RSDFT-CIPSI-QMC/OLD/Bib.bib

@article{Caffarel2016,
author = {Caffarel,Michel  and Applencourt,Thomas  and Giner,Emmanuel  and Scemama,Anthony },
title = {Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule},
journal = {The Journal of Chemical Physics},
volume = {144},
number = {15},
pages = {151103},
year = {2016},
doi = {10.1063/1.4947093},

URL = { 
        https://doi.org/10.1063/1.4947093
    
},
eprint = { 
        https://doi.org/10.1063/1.4947093
    
}

}
#Introduction
@ARTICLE{kivelson98,
 author = "S. A. Kivelson and E. Fradkin and V. J. Emery",
 title = {Electronic liquid-crystal phases of a doped Mott insulator},
 year = "1998",
 journal = "Nature",
 volume = "393",
 pages = "550-553"
 }
 
@ARTICLE{lee06,
 author = "P. A. Lee and N. Nagaosa and X.-G. Wen",
 title = {Doping a Mott insulator: Physics of high-temperature superconductivity},
 year = "2006",
 journal = "Rev.\ Mod.\ Phys.",
 volume = "78",
 pages = "17-85"
 }
 
@ARTICLE{mott49,
 author = "N. F. Mott",
 title = {The Basis of the Electron Theory of Metals, with Special Reference to the Transition Metals},
 year = "1949",
 journal = "Proc.\ Phys.\ Soc., Sect. A",
 volume = "62",
 pages = "416-422"
 }
 
@ARTICLE{sawatzky84,
 author = "G. A. Sawatzky and J. W. Allen",
 title = {Magnitude and Origin of the Band Gap in NiO},
 year = "1984",
 journal = "Phys.\ Rev.\ Lett.",
 volume = "53",
 pages = "2339-2342"
 }
 
 @ARTICLE{fujimori84,
 author = "A. Fujimori and F. Minami",
 title = {Valence-band photoemission and optical absorption in nickel compounds},
 year = "1984",
 journal = "Phys.\ Rev.\ B",
 volume = "30",
 pages = "957-971"
 }
 
 @ARTICLE{szotek93,
 author = "Z. Szotek and W. M. Temmerman and H. Winter",
 title = {Application of the self-interaction correction to transition-metal oxides},
 year = "1993",
 journal = "Phys.\ Rev.\ B",
 volume = "47",
 pages = "4029-4032"
 } 
 
 @ARTICLE{massidda97,
 author = "S. Massidda and A. Continenza and M. Posternak and A. Baldereschi",
 title = {Quasiparticle energy bands of transition-metal oxides within a model GW scheme},
 year = "1997",
 journal = "Phys.\ Rev.\ B",
 volume = "55",
 pages = "13494-13502"
 }
 
 @ARTICLE{zaanen85,
 author = "J. Zaanen and G. A. Sawatzky and J. W. Allen",
 title = {Band gaps and electronic structure of transition-metal compounds},
 year = "1985",
 journal = "Phys.\ Rev.\ Lett.",
 volume = "55",
 pages = "418-421"
 }
 
  @ARTICLE{zaanen86,
 author = "J. Zaanen and G. A. Sawatzky and J. W. Allen",
 title = {The electronic structure and band gaps in transition metal compounds},
 year = "1986",
 journal = "J.\ Magn.\ Magn.\ Mater.",
 volume = "54-57",
 pages = "607-611"
 }
 
 @ARTICLE{hufner84,
 author = "S. H$\text{\"{u}}$fner and F. Hulliger and J. Osterwalder and T. Riesterer",
 title = {On the interpretation of valence band photoemission spectra of NiO},
 year = "1984",
 journal = "Soild\ State\ Commun.",
 volume = "50",
 pages = "83-86"
 }
 
 @ARTICLE{hufner86,
 author = "S. H$\text{\"{u}}$fner and T. Riesterer",
 title = {Electronic structure of NiO},
 year = "1986",
 journal = "Phys.\ Rev.\ B",
 volume = "33",
 pages = "7267-7269"
 }
 
  @ARTICLE{schuler05,
 author = "T. M. Schuler and D. L. Ederer and S. Itza-Ortiz and G. T. Woods and T. A. Callcott and J. C. Woicik",
 title = {Character of the insulating state in NiO: A mixture of charge-transfer and Mott-Hubbard character},
 year = "2005",
 journal = "Phys.\ Rev.\ B",
 volume = "71",
 pages = "115113"
 }
 
