master.bib

@article{hart2005evolutionary,
  title={Evolutionary approach for determining first-principles hamiltonians},
  author={Hart, Gus LW and Blum, Volker and Walorski, Michael J and Zunger, Alex},
  journal={Nature materials},
  volume={4},
  number={5},
  pages={391--394},
  year={2005},
  publisher={Nature Publishing Group}
}


@misc{pozdnyakov2020completeness,
    title={On the Completeness of Atomic Structure Representations},
    author={Sergey N. Pozdnyakov and Michael J. Willatt and Albert P. Bartók and Christoph Ortner and Gábor Csányi and Michele Ceriotti},
    year={2020},
    eprint={2001.11696},
    archivePrefix={arXiv},
    primaryClass={physics.chem-ph}
}

@article{morgan2019generalized,
  title={Generalized Regular $k$-point Generation on the Fly},
  author={Morgan, Wiley S and Christensen, John and Hamilton, Parker and Jorgensen, Jeremy J and Campbell, Branton and Forcade, Rodney W and Hart, Gus LW},
  journal={to be submitted},
  year={2019}
}

@article{hart2018robust,
  title={A robust algorithm for $ k $-point grid generation and symmetry reduction},
  author={Hart, Gus LW and Jorgensen, Jeremy J and Morgan, Wiley S and Forcade, Rodney W},
  journal={arXiv preprint arXiv:1809.10261},
  year={2018}
}

@article{gubaev2019accelerating,
  title={Accelerating high-throughput searches for new alloys with active learning of interatomic potentials},
  author={Gubaev, Konstantin and Podryabinkin, Evgeny V and Hart, Gus LW and Shapeev, Alexander V},
  journal={Computational Materials Science},
  volume={156},
  pages={148--156},
  year={2019},
  publisher={Elsevier}
}

@article{hicks2018aflow,
  title={AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals},
  author={Hicks, David and Oses, Corey and Gossett, Eric and Gomez, Geena and Taylor, Richard H and Toher, Cormac and Mehl, Michael J and Levy, Ohad and Curtarolo, Stefano},
  journal={Acta Crystallogr. A},
  volume={74},
  number={3},
  pages={184--203},
  year={2018},
  publisher={Wiley Online Library}
}


@article{weideman2002numerical,
  title={Numerical integration of periodic functions: A few examples},
  author={Weideman, J Andr{\'e} C},
  journal={The American mathematical monthly},
  volume={109},
  number={1},
  pages={21--36},
  year={2002},
  publisher={JSTOR},
  comment = {By smooth, periodic functions over single period, I think he really means that they have a Fourier series that is converges fast.}
}

@article{hart2008algorithm,
  title={Algorithm for generating derivative structures},
  author={Hart, Gus LW and Forcade, Rodney W},
  journal={Phys. Rev. B},
  volume={77},
  number={22},
  pages={224115},
  year={2008},
  publisher={APS},
  altLabel={enum1}
}

@article{morgan2018efficiency,
  title={Efficiency of Generalized Regular k-point Grids},
  author={Morgan, Wiley S and Jorgensen, Jeremy J and Hess, Bret C and Hart, Gus LW},
  journal={Comput. Mater. Sci},
  volume={153},
  pages={424--430},
  publisher={Elsevier},
  year={2018},
  month = {October}
}

@article{baldereschi1973mean,
  title = {Mean-Value Point in the Brillouin Zone},
  author = {Baldereschi, A.},
  journal = {Phys. Rev. B},
  volume = {7},
  issue = {12},
  pages = {5212--5215},
  numpages = {4},
  year = {1973},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.7.5212},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.7.5212}
}

@article{chadi1973special,
  title = {Special Points in the Brillouin Zone},
  author = {Chadi, D. J. and Cohen, Marvin L.},
  journal = {Phys. Rev. B},
  volume = {8},
  issue = {12},
  pages = {5747--5753},
  numpages = {7},
  year = {1973},
  month = {Dec},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.8.5747},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.8.5747}
}

@article{monkhorst1976special,
  title = {Special points for Brillouin-zone integrations},
  author = {Monkhorst, Hendrik J. and Pack, James D.},
  journal = {Phys. Rev. B},
  volume = {13},
  issue = {12},
  pages = {5188--5192},
  numpages = {5},
  year = {1976},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.13.5188},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.13.5188}
}

@article{froyen1989brillouin,
  title = {Brillouin-zone integration by Fourier quadrature: Special
                  points for superlattice and supercell calculations},
  author = {Froyen, Sverre},
  journal = {Phys. Rev. B},
  volume = {39},
  issue = {5},
  pages = {3168--3172},
  numpages = {5},
  year = {1989},
  month = {Feb},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.39.3168},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.39.3168}
}

@article{moreno1992optimal,
  title = {Optimal meshes for integrals in real- and reciprocal-space
                  unit cells},
  author = {Moreno, Juana and Soler, Jos\'e M.},
  journal = {Phys. Rev. B},
  volume = {45},
  issue = {24},
  pages = {13891--13898},
  numpages = {8},
  year = {1992},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.45.13891},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.45.13891}
}

@article{wisesa2016efficient,
  title = {Efficient generation of generalized {M}onkhorst-{P}ack grids
                  through the use of informatics},
  author = {Wisesa, Pandu and McGill, Kyle A. and Mueller, Tim},
  journal = {Phys. Rev. B},
  volume = {93},
  issue = {15},
  pages = {155109},
  numpages = {10},
  year = {2016},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.93.155109},
  url = {http://link.aps.org/doi/10.1103/PhysRevB.93.155109}
}

@article{methfessel1989high,
  title={High-precision sampling for Brillouin-zone integration in metals},
  author={Methfessel, MPAT and Paxton, AT},
  journal={Phys. Rev. B},
  volume={40},
  number={6},
  pages={3616},
  year={1989},
  publisher={American Physical Society}
}

@phdthesis{marzari1996ab,
  title={Ab-initio molecular dynamics for metallic systems},
  author={Marzari, Nicola},
  year={1996},
  school={University of Cambridge}
}

@article{blochl1994improved,
  title={Improved tetrahedron method for Brillouin-zone integrations},
  author={Bl{\"o}chl, Peter E and Jepsen, Ove and Andersen, Ole Krogh},
  journal={Phys. Rev. B},
  volume={49},
  number={23},
  pages={16223},
  year={1994},
  publisher={APS}
}

