Analytic_biblio.bib

@Article{Ratcliff2013,
author ="Ratcliff, Laura E. and Haynes, Peter D.",
title  ="Ab initio calculations of the optical absorption spectra of C60-conjugated polymer hybrids",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2013",
volume  ="15",
issue  ="31",
pages  ="13024-13031",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C3CP52043A",
url  ="http://dx.doi.org/10.1039/C3CP52043A"
}

@article{PBE,
author = {Perdew,John P.  and Ernzerhof,Matthias  and Burke,Kieron },
title = {Rationale for mixing exact exchange with density functional approximations},
journal = {The Journal of Chemical Physics},
volume = {105},
number = {22},
pages = {9982-9985},
year = {1996},
doi = {10.1063/1.472933},
URL = { https://doi.org/10.1063/1.472933},
eprint = { https://doi.org/10.1063/1.472933}
}

@article {deltaTest2016,
	author = {Lejaeghere, Kurt and Bihlmayer, Gustav and Bj{\"o}rkman, Torbj{\"o}rn and Blaha, Peter and Bl{\"u}gel, Stefan and Blum, Volker and Caliste, Damien and Castelli, Ivano E. and Clark, Stewart J.
	and Dal Corso, Andrea and de Gironcoli, Stefano and Deutsch, Thierry and Dewhurst, John Kay and Di Marco, Igor and Draxl, Claudia and Du{\l}ak, Marcin and Eriksson, Olle and Flores-Livas, Jos{\'e} A.
	and Garrity, Kevin F. and Genovese, Luigi and Giannozzi, Paolo and Giantomassi, Matteo and Goedecker, Stefan and Gonze, Xavier and Gr{\r a}n{\"a}s, Oscar and Gross, E. K. U. and Gulans, Andris
	and Gygi, Fran{\c c}ois and Hamann, D. R. and Hasnip, Phil J. and Holzwarth, N. A. W. and Iu{\c s}an, Diana and Jochym, Dominik B. and Jollet, Fran{\c c}ois and Jones, Daniel and Kresse, Georg
	and Koepernik, Klaus and K{\"u}{\c c}{\"u}kbenli, Emine and Kvashnin, Yaroslav O. and Locht, Inka L. M. and Lubeck, Sven and Marsman, Martijn and Marzari, Nicola and Nitzsche, Ulrike
	and Nordstr{\"o}m, Lars and Ozaki, Taisuke and Paulatto, Lorenzo and Pickard, Chris J. and Poelmans, Ward and Probert, Matt I. J. and Refson, Keith and Richter, Manuel and Rignanese, Gian-Marco
	and Saha, Santanu and Scheffler, Matthias and Schlipf, Martin and Schwarz, Karlheinz and Sharma, Sangeeta and Tavazza, Francesca and Thunstr{\"o}m, Patrik and Tkatchenko, Alexandre
	and Torrent, Marc and Vanderbilt, David and van Setten, Michiel J. and Van Speybroeck, Veronique and Wills, John M. and Yates, Jonathan R. and Zhang, Guo-Xu and Cottenier, Stefaan},
	title = {Reproducibility in density functional theory calculations of solids},
	volume = {351},
	number = {6280},
	year = {2016},
	doi = {10.1126/science.aad3000},
	publisher = {American Association for the Advancement of Science},
	issn = {0036-8075},
	URL = {http://science.sciencemag.org/content/351/6280/aad3000},
	journal = {Science}
}

@inbook{casida1995,
author = {Casida, MARK E.},
title = {Time-Dependent Density Functional Response Theory for Molecules},
booktitle = {Recent Advances in Density Functional Methods},
pages = {155-192},
doi = {10.1142/9789812830586_0005},
publisher = {World Scientific},
year = {1995}
}