 @ARTICLE{dutta10,
 author = "T. Dutta and P. Gupta and A. Gupta and J. Narayan",
 title = {Effect of Li doping in NiO thin films on its transparent and conducting properties and its application in heteroepitaxial p-n junctions},
 year = "2010",
 journal = "J.\ Appl.\ Phys.",
 volume = "108",
 pages = "083715"
 }
 
 @ARTICLE{yang11-2,
   title={Transparent p-type conducting K-doped NiO films deposited by pulsed plasma deposition},
  author={Yang, Ming and Pu, Haifeng and Zhou, Qianfei and Zhang, Qun},
  journal={Thin Solid Films},
  volume={520},
  number={18},
  pages={5884--5888},
  year={2012},
  publisher={Elsevier}
}
 
  @ARTICLE{sato93,
 author = "H. Sato and T. Minani and S. Takata and T. Yamada",
 title = {Transparent conducting p-type NiO thin films prepared by magnetron sputtering},
 year = "1993",
 journal = "Thin\ Solid\ Films",
 volume = "236",
 pages = "27-31"
 }
 
 @ARTICLE{kunes07,
 author = "J. Kune$\text{\~{s}}$ and V. I. Anisimov and A. V. Lukoyanov and D. Vollhardt",
 title = {Local correlations and hole doping in NiO: A dynamical mean-field study},
 year = "2007",
 journal = "Phys.\ Rev.\ B",
 volume = "75",
 pages = "165115"
 }
 
   @ARTICLE{nandy09,
 author = "S. Nandy and U. N. Maiti and C. K. Ghosh and K. K. Chattopadhyay",
 title = {Enhanced p-type conductivity and band gap narrowing in heavily Al doped NiO thin films deposited by RF magnetron sputtering},
 year = "2009",
 journal = "J.\ Phys.:\ Condens. Matter",
 volume = "21",
 pages = "115804"
 }

  @ARTICLE{antolini03,
 author = "E. Antolini",
 title = {Li$_x$Ni$_{1−x}$O ($0 < x \leq 0.3$) solid solutions: formation, structure and transport properties},
 year = "2003",
 journal = "Mater.\ Chem.\ Phys.",
 volume = "82",
 pages = "937-948"
 }
 
 #Li-doped NiO
 
  @ARTICLE{kuiper89,
 author = "P. Kuiper and G. Kruizinga and J. Ghijsen and G. A. Sawatzky and H. Verweij",
 title = {Character of Holes in Li$_x$Ni$_{1−x}$O and Their Magnetic Behavior},
 year = "1989",
 journal = "Phys.\ Rev.\ Lett.",
 volume = "62",
 pages = "221-224"
 }
 
  @ARTICLE{elp92,
 author = "J. van Elp and H. Eskes and P. Kuiper and G. A. Sawatzky",
 title = {Electronic structure of Li-doped NiO},
 year = "1992",
 journal = "Phys.\ Rev.\ B",
 volume = "45",
 pages = "1612-1622"
 }
 
  @ARTICLE{pickering93,
 author = "I. J. Pickering and G. N. George and J. T. Lewandowski and A. J. Jacobson",
 title = {Nickel K-edge x-ray absorption fine structure of lithium nickel oxides},
 year = "1993",
 journal = "J.\ Am.\ Chem.\ Soc.",
 volume = "115",
 pages = "4137-4144"
 }
 
  @ARTICLE{jang10,
 author = "W.-L. Jang and Y.-M. Lu and W.-S. Hwang and W.-C. Chen",
 title = {Electrical properties of Li-doped NiO films},
 year = "2010",
 journal = "J.\ Eur.\ Ceram.\ Soc.",
 volume = "30",
 pages = "503-508"
 }
  
 @ARTICLE{lany07,
 author = "S. Lany and J. Osorio-Guill$\text{\'{e}}$n and A. Zunger",
 title = {Origins of the doping asymmetry in oxides: Hole doping in NiO versus electron doping in ZnO},
 year = "2007",
 journal = "Phys.\ Rev.\ B",
 volume = "75",
 pages = "241203(R)"
 }
 
  @ARTICLE{matsubara14,
 author = "K. Matsubara and S. Huang and M. Iwamoto and W. Pan",
 title = {Enhanced conductivity and gating effect of p-type Li-doped NiO nanowires},
 year = "2014",
 journal = "Nanoscale",
 volume = "6",
 pages = "688-692"
 }
  