@article{kresse1993ab,
  title={Ab initio molecular dynamics for liquid metals},
  author={Kresse, Georg and Hafner, J{\"u}rgen},
  journal={Phys Rev B},
  volume={47},
  number={1},
  pages={558},
  year={1993},
  publisher={APS}
}

@article{nguyen2009low,
  title={Low-dimensional lattice basis reduction revisited},
  author={Nguyen, Phong Q and Stehl{\'e}, Damien},
  journal={ACM Transactions on Algorithms (TALG)},
  volume={5},
  number={4},
  pages={46},
  year={2009},
  publisher={ACM},
  comment={This paper explains how to Minkowski reduce a lattice basis.}
}

@phdthesis{storjohann1994computation,
  title={Computation of Hermite and Smith normal forms of matrices},
  author={Storjohann, Arne},
  year={1994},
  school={Citeseer}
}

% Here are some references for the Ag-Pd with Alex, Gabor, Conrad
@article{savitskii1961kurnakov,
  title={Kurnakov phases in the palladium--silver system},
  author={Savitskii, EM and Pravoverov, NL},
  journal={Russ J Inorg Chem},
  volume={6},
  pages={253--254},
  year={1961},
  comment={This paper shows that electrical conductivity, thermal coefficient, and several
  other things I didn't take time to understand, have concentration dependence that indicates
  more than just a solid solution for this system. XRD didn't work because they claim it's too
   hard to tell Ag and Pd apart (similar scattering factors). No idea what the authors mean
   by Kurnakov phases. Cited literature is really old and not sure it contains claims of ordering.
  There are 16 citing articles (google scholar).}
}

% Crystal structure prediction papers from the blind test workshop.
@article{lommerse2000test,
  title={A test of crystal structure prediction of small organic molecules},
  author={Lommerse, Jos PM and Motherwell, WD Sam and Ammon, Herman L and Dunitz, Jack D and Gavezzotti, Angelo and Hofmann, Detlef WM and Leusen, Frank JJ and Mooij, Wijnand TM and Price, Sarah L and Schweizer, Bernd and others},
  journal={Acta Crystallographica Section B: Structural Science},
  volume={56},
  number={4},
  pages={697--714},
  year={2000},
  publisher={International Union of Crystallography},
  comment={The first paper from the blind test workshop in which crystal structures predictions faired poorly.}
}

@article{motherwell2002crystal,
  title={Crystal structure prediction of small organic molecules: a second blind test},
  author={Motherwell, WD Sam and Ammon, Herman L and Dunitz, Jack D and Dzyabchenko, Alexander and Erk, Peter and Gavezzotti, Angelo and Hofmann, Detlef WM and Leusen, Frank JJ and Lommerse, Jos PM and Mooij, Wijnand TM and others},
  journal={Acta Crystallographica Section B: Structural Science},
  volume={58},
  number={4},
  pages={647--661},
  year={2002},
  publisher={International Union of Crystallography},
  comment={The second paper from the blind test workshop in which crystal structures predictions faired poorly.}
}

@article{day2005third,
  title={A third blind test of crystal structure prediction},
  author={Day, GM and Motherwell, WDS and Ammon, HL and Boerrigter, SXM and Della Valle, RG and Venuti, E and Dzyabchenko, A and Dunitz, Jack D and Schweizer, Bernd and Van Eijck, BP and others},
  journal={Acta Crystallographica Section B: Structural Science},
  volume={61},
  number={5},
  pages={511--527},
  year={2005},
  publisher={International Union of Crystallography},
  comment={The second paper from the blind test workshop in which crystal structures were crystal structures predictions faired poorly.}
}

@article{day2009significant,
  title={Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test},
  author={Day, Graeme M and Cooper, Timothy G and Cruz-Cabeza, Aurora J and Hejczyk, Katarzyna E and Ammon, Herman L and Boerrigter, Stephan XM and Tan, Jeffrey S and Della Valle, Raffaele G and Venuti, Elisabetta and Jose, Jovan and others},
  journal={Acta Crystallographica Section B: Structural Science},
  volume={65},
  number={2},
  pages={107--125},
  year={2009},
  publisher={International Union of Crystallography},
  comment={A review of the outcome of the "Crystal Structure Prediction Blind Test" of which 1 of the 14 participants used a density functional theory approach. The participants predicted the structure of 4 small organic molecules. The group using DFT predicted all 4 crystal structures correctly and was considered the most successful approach, but it also required the greatest amount of computing resources at 32 CPU years; the other methods required CPU times of weeks to months.}
}

@article{bardwell2011towards,
  title={Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test},
  author={Bardwell, David A and Adjiman, Claire S and Arnautova, Yelena A and Bartashevich, Ekaterina and Boerrigter, Stephan XM and Braun, Doris E and Cruz-Cabeza, Aurora J and Day, Graeme M and Della Valle, Raffaele G and Desiraju, Gautam R and others},
  journal={Acta Crystallographica Section B: Structural Science},
  volume={67},
  number={6},
  pages={535--551},
  year={2011},
  publisher={International Union of Crystallography},
  comment={The fifth blind test of crystal structure prediction in which the Neumann et. al group again excelled at predicting crystal structures of complex organic structures.}
}

@article{reilly2016report,
  title={Report on the sixth blind test of organic crystal structure prediction methods},
  author={Reilly, Anthony M and Cooper, Richard I and Adjiman, Claire S and Bhattacharya, Saswata and Boese, A Daniel and Brandenburg, Jan Gerit and Bygrave, Peter J and Bylsma, Rita and Campbell, Josh E and Car, Roberto and others},
  journal={Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials},
  volume={72},
  number={4},
  pages={439--459},
  year={2016},
  publisher={International Union of Crystallography},
  comment={The sixth blind test of crystal structure prediction in which the Neumann et. al group again successfully predicted all organic crystal structures using a hybrid method that included DFT.}
}

