the {Use} of {Atomic} {Wave} {Functions} in the {Theory} of {Molecules} and {Crystals}},
  Author                   = {L\"owdin, Per-Olov},
  Journal                  = {J. Chem. Phys.},
  Year                     = {1950},
  Number                   = {3},
  Pages                    = {365},
  Volume                   = {18}
}

@Article{Sun14qmmm,
  Title                    = {Exact and Optimal Quantum Mechanics/Molecular Mechanics Boundaries},
  Author                   = {Sun, Qiming and Chan, Garnet Kin-Lic},
  Journal                  = {J. Chem. Theory Comput.},
  Year                     = {2014},
  Pages                    = {3784},
  Volume                   = {10},
}

@Article{Reed85,
  Title                    = {Natural Population Analysis},
  Author                   = {Reed, Alan E. and Weinstock, Robert B. and Weinhold, Frank},
  Journal                  = {J. Chem. Phys.},
  Year                     = {1985},
  Number                   = {2},
  Pages                    = {735--746},
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}

@Article{Knizia13IAO,
  Title                    = {Intrinsic {Atomic} {Orbitals}: {An} {Unbiased} {Bridge} between {Quantum} {Theory} and {Chemical} {Concepts}},
  Author                   = {Knizia, Gerald},
  Journal                  = {J. Chem. Theory Comput.},
  Year                     = {2013},
  Number                   = {11},
  Pages                    = {4834--4843},
  Volume                   = {9},
}

@Article{Foster60,
  Title                    = {Canonical {Configurational} {Interaction} {Procedure}},
  Author                   = {Foster, J. M. and Boys, S. F.},
  Journal                  = {Rev. Mod. Phys.},
  Year                     = {1960},
  Number                   = {2},
  Pages                    = {300--302},
  Volume                   = {32},
}

@Article{Pipek98,
  Title                    = {A Fast Intrinsic Localization Procedure Applicable for Ab-initio and Semiempirical Linear Combination of Atomic Orbital Wave Functions},
  Author                   = {Pipek, J\'anos and Mezey, Paul G.},
  Journal                  = {J. Chem. Phys.},
  Year                     = {1998},
  Number                   = {9},
  Pages                    = {4916},
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@Article{Edmiston63,
  Title                    = {Localized {Atomic} and {Molecular} {Orbitals}},
  Author                   = {Edmiston, Clyde and Ruedenberg, Klaus},
  Journal                  = {Rev. Mod. Phys.},
  Year                     = {1963},
  Number                   = {3},
  Pages                    = {457--464},
  Volume                   = {35},
}

@article{Lehtola14PM,
  title={Pipek--Mezey Orbital Localization Using Various Partial Charge Estimates},
  author={Lehtola, Susi and J{\'o}nsson, Hannes},
  journal={Journal of chemical theory and computation},
  volume={10},
  number={2},
  pages={642--649},
  year={2014},
  publisher={ACS Publications}
}

@Article{Marzari97,
  Title                    = {{Maximally Localized Generalized Wannier
	  Functions for Composite Energy Bands}},
  Author                   = {N. Marzari and D. Vanderbilt},
  Journal                  = {Phys. Rev. B},
  Year                     = {1997},
  Number                   = {20},
  Pages                    = {12847--12865},
  Volume                   = {56},
}