  @ARTICLE{chen12,
 author = "H. Chen and J. H. Harding",
 title = {Nature of the hole states in Li-doped NiO},
 year = "2012",
 journal = "Phys.\ Rev.\ B",
 volume = "85",
 pages = "115127"
 }
 
 @ARTICLE{guillien10,
 author = "J. Osorio-Guill$\text{\'{e}}$n and S. Lany and A. Zunger",
 title = {Nonstoichiometry and hole doping in NiO},
 year = "2010",
 journal = "AIP\ Conf.\ Proc.",
 volume = "1199",
 pages = "128-129"
 }
  
  @ARTICLE{yang11,
 author = "M. Yang and Z. Shi and J. Feng and H. Pu and G. Li and J. Zhou and Q. Zhang",
 title = {Copper doped nickel oxide transparent p-type conductive thin films deposited by pulsed plasma deposition},
 year = "2011",
 journal = "Thin\ Solid\ Films",
 volume = "519",
 pages = "3021-3025"
 }
 
  @ARTICLE{chen11,
 author = "S. C. Chen and T. K. Kuo and Y. C. Lin and H. C. Lin",
 title = {Preparation and properties of p-type transparent conductive Cu-doped NiO films},
 year = "2011",
 journal = "Thin\ Solid\ Films",
 volume = "519",
 pages = "4944-4947"
 }
 
 @ARTICLE{dany15,
 author = "Y. R. Danny and K. Lee and C. Park and S. K. Oh and H. J. Kang and D.-S. Yang and S. Seo",
 title = {Electronic, electrical and optical properties of undoped and Na-doped NiO thin films},
 year = "2015",
 journal = "Thin\ Solid\ Films",
 volume = "591",
 pages = "255-260"
 }
 
@ARTICLE{monkhorst76,
 author = "H. J. Monkhorst and J. D. Pack",
 title = {Special points for Brillouin-zone integrations},
 year = "1976",
 journal = "Phys.\ Rev.\ B",
 volume = "13",
 pages = "5188-5192"
 }

 @ARTICLE{perdew96,
 author = "J. P. Perdew and K. Burke and M. Ernzerhof",
 title = {Generalized Gradient Approximation Made Simple},
 year = "1996",
 journal = "Phys.\ Rev.\ Lett.",
 volume = "77",
 pages = "3865-3868"
}


 @ARTICLE{giannozzi09,
 author = "P. Giannozzi and S. Baroni and N. Bonini and M. Calandra and R. Car and C. Cavazzoni and D. Ceresoli and G. L. Chiarotti and M. Cococcioni and I. Dabo and A. Dal Corso and S. de Gironcoli and S. Fabris and G. Fratesi and R. Gebauer and U. Gerstmann and C. Gougoussis and A. Kokalj and M. Lazzeri and L. M-.Samos and N. Mazari and F. Mauri and R. Mazzarello and S. Paolini and A. Pasquarello and L. Paulatto and C. Sbraccia and S. Scandolo and G. Sclauzero and A. P. Seitsonen and A. Smogunov and P. Umari and R. M. Wentzcovitch",
 title = {QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials},
 year = "2009",
 journal = "J.\ Phys.:\ Condens.\ Matter",
 volume = "21",
 pages = "395502"
 }
 
 @ARTICLE{dudarev98,
 author = "S. L. Dudarev and G. A. Botton and S. Y. Savrasov and C. J. Humphreys and A. P. Sutton",
 title = {Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study},
 year = "1998",
 journal = "Phys.\ Rev.\ B",
 volume = "57",
 pages = "1505-1509"
 }
 
 @ARTICLE{kim12,
 author = "J. Kim and K. P. Esler and J. Mcminis and M. A. Morales and B. K. Clark and L. Shulenburger and D. M. Ceperley",
 title = {Hybrid algorithms in quantum Monte Carlo},
 year = "2012",
 journal = "J.\ Phys.:\ Conf.\ Ser.",
 volume = "402",
 pages = "012008"
 }
 
 #PSEUDOPOTENTIAL
@article{opium,
 author = {{\relax OPIUM Package}},
 year = {},
 journal = {http://opium.sourceforge.net},
 volume = {},
 pages = {},
 }
 
 @ARTICLE{umrigar88,
 author = "C. J. Umrigar and K. G. Wilson and J. W. Wilkins",
 title = {Optimized trial wave functions for quantum Monte Carlo calculations},
 year = "1988",
 journal = "Phys.\ Rev.\ Lett.",
 volume = "60",
 pages = "1719-1722"
 }
 