@article{neumann2008major,
  title={A major advance in crystal structure prediction},
  author={Neumann, Marcus A and Leusen, Frank JJ and Kendrick, John},
  journal={Angewandte Chemie},
  volume={120},
  number={13},
  pages={2461--2464},
  year={2008},
  publisher={Wiley Online Library},
  comment={An example of DFT predicting the crystal structure of organic compounds. This is one of the papers at accepted the  “Crystal Structure Prediction Blind Test”, which was organized by the Cambridge Crystallographic Data Centre. Participants were provided with three or four molecular structures and invited to predict, within six months, up to three crystal structures which they thought each compound would adopt.}
}

% A list of papers illustrating the diverse problems DFT is able to solve.
@article{xiao2011accurate,
  title={Accurate band gaps for semiconductors from density functional theory},
  author={Xiao, Hai and Tahir-Kheli, Jamil and Goddard III, William A},
  journal={The Journal of Physical Chemistry Letters},
  volume={2},
  number={3},
  pages={212--217},
  year={2011},
  publisher={ACS Publications},
  comment={A paper on DFT accurately predicting band gaps, which is historically a weakness of DFT.}
}

@article{verma2017hle16,
  title={HLE16: A local Kohn--Sham gradient approximation with good performance for semiconductor band gaps and molecular excitation energies},
  author={Verma, Pragya and Truhlar, Donald G},
  journal={The journal of physical chemistry letters},
  volume={8},
  number={2},
  pages={380--387},
  year={2017},
  publisher={ACS Publications},
  comment={A paper on DFT accurately predicting band gaps.}
}

@article{morales2017empirical,
  title={An empirical, yet practical way to predict the band gap in solids by using density functional band structure calculations},
  author={Morales-Garc{\'\i}a, Ángel and Valero, Rosendo and Illas, Francesc},
  journal={The Journal of Physical Chemistry C},
  volume={121},
  number={34},
  pages={18862--18866},
  year={2017},
  publisher={ACS Publications},
  comment={DFT and band gaps}
}

@article{woodley2008crystal,
  title={Crystal structure prediction from first principles},
  author={Woodley, Scott M and Catlow, Richard},
  journal={Nature materials},
  volume={7},
  number={12},
  pages={937},
  year={2008},
  publisher={Nature Publishing Group},
  comment={A review article of methods of predicting crystal structure of inorganic, especially microporous solids, molecular crystals, and nanoparticulate structures.}
}

@article{cai2006density,
  title={Density functional theory for charge transfer: the nature of the N-bands of porphyrins and chlorophylls revealed through CAM-B3LYP, CASPT2, and SAC-CI calculations},
  author={Cai, Zheng-Li and Crossley, Maxwell J and Reimers, Jeffrey R and Kobayashi, Rika and Amos, Roger D},
  journal={The Journal of Physical Chemistry B},
  volume={110},
  number={31},
  pages={15624--15632},
  year={2006},
  publisher={ACS Publications},
  comment={Density functional theory and charge transport}
}

@article{lherbier2008charge,
  title={Charge transport in chemically doped 2D graphene},
  author={Lherbier, Aurelien and Blase, X and Niquet, Yann-Michel and Triozon, Fran{\c{c}}ois and Roche, Stephan},
  journal={Physical review letters},
  volume={101},
  number={3},
  pages={036808},
  year={2008},
  publisher={APS},
  comment={charge transport and density functional theory}
}

@article{delgado2010tuning,
  title={Tuning the charge-transport parameters of perylene diimide single crystals via end and/or core functionalization: a density functional theory investigation},
  author={Delgado, M Carmen Ruiz and Kim, Eung-Gun and Filho, Demétrio A da Silva and Bredas, Jean-Luc},
  journal={Journal of the American Chemical Society},
  volume={132},
  number={10},
  pages={3375--3387},
  year={2010},
  publisher={ACS Publications},
  comment={charge transport and density functional theory}
}

@article{xia2008molecular,
  title={Molecular dynamics and density functional theory study on relationship between structure of imidazoline derivatives and inhibition performance},
  author={Xia, Shuwei and Qiu, Meng and Yu, Liangmin and Liu, Fuguo and Zhao, Haizhou},
  journal={Corrosion Science},
  volume={50},
  number={7},
  pages={2021--2029},
  year={2008},
  publisher={Elsevier},
  comment={DFT and corrosion inhibitors}
}

@article{obot2015density,
  title={Density functional theory (DFT) as a powerful tool for designing new organic corrosion inhibitors. Part 1: an overview},
  author={Obot, IB and Macdonald, DD and Gasem, ZM},
  journal={Corrosion Science},
  volume={99},
  pages={1--30},
  year={2015},
  publisher={Elsevier},
  comment={DFT and corrosion inhibitors}
}

@incollection{verma2018density,
  title={Density Functional Theory (DFT) as a Powerful Tool for Designing Corrosion Inhibitors in Aqueous Phase},
  author={Verma, Dakeshwar Kumar},
  booktitle={Advanced Engineering Testing},
  year={2018},
  publisher={IntechOpen},
  comment={DFT and corrosion inhibitors}
}

@article{norskov2002universality,
  title={Universality in heterogeneous catalysis},
  author={N{\o}rskov, Jens K and Bligaard, Thomas and Logadottir, Ashildur and Bahn, S and Hansen, Lars B and Bollinger, Mikkel and Bengaard, H and Hammer, Bj{\o}rk and Sljivancanin, Z and Mavrikakis, Manos and others},
  journal={Journal of catalysis},
  volume={209},
  number={2},
  pages={275--278},
  year={2002},
  publisher={Academic Press},
  comment={DFT and heterogeneous catalysis}
}

@article{bligaard2007ligand,
  title={Ligand effects in heterogeneous catalysis and electrochemistry},
  author={Bligaard, T and N{\o}rskov, Jens Kehlet},
  journal={Electrochimica Acta},
  volume={52},
  number={18},
  pages={5512--5516},
  year={2007},
  publisher={Elsevier},
  comment={DFT and heterogeneous catalysis}
}


@incollection{brandenburg2013dispersion,
  title={Dispersion corrected Hartree--Fock and density functional theory for organic crystal structure prediction},
  author={Brandenburg, Jan Gerit and Grimme, Stefan},
  booktitle={Prediction and Calculation of Crystal Structures},
  pages={1--23},
  year={2013},
  publisher={Springer},
  comment={DFT and crystal structure prediction}
}