@article{runge1984,
  title = {Density-Functional Theory for Time-Dependent Systems},
  author = {Runge, Erich and Gross, E. K. U.},
  journal = {Phys. Rev. Lett.},
  volume = {52},
  issue = {12},
  pages = {997--1000},
  numpages = {0},
  year = {1984},
  month = {Mar},
  publisher = {American Physical Society}
}

@article{onida2002,
  title = {Electronic excitations: density-functional versus many-body Green's-function approaches},
  author = {Onida, Giovanni and Reining, Lucia and Rubio, Angel},
  journal = {Rev. Mod. Phys.},
  volume = {74},
  issue = {2},
  pages = {601--659},
  numpages = {0},
  year = {2002},
  month = {Jun},
  publisher = {American Physical Society}
}

@article{N2Casida2014,
title = "Corrigendum to “Wavelet-based linear-response time-dependent density-functional theory: Excited-states modeling of fluorescent compounds with UV–vis spectra calculations” [Chem. Phys. 402 (2012) 29] ",
journal = "Chemical Physics ",
volume = "436–437",
number = "",
pages = "63 - 64",
year = "2014",
note = "",
issn = "0301-0104",
doi = "https://doi.org/10.1016/j.chemphys.2014.01.001",
url = "http://www.sciencedirect.com/science/article/pii/S0301010414000111",
author = "Bhaarathi Natarajan and Luigi Genovese and Thierry Deutsch and Mark E. Casida"
}


@article{baroni2006,
  title = {Efficient Approach to Time-Dependent Density-Functional Perturbation Theory for Optical Spectroscopy},
  author = {Walker, Brent and Saitta, A. Marco and Gebauer, Ralph and Baroni, Stefano},
  journal = {Phys. Rev. Lett.},
  volume = {96},
  issue = {11},
  pages = {113001},
  numpages = {4},
  year = {2006},
  month = {Mar},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.96.113001},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.96.113001}
}

@article{baroni2008,
author = {Dario Rocca and Ralph Gebauer and Yousef Saad and Stefano Baroni},
title = {Turbo charging time-dependent density-functional theory with Lanczos chains},
journal = {The Journal of Chemical Physics},
volume = {128},
number = {15},
pages = {154105},
year = {2008},
doi = {10.1063/1.2899649}
}

@article{linlinKPM,
author = {Brabec, Jiri and Lin, Lin and Shao, Meiyue and Govind, Niranjan and Yang, Chao and Saad, Yousef and Ng, Esmond G.},
title = {Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT},
journal = {Journal of Chemical Theory and Computation},
volume = {11},
number = {11},
pages = {5197-5208},
year = {2015},
doi = {10.1021/acs.jctc.5b00887},
URL = {https://doi.org/10.1021/acs.jctc.5b00887},
eprint = {https://doi.org/10.1021/acs.jctc.5b00887}
}

@article{giustino2014,
  title = {Time-dependent density functional theory using atomic orbitals and the self-consistent Sternheimer equation},
  author = {H\"ubener, Hannes and Giustino, Feliciano},
  journal = {Phys. Rev. B},
  volume = {89},
  issue = {8},
  pages = {085129},
  numpages = {13},
  year = {2014},
  month = {Feb},
  publisher = {American Physical Society}
}

@article{giustino2012,
  title = {Dielectric screening in extended systems using the self-consistent Sternheimer equation and localized basis sets},
  author = {H\"ubener, Hannes and P\'erez-Osorio, Miguel A. and Ordej\'on, Pablo and Giustino, Feliciano},
  journal = {Phys. Rev. B},
  volume = {85},
  issue = {24},
  pages = {245125},
  numpages = {5},
  year = {2012},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.85.245125},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.85.245125}
}