 @ARTICLE{foulkes01,
 author = "W. M. C Foulkes and L. Mitas and R. J. Needs and G. Rajagopal",
 title = {Quantum Monte Carlo simulations of solids},
 year = "2001",
 journal = "Rev.\ Mod.\ Phys.",
 volume = "73",
 pages = "33-83"
 }
 
 @ARTICLE{casula06,
 author = "M. Casula",
 title = {Beyond the locality approximation in the standard diffusion Monte Carlo method},
 year = "2006",
 journal = "Phys.\ Rev.\ B",
 volume = "74",
 pages = "161102"
 }
 
 @ARTICLE{lin01,
 author = "C. Lin and F. H. Zong and D. M. Ceperley",
 title = {Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms},
 year = "2001",
 journal = "Phys.\ Rev.\ E",
 volume = "64",
 pages = "016702"
 }
 
 @article{Reynolds1982,
  author = {Reynolds, P. J.  and Ceperley, D. M. and Alder, B. J. and Lester,W. A.},
  publisher = {American Institute of Physics},
  month = {Jun},
  year = {1982},
  pages = {5593--5603},
  title = {Fixed‐node quantum Monte Carlo for molecules},
  volume = {77},
  journal = {J. Chem. Phys.},
  issue = {11},
  doi = {10.1063/1.443766}
}

 @ARTICLE{mitra15,
 author = "C. Mitra and J. T. Krogel and J. A. Santana and F. A. Reboredo",
 title = {Many-body {\it ab initio} diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO},
 year = "2015",
 journal = "J.\ Chem.\ Phys.",
 volume = "143",
 pages = "164710"
 }
 
 #VASP
  @ARTICLE{kresse94,
 author = "G. Kresse and J. Hafner",
 title = {{\it Ab initio} molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium},
 year = "1994",
 journal = "Phys.\ Rev.\ B",
 volume = "49",
 pages = "14251-14269"
 }
 
  @ARTICLE{kresse96,
 author = "G. Kresse and J. Furthm$\text{\"{u}}$ller",
 title = {Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set},
 year = "1996",
 journal = "Comput.\ Mater.\ Sci.",
 volume = "6",
 pages = "15-50"
 }
 
  @ARTICLE{blochl94,
 author = "P. E. Bl$\text{\"{o}}$chl",
 title = {Projector augmented-wave method},
 year = "1994",
 journal = "Phys.\ Rev.\ B",
 volume = "50",
 pages = "17953-17979"
 }
 
 @ARTICLE{kresse99,
 author = "G. Kresse and D. Joubert",
 title = {From ultrasoft pseudopotentials to the projector augmented-wave method},
 year = "1999",
 journal = "Phys.\ Rev.\ B",
 volume = "59",
 pages = "1758-1775"
 }
 
 #TMO+U QMC
 @ARTICLE{foyevtsova14,
 author = "K. Foyevtsova and J. T. Krogel and J. Kim and P. R. C. Kent and E. Dagotto and F. A. Reboredo",
 title = {{\it Ab initio} Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca$_2$CuO$_3$},
 year = "2014",
 journal = "Phys.\ Rev.\ X",
 volume = "4",
 pages = "031003"
 }
 
  @ARTICLE{benali16,
 author = "A. Benali and L. Shulenburger and J. T. Krogel and X. Zhong and P. R. C. Kent and O. Heinonen",
 title = {Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the Ti$_4$O$_7$ Magn\'{e}li phase},
 year = "2016",
 journal = "Phys.\ Chem.\ Chem.\ Phys.",
 volume = "18",
 pages = "18323-18335"
 }
 
 @ARTICLE{luo16,
 author = "Y. Luo and A. Benali and L. Shulenburger and J. T. Krogel and O. Heinonen and P. R. C. Kent",
 title = {Phase stability of TiO$_2$ polymorphs from diffusion Quantum Monte Carlo},
 year = "2016",
 journal = "New\ J.\ Phys.",
 volume = "18",
 pages = "113049"
 }

 @article{drummond08,
 author = "N. D. Drummond and R. J. Needs and A. Sorouri and W. M. C. Foulkes",
 title = {Finite-size errors in continuum quantum Monte Carlo calculations},
 year = "2008",
 journal = "Phys.\ Rev.\ B",
 volume = "78",
 pages = "125106"
}