@article{hautier2010finding,
  title={Finding nature’s missing ternary oxide compounds using machine learning and density functional theory},
  author={Hautier, Geoffroy and Fischer, Christopher C and Jain, Anubhav and Mueller, Tim and Ceder, Gerbrand},
  journal={Chemistry of Materials},
  volume={22},
  number={12},
  pages={3762--3767},
  year={2010},
  publisher={ACS Publications},
  comment={DFT and crystal structure prediction}
}

@article{neese2009prediction,
  title={Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling},
  author={Neese, Frank},
  journal={Coordination Chemistry Reviews},
  volume={253},
  number={5-6},
  pages={526--563},
  year={2009},
  publisher={Elsevier},
  comment={DFT and molecular properties and spectroscopy}
}

@article{stephens1994ab,
  title={Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields},
  author={Stephens, PJ and Devlin, FJ and Chabalowski, CFN and Frisch, Michael J},
  journal={The Journal of Physical Chemistry},
  volume={98},
  number={45},
  pages={11623--11627},
  year={1994},
  publisher={ACS Publications},
  comment={DFT and molecular properties and spectroscopy}
}

@article{zhan2003ionization,
  title={Ionization potential, electron affinity, electronegativity, hardness, and electron excitation energy: molecular properties from density functional theory orbital energies},
  author={Zhan, Chang-Guo and Nichols, Jeffrey A and Dixon, David A},
  journal={The Journal of Physical Chemistry A},
  volume={107},
  number={20},
  pages={4184--4195},
  year={2003},
  publisher={ACS Publications},
  comment={DFT and molecular properties and spectroscopy}
}

@article{cramer2009density,
  title={Density functional theory for transition metals and transition metal chemistry},
  author={Cramer, Christopher J and Truhlar, Donald G},
  journal={Physical Chemistry Chemical Physics},
  volume={11},
  number={46},
  pages={10757--10816},
  year={2009},
  publisher={Royal Society of Chemistry},
  comment={DFT and chemistry of transition metals}
}

@article{connolly1983density,
  title={Density-functional theory applied to phase transformations in transition-metal alloys},
  author={Connolly, JWD and Williams, AR},
  journal={Physical Review B},
  volume={27},
  number={8},
  pages={5169},
  year={1983},
  publisher={APS},
  comment={DFT (and cluster expansion) applied to transition metals}
}

@article{zhao2006new,
  title={A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions},
  author={Zhao, Yan and Truhlar, Donald G},
  journal={The Journal of chemical physics},
  volume={125},
  number={19},
  pages={194101},
  year={2006},
  publisher={AIP},
  comment={DFT and transition metals}
}

@article{hu2008free,
  title={Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods},
  author={Hu, Hao and Yang, Weitao},
  journal={Annu. Rev. Phys. Chem.},
  volume={59},
  pages={573--601},
  year={2008},
  publisher={Annual Reviews},
  comment={DFT and chemical reactions in solutions and enzymes}
}

@article{mulholland2005modelling,
  title={Modelling enzyme reaction mechanisms, specificity and catalysis},
  author={Mulholland, Adrian J},
  journal={Drug discovery today},
  volume={10},
  number={20},
  pages={1393--1402},
  year={2005},
  publisher={Elsevier},
  comment={DFT and chemical reactions in solutions and enzymes}
}

@article{field2002simulating,
  title={Simulating enzyme reactions: challenges and perspectives},
  author={Field, Martin J},
  journal={Journal of computational chemistry},
  volume={23},
  number={1},
  pages={48--58},
  year={2002},
  publisher={Wiley Online Library},
  comment={DFT and chemical reactions in solutions and enzymes}
}

@article{gracia2007characterization,
  title={Characterization of the high-pressure structures and phase transformations in SnO2. A density functional theory study},
  author={Gracia, L and Beltr{\'a}n, A and Andr{\'e}s, J},
  journal={The Journal of Physical Chemistry B},
  volume={111},
  number={23},
  pages={6479--6485},
  year={2007},
  publisher={ACS Publications},
  comment={DFT and phase transformations}
}

@article{vishnu2010phase,
  title={Phase stability and transformations in NiTi from density functional theory calculations},
  author={Vishnu, Karthik Guda and Strachan, Alejandro},
  journal={Acta materialia},
  volume={58},
  number={3},
  pages={745--752},
  year={2010},
  publisher={Elsevier},
  comment={DFT and phase transformations}
}

@article{norskov2011density,
  title={Density functional theory in surface chemistry and catalysis},
  author={N{\o}rskov, Jens K and Abild-Pedersen, Frank and Studt, Felix and Bligaard, Thomas},
  journal={Proceedings of the National Academy of Sciences},
  volume={108},
  number={3},
  pages={937--943},
  year={2011},
  publisher={National Acad Sciences},
  comment={DFT and surface structures and properties}
}

@article{meyer2003density,
  title={Density-functional study of the structure and stability of ZnO surfaces},
  author={Meyer, B and Marx, Dominik},
  journal={Physical Review B},
  volume={67},
  number={3},
  pages={035403},
  year={2003},
  publisher={APS},
  comment={DFT and surface structures and properties}
}

@article{nolan2005density,
  title={Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria},
  author={Nolan, Michael and Grigoleit, Sonja and Sayle, Dean C and Parker, Stephen C and Watson, Graeme W},
  journal={Surface Science},
  volume={576},
  number={1-3},
  pages={217--229},
  year={2005},
  publisher={Elsevier},
  comment={DFT and surface structures and properties}
}

@article{scott1996harmonic,
  title={Harmonic vibrational frequencies: an evaluation of Hartree- Fock, M{\o}ller- Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors},
  author={Scott, Anthony P and Radom, Leo},
  journal={The Journal of Physical Chemistry},
  volume={100},
  number={41},
  pages={16502--16513},
  year={1996},
  publisher={ACS Publications},
  comment={DFT and vibrational frequencies}
}

@article{wong1996vibrational,
  title={Vibrational frequency prediction using density functional theory},
  author={Wong, Ming Wah},
  journal={Chemical Physics Letters},
  volume={256},
  number={4-5},
  pages={391--399},
  year={1996},
  publisher={Elsevier},
  comment={DFT and vibrational frequencies}
}