@article{Aquilante06,
  author = {Aquilante, Francesco  and Bondo Pedersen, Thomas  and S\'{a}nchez de Mer\'{a}s, Alfredo  and Koch, Henrik},
  title = {Fast noniterative orbital localization for large molecules},
  journal = {J. Chem. Phys.},
  volume = {125},
  number = {17},
  pages = {174101},
  year = {2006},
  doi = {10.1063/1.2360264},
}
@book{Helgaker2013,
  author    = {Helgaker, Trygve and Jorgensen, Poul and Olsen, Jeppe},
  isbn      = {9781118531471},
  publisher = {Wiley},
  title     = {{Molecular Electronic-Structure Theory}},
  year      = {2013}
}
@misc{esqc,
  title = {ESQC Lectures 2019},
  url   = {http://www.esqc.org/?page=lectures}
}
@article{Sun2017,
  abstract = {We present a new second order complete active space self-consistent field implementation to converge wavefunctions for both large active spaces and large atomic orbital (AO) bases. Our algorithm decouples the active space wavefunction solver from the orbital optimization in the microiterations, and thus may be easily combined with various modern active space solvers. We also introduce efficient approximate orbital gradient and Hessian updates, and step size determination. We demonstrate its capabilities by calculating the low-lying states of the Fe(II)-porphine complex with modest resources using a density matrix renormalization group solver in a CAS(22,. 27) active space and a 3000 AO basis.},
  arxivid  = {1610.08394},
  author   = {Sun, Qiming and Yang, Jun and Chan, Garnet Kin-lic Lic},
  doi      = {10.1016/j.cplett.2017.03.004},
  eprint   = {1610.08394},
  file     = {:Users/jsmith/Library/Application Support/Mendeley Desktop/Downloaded/Sun, Yang, Chan - 2017 - A general second order complete active space self-consistent-field solver for large-scale systems.pdf:pdf;:Users/jsmith/Library/Application Support/Mendeley Desktop/Downloaded/Sun, Yang, Chan - 2017 - A general second order complete active space self-consistent-field solver for large-scale systems(2).pdf:pdf;:Users/jsmith/Library/Application Support/Mendeley Desktop/Downloaded/Sun, Yang, Chan - 2017 - A general second order complete active space self-consistent-field solver for large-scale systems(3).pdf:pdf},
  issn     = {00092614},
  journal  = {Chemical Physics Letters},
  keywords = {AO-driven,DMRG-CASSCF,Fe(II)-porphine,Second order CASSCF,ao-driven,dmrg-casscf,second order casscf},
  pages    = {291--299},
  title    = {{A general second order complete active space self-consistent-field solver for large-scale systems}},
  volume   = {683},
  year     = {2017}
}
@article{Handy1985,
  title   = {The Elimination of Singularities in Derivative Calculations},
  journal = {Chem. Phys. Lett.},
  number  = {2},
  pages   = {151},
  year    = {1985},
  issn    = {0009-2614},
  doi     = {10.1016/0009-2614(85)87031-7},
  author  = {Handy, N. C. and Amos, R. D. and Gaw, J. F. and Rice, J. E. and Simandiras, E. D.}
}
@article{Moller1934,
  title     = {Note on an Approximation Treatment for Many-Electron Systems},
  author    = {M\o{}ller, C. and Plesset, M. S.},
  journal   = {Phys. Rev.},
  volume    = {46},
  pages     = {618},
  year      = {1934},
  month     = {Oct},
  publisher = {American Physical Society},
  doi       = {10.1103/PhysRev.46.618}
}
@article{Pople1979,
  author  = {Pople, J. A. and Krishnan, R. and Schlegel, H. B. and Binkley, J. S.},
  title   = {Derivative Studies in Hartree-Fock and Møller-Plesset Theories},
  journal = {Int. J. Quantum Chem.},
  volume  = {16},
  pages   = {225},
  doi     = {10.1002/qua.560160825},
  year    = {1979}
}
@inbook{Yamaguchi2011m,
  author    = {Yamaguchi, Y. and Schaefer III, H. F.},
  editor    = {Quack, M. and Merkt, F.},
  publisher = {John Wiley & Sons, Ltd.},
  title     = {Analytic Derivative Methods in Molecular Electronic Structure Theory: A New Dimension to Quantum Chemistry and its Applications to Spectroscopy},
  booktitle = {Handbook of High‐resolution Spectroscopy},
  chapter   = {Fundamentals and Theory},
  pages     = {325},
  year      = {2011},
  doi       = {10.1002/9780470749593.hrs006}
}@article{Angeli2001NEVPT,
  title={Introduction of n-electron valence states for multireference perturbation theory},
  author={Angeli, Celestino and Cimiraglia, Renzo and Evangelisti, S and Leininger, T and Malrieu, J-P},
  journal={J. Chem. Phys.},
  volume={114},
  number={23},
  pages={10252--10264},
  year={2001},
  publisher={American Institute of Physics},
  doi={10.1063/1.1361246}
}
@article{Angeli2001SCNEVPT,
  title={N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant},
  author={Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
  journal={Chem. Phys. Lett.},
  volume={350},
  number={3-4},
  pages={297--305},
  year={2001},
  publisher={Elsevier},
  doi={10.1016/S0009-2614(01)01303-3}
}
@article{Angeli2002,
  title={n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants},
  author={Angeli, Celestino and Cimiraglia, Renzo and Malrieu, Jean-Paul},
  journal={J. Chem. Phys.},
  volume={117},
  number={20},
  pages={9138--9153},
  year={2002},
  publisher={American Institute of Physics},
  doi={10.1063/1.1515317}
}
@article{Guo2016,
  title={N-electron valence state perturbation theory based on a density matrix renormalization group reference function, with applications to the chromium dimer and a trimer model of poly (p-phenylenevinylene)},
  author={Guo, Sheng and Watson, Mark A and Hu, Weifeng and Sun, Qiming and Chan, Garnet Kin-Lic},
  journal={J. Chem. Theory Comput.},
  volume={12},
  number={4},
  pages={1583--1591},
  year={2016},
  publisher={ACS Publications},
  doi={10.1021/acs.jctc.5b01225}
}@article{Paier2005,
author = {Paier,Joachim  and Hirschl,Robin  and Marsman,Martijn  and Kresse,Georg },
title = {The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set},
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volume = {122},
number = {23},
pages = {234102},
year = {2005},
doi = {10.1063/1.1926272},
}

@article{Spencer2008,
  title = {Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential},
  author = {Spencer, James and Alavi, Ali},
  journal = {Phys. Rev. B},
  volume = {77},
  issue = {19},
  pages = {193110},
  numpages = {4},
  year = {2008},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.77.193110},
}

@article{Broqvist2009,
  title = {Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels},
  author = {Broqvist, Peter and Alkauskas, Audrius and Pasquarello, Alfredo},
  journal = {Phys. Rev. B},
  volume = {80},
  issue = {8},
  pages = {085114},
  numpages = {13},
  year = {2009},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.80.085114},
}


@article{Sundararaman2013,
  title = {Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems},
  author = {Sundararaman, Ravishankar and Arias, T. A.},
  journal = {Phys. Rev. B},
  volume = {87},
  issue = {16},
  pages = {165122},
  numpages = {13},
  year = {2013},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.87.165122},
}

@book{SzaOst2012,
  title={Modern quantum chemistry: introduction to advanced electronic structure theory},
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