 @article{chiesa06,
 author = "S. Chiesa and D. M. Ceperley and R. M. Martin and M. Holzmann",
 title = {Finite-Size Error in Many-Body Simulations with Long-Range Interactions},
 year = "2006",
 journal = "Phys.\ Rev.\ Lett.",
 volume = "97",
 pages = "076404"
}
 
   @ARTICLE{yan01,
 author = "Y. Yan and S. B. Zhang and S. T. Pantelides",
 title = {Control of Doping by Impurity Chemical Potentials: Predictions for p-Type ZnO},
 year = "2001",
 journal = "Phys.\ Rev.\ Lett.",
 volume = "86",
 pages = "5723-5726"
 }

  @ARTICLE{wang14,
 author = "Y. Wang and R. Zhang and J. Li and L. Li and S. Lin",
 title = {First-principles study on transition metal-doped anatase TiO$_2$},
 year = "2014",
 journal = "Nanoscale\ Res.\ Lett.",
 volume = "9",
 pages = "46"
 }
 
  @ARTICLE{medvedev17,
 author = "M. G. Medvedev and I. S. Bushmarinov and J. Sun and J. P. Perdew and K. A. Lyssenko",
 title = {Density functional theory is straying from the path toward the exact functional},
 year = "2017",
 journal = "Science",
 volume = "355",
 pages = "49-52"
 }
 
 @book{lide95,
  title={CRC Handbook of Chemistry and Physics, 75th Ed.},
  author={D. R. Lide},
  volume={},
  number={},
  year={1995},
  publisher={CRC Press}
}

@article{QE2009,
  title={QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials},
  author={Paolo, Giannozzi and Stefano, B and Nicola, B and Matteo, C and Roberto, C and Carlo, C and Davide, C and Guido, LC and Matteo, C and Ismaila, D and Dal Corso, A},
  journal={J. Phys.: Condens. Matter},
  volume={21},
  number={39},
  pages={395502},
  year={2009}
}

@article{anisimov1991,
  title={Band theory and Mott insulators: Hubbard U instead of Stoner I},
  author={Anisimov, Vladimir I and Zaanen, Jan and Andersen, Ole K},
  journal={Physical Review B},
  volume={44},
  number={3},
  pages={943},
  year={1991},
  publisher={APS}
}

@article{perdew1981,
  title={Self-interaction correction to density-functional approximations for many-electron systems},
  author={Perdew, John P and Zunger, Alex},
  journal={Physical Review B},
  volume={23},
  number={10},
  pages={5048},
  year={1981},
  publisher={APS}
}

@article{kulik2006,
  title={Density functional theory in transition-metal chemistry: A self-consistent Hubbard U approach},
  author={Kulik, Heather J and Cococcioni, Matteo and Scherlis, Damian A and Marzari, Nicola},
  journal={Physical Review Letters},
  volume={97},
  number={10},
  pages={103001},
  year={2006},
  publisher={APS}
}

@article{zhang2008,
  title={Stability and magnetism of vacancy in NiO: a GGA+ U study},
  author={Zhang, W-B and Yu, N and Yu, W-Y and Tang, B-Y},
  journal={The European Physical Journal B},
  volume={64},
  number={2},
  pages={153--158},
  year={2008},
  publisher={Springer}
}

  @ARTICLE{yu12,
 author = "J. Yu and K. M. Rosso and S. M. Bruemmer",
 title = {Charge and Ion Transport in NiO and Aspects of Ni Oxidation from First Principles},
 year = "2012",
 journal = "J.\ Phys.\ Chem.\ C",
 volume = "116",
 pages = "1948-1954"
 }
 
  @ARTICLE{shulenburger13,
 author = {L. Shulenburger and T. R. Mattsson},
 title = {Quantum Monte Carlo applied to solids},
 year = {2013},
 journal = {Phys.\ Rev.\ B},
 volume = {88},
 number = {24},
 pages = {245117},
 doi = {10.1103/PhysRevB.88.245117},
 }
 
 @ARTICLE{shulenburger15,
 author = {L. Shulenburger and A. D. Baczewski and Z. Zhu and J. Guan and D. Tom$\text{\'{a}}$nek},
 title = {The Nature of the Interlayer Interaction in Bulk and Few-Layer Phosphorus},
 year = {2015},
 journal = {Nano\ Lett.},
 volume = {15},
 number = {12},
 pages = {8170-8175},
 doi = {10.1021/acs.nanolett.5b03615},
 } 
 