@article{car1985unified,
  title={Unified approach for molecular dynamics and density-functional theory},
  author={Car, Richard and Parrinello, Mark},
  journal={Physical review letters},
  volume={55},
  number={22},
  pages={2471},
  year={1985},
  publisher={APS},
  comment={DFT and molecular dynamics}
}

@article{kresse1994ab,
  title={Ab initio molecular-dynamics simulation of the liquid-metal--amorphous-semiconductor transition in germanium},
  author={Kresse, Georg and Hafner, J{\"u}rgen},
  journal={Physical Review B},
  volume={49},
  number={20},
  pages={14251},
  year={1994},
  publisher={APS},
  comment={DFT and molecular dynamics}
}

@article{hafner2008ab,
  title={Ab-initio simulations of materials using VASP: Density-functional theory and beyond},
  author={Hafner, J{\"u}rgen},
  journal={Journal of computational chemistry},
  volume={29},
  number={13},
  pages={2044--2078},
  year={2008},
  publisher={Wiley Online Library},
  comment={DFT and MD}
}

@article{eyert2018unravelling,
  title={Unravelling the Potential of Density Functional Theory through Integrated Computational Environments: Recent Applications of the Vienna Ab Initio Simulation Package in the MedeA{\textregistered} Software},
  author={Eyert, Volker and Christensen, Mikael and Wolf, Walter and Reith, David and Mavromaras, Alexander and Freeman, Clive and Wimmer, Erich},
  journal={Computation},
  volume={6},
  number={4},
  pages={63},
  year={2018},
  publisher={Multidisciplinary Digital Publishing Institute},
  comment={A paper on the utility of computationally simulating materials in the industrial sector. Talks specifically about VASP, the high-throughput approach,
  and UNCLE.}
}

@misc{van2014density,
  title={Density functional theory across chemistry, physics and biology},
  author={van Mourik, Tanja and B{\"u}hl, Michael and Gaigeot, Marie-Pierre},
  year={2014},
  publisher={The Royal Society Publishing},
  comment={A review article that emphasises the growth of DFT and gives a few snapshots of its applications.}
}

@article{van2014top,
  title={The top 100 papers},
  author={Van Noorden, Richard and Maher, Brendan and Nuzzo, Regina},
  journal={Nature News},
  volume={514},
  number={7524},
  pages={550},
  year={2014},
  comment={The top 100 most cited papers. DFT is part of 2 of the top ten and 12 of the top 100.}
}

@article{kohn1965self,
  title={Self-consistent equations including exchange and correlation effects},
  author={Kohn, Walter and Sham, Lu Jeu},
  journal={Physical review},
  volume={140},
  number={4A},
  pages={A1133},
  year={1965},
  publisher={APS},
  comment={One of the original DFT papers}
}

@article{hohenberg1964inhomogeneous,
  title={Inhomogeneous electron gas},
  author={Hohenberg, Pierre and Kohn, Walter},
  journal={Physical review},
  volume={136},
  number={3B},
  pages={B864},
  year={1964},
  publisher={APS},
  comment={One of the original DFT papers}
}

@article{pribram2015dft,
  title={Dft: A theory full of holes?},
  author={Pribram-Jones, Aurora and Gross, David A and Burke, Kieron},
  journal={Annual review of physical chemistry},
  volume={66},
  pages={283--304},
  year={2015},
  publisher={Annual Reviews},
  comment={a review of DFT}
}

@article{aarons2016perspective,
  title={Perspective: Methods for large-scale density functional calculations on metallic systems},
  author={Aarons, Jolyon and Sarwar, Misbah and Thompsett, David and Skylaris, Chris-Kriton},
  journal={The Journal of chemical physics},
  volume={145},
  number={22},
  pages={220901},
  year={2016},
  publisher={AIP Publishing},
  comment={DFT and large length scales}
}

@article{valiev2010nwchem,
  title={NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations},
  author={Valiev, Marat and Bylaska, Eric J and Govind, Niranjan and Kowalski, Karol and Straatsma, Tjerk P and Van Dam, Hubertus JJ and Wang, Dunyou and Nieplocha, Jarek and Apra, Edoardo and Windus, Theresa L and others},
  journal={Computer Physics Communications},
  volume={181},
  number={9},
  pages={1477--1489},
  year={2010},
  publisher={Elsevier},
  comment={DFT and large length scales}
}


@article{greeley2007large,
  title={Large-scale, density functional theory-based screening of alloys for hydrogen evolution},
  author={Greeley, Jeff and N{\o}rskov, Jens K},
  journal={Surface Science},
  volume={601},
  number={6},
  pages={1590--1598},
  year={2007},
  publisher={Elsevier},
  comment={Example of the high-throughput approach}
}

@article{saal2013materials,
  title={Materials design and discovery with high-throughput density functional theory: the open quantum materials database (OQMD)},
  author={Saal, James E and Kirklin, Scott and Aykol, Muratahan and Meredig, Bryce and Wolverton, Christopher},
  journal={Jom},
  volume={65},
  number={11},
  pages={1501--1509},
  year={2013},
  publisher={Springer},
  comment={OQMD paper}
}

@article{curtarolo2013high,
  title={The high-throughput highway to computational materials design},
  author={Curtarolo, Stefano and Hart, Gus LW and Nardelli, Marco Buongiorno and Mingo, Natalio and Sanvito, Stefano and Levy, Ohad},
  journal={Nature materials},
  volume={12},
  number={3},
  pages={191},
  year={2013},
  publisher={Nature Publishing Group},
  comment={DFT and high-throughput}
}

@article{curtarolo2012aflow,
  title={AFLOW: an automatic framework for high-throughput materials discovery},
  author={Curtarolo, Stefano and Setyawan, Wahyu and Hart, Gus LW and Jahnatek, Michal and Chepulskii, Roman V and Taylor, Richard H and Wang, Shidong and Xue, Junkai and Yang, Kesong and Levy, Ohad and others},
  journal={Computational Materials Science},
  volume={58},
  pages={218--226},
  year={2012},
  publisher={Elsevier},
  comment={AFLOW paper}
}