@article{brabec2015,
title = "Efficient Algorithms for Estimating the Absorption Spectrum within Linear Response TDDFT",
author = "Jiri Brabec and Lin Lin and Meiyue Shao and Niranjan Govind and Chao Yang and Yousef Saad and G. Ng Esmond ",
year = "2015",
month = "11",
day = "10",
doi = "10.1021/acs.jctc.5b00887",
language = "English (US)",
volume = "11",
pages = "5197--5208",
journal = "Journal of Chemical Theory and Computation",
issn = "1549-9618",
publisher = "American Chemical Society",
number = "11",
}

@article{mahan1980,
  title = {Modified Sternheimer equation for polarizability},
  author = {Mahan, G. D.},
  journal = {Phys. Rev. A},
  volume = {22},
  issue = {5},
  pages = {1780--1785},
  numpages = {0},
  year = {1980},
  month = {Nov},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevA.22.1780},
  url = {https://link.aps.org/doi/10.1103/PhysRevA.22.1780}
}

@article{boffi2016,
author = {Nicholas M. Boffi and Manish Jain and Amir Natan},
title = {Asymptotic behavior and interpretation of virtual states: The effects of confinement and of basis sets},
journal = {The Journal of Chemical Physics},
volume = {144},
number = {8},
pages = {084104},
year = {2016}
}

@article{DebElecField,
  title = {Influence of an external electric field on the potential-energy surface of alkali-metal-decorated ${\mathrm{C}}_{60}$},
  author = {De, Deb Sankar and Saha, Santanu and Genovese, Luigi and Goedecker, Stefan},
  journal = {Phys. Rev. A},
  volume = {97},
  issue = {6},
  pages = {063401},
  numpages = {6},
  year = {2018},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevA.97.063401},
  url = {https://link.aps.org/doi/10.1103/PhysRevA.97.063401}
}

@Inbook{Wagner2012,
author="Wagner, Lucas O.
and Yang, Zeng-hui
and Burke, Kieron",
editor="Marques, Miguel A.L.
and Maitra, Neepa T.
and Nogueira, Fernando M.S.
and Gross, E.K.U.
and Rubio, Angel",
title="Exact Conditions and Their Relevance in TDDFT",
bookTitle="Fundamentals of Time-Dependent Density Functional Theory",
year="2012",
publisher="Springer Berlin Heidelberg",
address="Berlin, Heidelberg",
pages="101--123",
abstract="This chapter is devoted to exact conditions in time-dependent density functional theory. Many conditions have been derived for the exact ground-state density functional, and several have played crucial roles in the construction of popular approximations. We believe that the reliability of the most fundamental approximation of any density functional theory, the local density approximation (LDA), is due to the exact conditions that it satisfies. Improved approximations should satisfy at least those conditions that LDA satisfies, plus others. (Which others is part of the art of functional approximation).",
isbn="978-3-642-23518-4",
doi="10.1007/978-3-642-23518-4_5",
url="https://doi.org/10.1007/978-3-642-23518-4_5"
}

@article{BigDFT,
author = {Genovese,Luigi  and Neelov,Alexey  and Goedecker,Stefan  and Deutsch,Thierry  and Ghasemi,Seyed Alireza  and Willand,Alexander  and Caliste,Damien  and Zilberberg,Oded  and Rayson,Mark  and Bergman,Anders  and Schneider,Reinhold },
title = {Daubechies wavelets as a basis set for density functional pseudopotential calculations},
journal = {The Journal of Chemical Physics},
volume = {129},
number = {1},
pages = {014109},
year = {2008},
doi = {10.1063/1.2949547},

URL = {
        https://doi.org/10.1063/1.2949547

},
eprint = {
        https://doi.org/10.1063/1.2949547

}

}

@article{NLCCPSP,
author = {Willand,Alex  and Kvashnin,Yaroslav O.  and Genovese,Luigi  and Vázquez-Mayagoitia,Álvaro  and Deb,Arpan Krishna  and Sadeghi,Ali  and Deutsch,Thierry  and Goedecker,Stefan },
title = {Norm-conserving pseudopotentials with chemical accuracy compared to all-electron calculations},
journal = {The Journal of Chemical Physics},
volume = {138},
number = {10},
pages = {104109},
year = {2013},
doi = {10.1063/1.4793260},