  @ARTICLE{benali14,
 author = {A. Benali and L. Shulenburger and N. A. Romero and J. Kim and O. A. von Lilienfeld},
 title = {Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions},
 year = {2014},
 journal = {J.\ Chem.\ Theory\ Comput.},
 volume = {10},
 number = {8},
 pages = {3417-3422},
 doi = {10.1021/ct5003225},
 }
 
 @ARTICLE{ganesh14,
 author = {P. Ganesh and J. Kim and C. Park and M. Yoon and F. A. Reboredo and P. R. C. Kent},
 title = {Binding and Diffusion of Lithium in Graphite: Quantum Monte Carlo Benchmarks and Validation of van der Waals Density Functional Methods},
 year = {2014},
 journal = {J.\ Chem.\ Theory\ Comput.},
 volume = {10},
 number = {12},
 pages = {5318-5323},
 doi = {10.1021/ct500617z},
 }
 
   @ARTICLE{schiller15,
 author = "J. A. Schiller and L. K. Wagner and E. Ertekin",
 title = {Phase stability and properties of manganese oxide polymorphs: Assessment and insights from diffusion Monte Carlo},
 year = "2015",
 journal = "Phys.\ Rev.\ B",
 volume = "92",
 pages = "235209"
 }
 
 @ARTICLE{kolorenc10,
 author = "J. Koloren$\text{\v{c}}$ and S. Hu and L. Mitas",
 title = {Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals},
 year = "2010",
 journal = "Phys.\ Rev.\ B",
 volume = "82",
 pages = "115108"
 }
 
 @ARTICLE{kylanpaa17,
 author = "I. Kyl$\text{\"{a}}$np$\text{\"{a}\"{a}}$ and J. Balachandran and G. Panchapakesan and O. Heinonen and P. R. C. Kent and J. T. Krogel",
 title = {Accuracy of ab initio electron correlation and electron densities in vanadium dioxide},
 year = "2017",
 journal = "Phys.\ Rev.\ Materials\ (submitted)",
 volume = "",
 pages = "",
 }
 
 #DFT+U NiO
 @ARTICLE{cai09,
 author = "T. Cai and H. Han and Y. Yu and T. Gao and J. Du and L. Ha",
 title = {Study on the ground state of NiO: The LSDA (GGA)+U method},
 year = "2009",
 journal = "Physica\ B",
 volume = "404",
 pages = "89-94"
 }
 
 @ARTICLE{cococcioni05,
 author = "M. Cococcioni and S. de Gironicoli",
 title = {Linear response approach to the calculation of the effective interaction parameters in the LDA+U method},
 year = "2005",
 journal = "Phys.\ Rev.\ B",
 volume = "71",
 pages = "035105"
 }
 
  @ARTICLE{jiang10,
 author = "H. Jiang and R. I. Gomez-Abal and P. Rinke and M. Scheffler",
 title = {First-principles modeling of localized $d$ states with the GW@LDA+U approach},
 year = "2010",
 journal = "Phys.\ Rev.\ B",
 volume = "82",
 pages = "045108"
 }
 
   @ARTICLE{hugel97,
 author = "J. Hugel and M. Kamal",
 title = {The energy diagram of NiO within an LCAO-LSDA+U approach},
 year = "1997",
 journal = "J.\ Phys.:\ Condens.\Matter",
 volume = "9",
 pages = "647"
 }
 
  @book{fuggle88,
  title={Narrow Band Phenomena},
  author={J. C. Fuggle and G. A. Sawatzky and J. W. Allen and B. Brandow},
  volume={},
  number={},
  year={1988},
  publisher={Plenum, New York}
}

@book{kittel05,
  title={Introduction to Solid State Physics, 8th Ed.},
  author={Kittel, C.},
  volume={},
  number={},
  year={2005},
  publisher={John Wiley \& Sons, Inc.}
}
 
 @ARTICLE{droghetti13,
 author = "A. Droghetti and D. Alf$\text{\`{e}}$ and S. Sanvito",
 title = {Ground state of a spin-crossover molecule calculated by diffusion Monte Carlo},
 year = "2013",
 journal = "Phys.\ Rev.\ B",
 volume = "87",
 pages = "205114"
 }
 