@article{gorai2016te,
  title={TE Design Lab: A virtual laboratory for thermoelectric material design},
  author={Gorai, Prashun and Gao, Duanfeng and Ortiz, Brenden and Miller, Sam and Barnett, Scott A and Mason, Thomas and Lv, Qin and Stevanovi{\'c}, Vladan and Toberer, Eric S},
  journal={Computational Materials Science},
  volume={112},
  pages={368--376},
  year={2016},
  publisher={Elsevier},
  comment={tedesignlab, another materials database}
}

@article{blaiszik2016materials,
  title={The materials data facility: data services to advance materials science research},
  author={Blaiszik, B and Chard, K and Pruyne, J and Ananthakrishnan, R and Tuecke, S and Foster, I},
  journal={JOM},
  volume={68},
  number={8},
  pages={2045--2052},
  year={2016},
  publisher={Springer},
  comment={Materials database}
}

@article{jain2013commentary,
  title={Commentary: The Materials Project: A materials genome approach to accelerating materials innovation},
  author={Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and others},
  journal={Apl Materials},
  volume={1},
  number={1},
  pages={011002},
  year={2013},
  publisher={AIP},
  comment={The Materials Project}
}

@article{puchala2016materials,
  title={The materials commons: a collaboration platform and information repository for the global materials community},
  author={Puchala, Brian and Tarcea, Glenn and Marquis, Emmanuelle A and Hedstrom, Margaret and Jagadish, HV and Allison, John E},
  journal={Jom},
  volume={68},
  number={8},
  pages={2035--2044},
  year={2016},
  publisher={Springer},
  comment={Materials Commons, another materials database}
}

@article{brockherde2017bypassing,
  title={Bypassing the Kohn-Sham equations with machine learning},
  author={Brockherde, Felix and Vogt, Leslie and Li, Li and Tuckerman, Mark E and Burke, Kieron and M{\"u}ller, Klaus-Robert},
  journal={Nature communications},
  volume={8},
  number={1},
  pages={872},
  year={2017},
  publisher={Nature Publishing Group},
  comment={Machine learning approach}
}

@article{stevanovic2012correcting,
  title={Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies},
  author={Stevanovi{\'c}, Vladan and Lany, Stephan and Zhang, Xiuwen and Zunger, Alex},
  journal={Physical Review B},
  volume={85},
  number={11},
  pages={115104},
  year={2012},
  publisher={APS},
  comment={NREL materials database}
}

@article{klimeck2008nanohub,
  title={nanohub. org: Advancing education and research in nanotechnology},
  author={Klimeck, Gerhard and McLennan, Michael and Brophy, Sean P and Adams III, George B and Lundstrom, Mark S},
  journal={Computing in Science \& Engineering},
  volume={10},
  number={5},
  pages={17},
  year={2008},
  publisher={IEEE Computer Society},
  comment={nanohub provides resources for analyzing materials data}
}

@article{draxl2018nomad,
  title={NOMAD: The FAIR concept for big data-driven materials science},
  author={Draxl, Claudia and Scheffler, Matthias},
  journal={MRS Bulletin},
  volume={43},
  number={9},
  pages={676--682},
  year={2018},
  publisher={Cambridge University Press},
  comment={NOMAD paper}
}

@article{choudhary2017high,
  title={High-throughput Identification and Characterization of Two-dimensional Materials using Density functional theory},
  author={Choudhary, Kamal and Kalish, Irina and Beams, Ryan and Tavazza, Francesca},
  journal={Scientific reports},
  volume={7},
  number={1},
  pages={5179},
  year={2017},
  publisher={Nature Publishing Group},
  comment={JARVIS paper}
}

@article{rupp2012fast,
  title={Fast and accurate modeling of molecular atomization energies with machine learning},
  author={Rupp, Matthias and Tkatchenko, Alexandre and M{\"u}ller, Klaus-Robert and Von Lilienfeld, O Anatole},
  journal={Physical review letters},
  volume={108},
  number={5},
  pages={058301},
  year={2012},
  publisher={APS},
  comment={DFT and machine learning}
}

@article{pilania2013accelerating,
  title={Accelerating materials property predictions using machine learning},
  author={Pilania, Ghanshyam and Wang, Chenchen and Jiang, Xun and Rajasekaran, Sanguthevar and Ramprasad, Ramamurthy},
  journal={Scientific reports},
  volume={3},
  pages={2810},
  year={2013},
  publisher={Nature Publishing Group},
  comment={DFT and machine learning}
}

@article{snyder2012finding,
  title={Finding density functionals with machine learning},
  author={Snyder, John C and Rupp, Matthias and Hansen, Katja and M{\"u}ller, Klaus-Robert and Burke, Kieron},
  journal={Physical review letters},
  volume={108},
  number={25},
  pages={253002},
  year={2012},
  publisher={APS},
  comment={DFT and machine learning}
}

@article{meredig2014combinatorial,
  title={Combinatorial screening for new materials in unconstrained composition space with machine learning},
  author={Meredig, Bryce and Agrawal, Ankit and Kirklin, Scott and Saal, James E and Doak, JW and Thompson, Alan and Zhang, Kunpeng and Choudhary, Alok and Wolverton, Christopher},
  journal={Physical Review B},
  volume={89},
  number={9},
  pages={094104},
  year={2014},
  publisher={APS},
  comment={DFT and machine learning}
}

@article{li2015molecular,
  title={Molecular dynamics with on-the-fly machine learning of quantum-mechanical forces},
  author={Li, Zhenwei and Kermode, James R and De Vita, Alessandro},
  journal={Physical review letters},
  volume={114},
  number={9},
  pages={096405},
  year={2015},
  publisher={APS},
  comment={DFT and machine learning}
}

@article{bartok2017machine,
  title={Machine learning unifies the modeling of materials and molecules},
  author={Bart{\'o}k, Albert P and De, Sandip and Poelking, Carl and Bernstein, Noam and Kermode, James R and Cs{\'a}nyi, G{\'a}bor and Ceriotti, Michele},
  journal={Science advances},
  volume={3},
  number={12},
  pages={e1701816},
  year={2017},
  publisher={American Association for the Advancement of Science},
  comment={DFT and machine learning}
}