URL = {
        https://doi.org/10.1063/1.4793260

},
eprint = {
        https://doi.org/10.1063/1.4793260

}

}

@article{bhaarathi,
title = "Wavelet-based linear-response time-dependent density-functional theory",
journal = "Chemical Physics",
volume = "402",
pages = "29 - 40",
year = "2012",
issn = "0301-0104",
doi = "https://doi.org/10.1016/j.chemphys.2012.03.024",
url = "http://www.sciencedirect.com/science/article/pii/S0301010412001437",
author = "Bhaarathi Natarajan and Luigi Genovese and Mark E. Casida and Thierry Deutsch and Olga N. Burchak and Christian Philouze and Maxim Y. Balakirev",
keywords = "Wavelets, LR-TD-DFT, Absorption spectra, Flugis"
}

@inbook{CasidaBook,
author = { M.E. Casida },
title = {Time-Dependent Density Functional Response Theory for Molecules},
booktitle = {Recent Advances in Density Functional Methods},
chapter = {},
pages = {155-192},
doi = {10.1142/9789812830586_0005},
abstract = { Abstract Time-dependent density-functional response theory (TD-DFRT) is presented from the point of view of quantum chemistry. The extension of density-functional theory (DFT) into the time-domain is reviewed from the point of view of Runge, Gross, and Kohn. The basic working equations of TD-DFRT are then derived in a form analogous to the time-dependent Hartree–Fock (TDHF) equations used for molecular calculations. This is the first practical formulation of TD-DFRT for molecular applications, and the equations are presented in a more general form than has been the case for either atoms or solids. In particular, the present TD-DFRT equations anticipate applications to open-shell molecules based on spin-unrestricted DFT equations with fractional occupation numbers, and are general enough to accept time-dependent exchange-correlation functionals beyond the adiabatic approximation. The use of auxiliary function techniques to eliminate the four-center integrals that arise in TD-DFRT is discussed. The simple example of H2 is used to illustrate the TD-DFRT method and its relationship to TDHF and to the usual ad hoc ΔSCF-based DFT treatment of excited states. The TD-DFRT method set forth here provides a powerful DFT technique for the calculation of such optical properties as dynamic polarizabilities and electronic excitation spectra, and can be readily extended to treat a number of other properties such as hyperpolarizabilities and intermolecular forces. }
}

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@Article{HeadGordon,
author ="Hait, Diptarka and Head-Gordon, Martin",
title  ="How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry",
journal  ="Phys. Chem. Chem. Phys.",
year  ="2018",
volume  ="20",
issue  ="30",
pages  ="19800-19810",
publisher  ="The Royal Society of Chemistry",
doi  ="10.1039/C8CP03569E",
url  ="http://dx.doi.org/10.1039/C8CP03569E",
abstract  ="Static polarizabilities are the first response of the electron density to electric fields{,} and are therefore important for predicting intermolecular and molecule-field interactions. They also offer a global measure of the accuracy of the treatment of excited states by density functionals in a formally exact manner. We have developed a database of benchmark static polarizabilities for 132 small species at equilibrium geometry{,} using coupled cluster theory through triple excitations (extrapolated to the complete basis set limit){,} for the purpose of developing and assessing density functionals. The performance of 60 popular and recent functionals are also assessed{,} which indicates that double hybrid functionals perform the best{,} having RMS relative errors in the range of 2.5–3.8%. Many hybrid functionals also give quite reasonable estimates with 4–5% RMS relative error. A few meta-GGAs like mBEEF and MVS yield performance comparable to hybrids{,} indicating potential for improved excited state predictions relative to typical local functionals. Some recent functionals however are found to be prone to catastrophic failure (possibly as a consequence of overparameterization){,} indicating a need for caution in applying these."
}