@article{botu2015adaptive,
  title={Adaptive machine learning framework to accelerate ab initio molecular dynamics},
  author={Botu, Venkatesh and Ramprasad, Rampi},
  journal={International Journal of Quantum Chemistry},
  volume={115},
  number={16},
  pages={1074--1083},
  year={2015},
  publisher={Wiley Online Library},
  comment={DFT and machine learning}
}

@article{cances2018numerical,
  title={Numerical quadrature in the Brillouin zone for periodic Schrodinger operators},
  author={Cances, Eric and Ehrlacher, Virginie and Gontier, David and Levitt, Antoine and Lombardi, Damiano},
  journal={arXiv preprint arXiv:1805.07144},
  year={2018}
}

@phdthesis{wan2018efficient,
  title={Efficient Generation of K-point Grids for Quantum Espresso and Catalytic Role of CoP (101) for Electrochemical Hydrogen Evolution Compared with Pt (100) and Pt (111)},
  author={Wan, Wan and others},
  year={2018},
  school={Johns Hopkins University},
  comment={A student thesis on efficient k-point grids from Mueller's group.}
}

@book{eyert2012augmented,
  title={The augmented spherical wave method: a comprehensive treatment},
  author={Eyert, Volker},
  volume={849},
  year={2012},
  publisher={Springer},
  comment={A book that gives formulas for the density of states and numbers of states.}
}

@article{methfessel1987singular,
  title={Singular integrals over the Brillouin zone: inclusion of k-dependent matrix elements},
  author={Methfessel, MS and Boon, MH and Mueller, FM},
  journal={Journal of Physics C: Solid State Physics},
  volume={20},
  number={8},
  pages={1069},
  year={1987},
  publisher={IOP Publishing}
}

@article{kratzer2019basics,
  title={The basics of electronic structure theory for periodic systems},
  author={Kratzer, Peter and Neugebauer, J{\"o}rg},
  journal={Frontiers in chemistry},
  volume={7},
  year={2019},
  publisher={Frontiers Media SA},
  comment={A paper that describes smoothing methods and gives some discussion on how smoothing makes atomic position relaxation converge faster by making the potential energy surface smooth.}
}

@article{giannozzi2009quantum,
  title={QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials},
  author={Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and others},
  journal={Journal of physics: Condensed matter},
  volume={21},
  number={39},
  pages={395502},
  year={2009},
  publisher={IOP Publishing},
}

@article{giannozzi2017advanced,
  title={Advanced capabilities for materials modelling with Quantum ESPRESSO},
  author={Giannozzi, Paolo and Andreussi, Oliviero and Brumme, Thomas and Bunau, Oana and Nardelli, M Buongiorno and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Cococcioni, Matteo and others},
  journal={Journal of Physics: Condensed Matter},
  volume={29},
  number={46},
  pages={465901},
  year={2017},
  publisher={IOP Publishing}
}

@article{perdew1996generalized,
  title={Generalized gradient approximation made simple},
  author={Perdew, John P and Burke, Kieron and Ernzerhof, Matthias},
  journal={Physical review letters},
  volume={77},
  number={18},
  pages={3865},
  year={1996},
  publisher={APS},
}

@article{goedecker1996separable,
  title={Separable dual-space Gaussian pseudopotentials},
  author={Goedecker, S and Teter, M and Hutter, J{\"u}rg},
  journal={Physical Review B},
  volume={54},
  number={3},
  pages={1703},
  year={1996},
  publisher={APS}
}

@article{kresse1999ultrasoft,
  title={From ultrasoft pseudopotentials to the projector augmented-wave method},
  author={Kresse, Georg and Joubert, D},
  journal={Physical Review B},
  volume={59},
  number={3},
  pages={1758},
  year={1999},
  publisher={APS}
}

@article{blochl1994projector,
  title={Projector augmented-wave method},
  author={Bl{\"o}chl, Peter E},
  journal={Physical review B},
  volume={50},
  number={24},
  pages={17953},
  year={1994},
  publisher={APS}
}

@article{kresse1994norm,
  title={Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements},
  author={Kresse, G and Hafner, J},
  journal={Journal of Physics: Condensed Matter},
  volume={6},
  number={40},
  pages={8245},
  year={1994},
  publisher={iop publishing}
}

@article{kresse1996efficiency,
  title={Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set},
  author={Kresse, Georg and Furthm{\"u}ller, J{\"u}rgen},
  journal={Computational materials science},
  volume={6},
  number={1},
  pages={15--50},
  year={1996},
  publisher={Elsevier}
}

@article{kresse1996efficient,
  title={Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set},
  author={Kresse, Georg and Furthm{\"u}ller, J{\"u}rgen},
  journal={Physical review B},
  volume={54},
  number={16},
  pages={11169},
  year={1996},
  publisher={APS}
}

@article{blackman1937vibrational,
  title={On the vibrational spectrum of at three-dimensiional lattice},
  author={Blackman, Moses},
  journal={Proceedings of the Royal Society of London. Series A-Mathematical and Physical Sciences},
  volume={159},
  number={898},
  pages={416--431},
  year={1937},
  publisher={The Royal Society London},
  comment={Discrete BZ integration method}
}

@article{gilat1964new,
  title={A new sampling method for calculating the frequency distribution function of solids},
  author={Gilat, G and Dolling, G},
  journal={Physics Letters},
  volume={8},
  number={5},
  pages={304--306},
  year={1964},
  publisher={Elsevier},
  comment={Discrete BZ integration method}
}

@article{brust1965band,
  title={Band-theoretic model for the photoelectric effect in silicon},
  author={Brust, David},
  journal={Physical Review},
  volume={139},
  number={2A},
  pages={A489},
  year={1965},
  publisher={APS},
  comment={Discrete BZ integration method}
}

@article{gilat1966accurate,
  title={Accurate numerical method for calculating frequency-distribution functions in solids},
  author={Gilat, G and Raubenheimer, LJ},
  journal={Physical Review},
  volume={144},
  number={2},
  pages={390},
  year={1966},
  publisher={APS},
  comment={analytic BZ integration method}
}

@article{oriade1980biquadratic,
  title={Biquadratic quasianalytic methods for brillouin zone integration},
  author={Oriade, Joseph},
  journal={International Journal of Quantum Chemistry},
  volume={18},
  number={S14},
  pages={597--605},
  year={1980},
  publisher={Wiley Online Library},
  comment={analytic BZ integration}
}

@article{boon1986singular,
  title={Singular integrals over the Brillouin zone: the analytic-quadratic method for the density of states},
  author={Boon, MH and Methfessel, MS and Mueller, FM},
  journal={Journal of Physics C: Solid State Physics},
  volume={19},
  number={27},
  pages={5337},
  year={1986},
  publisher={IOP Publishing},
  comment={analytic BZ integration}
}

@article{gilat1972analysis,
  title={Analysis of methods for calculating spectral properties in solids},
  author={Gilat, G},
  journal={Journal of Computational Physics},
  volume={10},
  number={3},
  pages={432--465},
  year={1972},
  publisher={Elsevier},
  comment={review of BZI methods}
}

@article{cooke1972comparison,
  title={Comparison of Brillouin-zone integration methods: Combined linear and quadratic interpolation},
  author={Cooke, JF and Wood, RF},
  journal={Physical Review B},
  volume={5},
  number={4},
  pages={1276},
  year={1972},
  publisher={APS},
  comment={hybrid method}
}

@article{methfessel1983analytic,
  title={Analytic-quadratic method of calculating the density of states},
  author={Methfessel, MS and Boon, MH and Mueller, FM},
  journal={Journal of Physics C: Solid State Physics},
  volume={16},
  number={27},
  pages={L949},
  year={1983},
  publisher={IOP Publishing},
  comment={hybrid method}
}

@article{wiesenekker1988analytic,
  title={Analytic quadratic integration over the two-dimensional Brillouin zone},
  author={Wiesenekker, G and Te Velde, G and Baerends, EJ},
  journal={Journal of Physics C: Solid State Physics},
  volume={21},
  number={23},
  pages={4263},
  year={1988},
  publisher={IOP Publishing}
}

@book{prautzsch2013bezier,
  title={B{\'e}zier and B-spline techniques},
  author={Prautzsch, Hartmut and Boehm, Wolfgang and Paluszny, Marco},
  year={2013},
  publisher={Springer Science \& Business Media}
}

@book{brent2013algorithms,
  title={Algorithms for minimization without derivatives},
  author={Brent, Richard P},
  year={2013},
  publisher={Courier Corporation},
  comment={Book on Brent's method}
}

@book{grosso2014solid,
  title={Solid state physics},
  authors={Grosso, Giuseppe; Parravicini, Giuseppe P},
  year={2014},
  publisher={Academic Press},
  comment={Book on Brent's method}
}

@misc{sederberg2012computer,
    Author = {Sederberg, Thuomas W.},
    Title = {{Computer Aided Geometric Design, course notes}},
    howpublished = {{https://scholarsarchive.byu.edu/facpub/1}},
    Year = {2012}}

@article{sederberg1984computer,
    Author = {Sederberg, Thomas W.},
    Journal = {Computer Aided Geometric Design},
    Title = {Planar Piecewise-Algebraic Curves},
    Volume = {1},
    Number = {3},
    Pages = {241--255},
    Year = {1984}}

@article{sederberg1984computervision,
    Author = {Sederberg, Thomas W. and Anderson, David C. and Goldman, Ronald N.},
    Journal = {Computer Vision, Graphics, and Image Processing},
    Title = {Implicit Representation of Parametric Curves and Surfaces},
    Volume = {28},
    Number = {1},
    Pages = {72--84},
    Year = {1984}}

@article{wacker2010introduction,
  title={An introduction to the concept of band structure},
  author={Wacker, Andreas and Fysik, Matematisk},
  journal={Lund University, Sweden},
  volume={15},
  year={2010}
}

@article{chen1977simple,
  title={Simple Brillouin-zone scheme for the spectral properties of solids},
  author={Chen, An-Ban},
  journal={Physical Review B},
  volume={16},
  number={8},
  pages={3291},
  year={1977},
  publisher={APS}
}

@article{herring1937accidental,
  title={Accidental degeneracy in the energy bands of crystals},
  author={Herring, Conyers},
  journal={Physical Review},
  volume={52},
  number={4},
  pages={365},
  year={1937},
  publisher={APS}
}

@article{bouckaert1936theory,
  title={Theory of Brillouin zones and symmetry properties of wave functions in crystals},
  author={Bouckaert, Louis P and Smoluchowski, Roman and Wigner, Eo},
  journal={Physical Review},
  volume={50},
  number={1},
  pages={58},
  year={1936},
  publisher={APS}
}

@article{yazyev2002efficient,
  title={Efficient algorithm for band connectivity resolution},
  author={Yazyev, Oleg V and Kudin, Konstantin N and Scuseria, Gustavo E},
  journal={Physical Review B},
  volume={65},
  number={20},
  pages={205117},
  year={2002},
  publisher={APS}
}

@article{andre1972need,
  title={On the need for computing derivatives of energy bands in band structure caclulations},
  author={Andr{\'e}, J-M and Delhalle, Joseph and Kapsomenos, G and Leroy, G},
  journal={Chemical Physics Letters},
  volume={14},
  number={4},
  pages={485--488},
  year={1972},
  publisher={Elsevier}
}

@article{woods2018nature,
  title={On the Nature of Self-Consistency in Density Functional Theory},
  author={Woods, Nick},
  journal={arXiv preprint arXiv:1803.01763},
  year={2018}
}

@article{lehmann1972numerical,
  title={On the numerical calculation of the density of states and related properties},
  author={Lehmann, G and Taut, M},
  journal={physica status solidi (b)},
  volume={54},
  number={2},
  pages={469--477},
  year={1972},
  publisher={Wiley Online Library}
}

@article{jepson1971electronic,
  title={The electronic structure of hcp Ytterbium},
  author={Jepson, O and Anderson, OK},
  journal={Solid State Communications},
  volume={9},
  number={20},
  pages={1763--1767},
  year={1971},
  publisher={Elsevier}
}

@article{kawamura2014improved,
  title={Improved tetrahedron method for the Brillouin-zone integration applicable to response functions},
  author={Kawamura, Mitsuaki and Gohda, Yoshihiro and Tsuneyuki, Shinji},
  journal={Physical Review B},
  volume={89},
  number={9},
  pages={094515},
  year={2014},
  publisher={APS}
}