 @ARTICLE{fhi-aims,
 author = "V. Blum and R. Gehrke and F. Hanke and P. Havu and V. Havu and X. Ren and K. Reuter and M. Scheffler",
 title = {Ab initio molecular simulations with numeric atom-centered orbitals},
 year = "2009",
 journal = "Computer Physics Communications",
 volume = "228",
 pages = "2175"
 }


@article{dubecky16,
	title = {Noncovalent {Interactions} by {Quantum} {Monte} {Carlo}},
	volume = {116},
	issn = {0009-2665},
	url = {http://dx.doi.org/10.1021/acs.chemrev.5b00577},
	doi = {10.1021/acs.chemrev.5b00577},
	abstract = {Quantum Monte Carlo (QMC) is a family of stochastic methods for solving quantum many-body problems such as the stationary Schrödinger equation. The review introduces basic notions of electronic structure QMC based on random walks in real space as well as its advances and adaptations to systems with noncovalent interactions. Specific issues such as fixed-node error cancellation, construction of trial wave functions, and efficiency considerations that allow for benchmark quality QMC energy differences are described in detail. Comprehensive overview of articles covers QMC applications to systems with noncovalent interactions over the last three decades. The current status of QMC with regard to efficiency, applicability, and usability by nonexperts together with further considerations about QMC developments, limitations, and unsolved challenges are discussed as well.},
	number = {9},
	urldate = {2016-11-18},
	journal = {Chemical Reviews},
	author = {Dubecký, Matúš and Mitas, Lubos and Jurečka, Petr},
	month = may,
	year = {2016},
	pages = {5188--5215}
}


@article{devaux15,
	title = {Electronic origin of the volume collapse in cerium},
	volume = {91},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.91.081101},
	doi = {10.1103/PhysRevB.91.081101},
	abstract = {The cerium α−γ phase transition is characterized by means of a many-body Jastrow-correlated wave function, which minimizes the variational energy of the first-principles scalar-relativistic Hamiltonian, and includes correlation effects in a nonperturbative way. Our variational ansatz accurately reproduces the structural properties of the two phases, and proves that even at temperature T=0K the system undergoes a first-order transition, with ab initio parameters which are seamlessly connected to the ones measured by experiment at finite T. We show that the transition is related to a complex rearrangement of the electronic structure, with a key role played by the p−f hybridization. The underlying mechanism unveiled by this work can hold in many Ce-bearing compounds, and more generally in other f-electron systems.},
	number = {8},
	urldate = {2015-03-06},
	journal = {Physical Review B},
	author = {Devaux, N. and Casula, M. and Decremps, F. and Sorella, S.},
	month = feb,
	year = {2015},
	pages = {081101}
}



@article{mostaani17,
	title = {Diffusion quantum {Monte} {Carlo} study of excitonic complexes in two-dimensional transition-metal dichalcogenides},
	url = {http://arxiv.org/abs/1706.04688},
	abstract = {Excitonic effects play a particularly important role in the optoelectronic behavior of two-dimensional semiconductors. To facilitate the interpretation of experimental photoabsorption and photoluminescence spectra we provide (i) statistically exact diffusion quantum Monte Carlo binding-energy data for a Mott-Wannier model of (donor/acceptor-bound) excitons, trions, and biexcitons in two-dimensional semiconductors in which charges interact via the Keldysh potential, (ii) contact pair-distribution functions to allow a perturbative description of contact interactions between charge carriers, and (iii) an analysis and classification of the different types of bright trion and biexciton that can be seen in single-layer molybdenum and tungsten dichalcogenides. We investigate the stability of biexcitons in which two charge carriers are indistinguishable, finding that they are only bound when the indistinguishable particles are several times heavier than the distinguishable ones. Donor/acceptor-bound biexcitons have similar binding energies to the experimentally measured biexciton binding energies. We predict the relative positions of all stable free and bound excitonic complexes of distinguishable charge carriers in the photoluminescence spectra of WSe\$\_2\$ and MoSe\$\_2\$.},
	urldate = {2017-06-17},
	journal = {arXiv:1706.04688 [cond-mat]},
	author = {Mostaani, E. and Szyniszewski, M. and Price, C. H. and Maezono, R. and Danovich, M. and Hunt, R. J. and Drummond, N. D. and Fal'ko, V. I.},
	month = jun,
	year = {2017},
	note = {arXiv: 1706.04688},
	keywords = {Condensed Matter - Mesoscale and Nanoscale Physics}
}


@article{yu17,
	title = {Fixed-node diffusion {Monte} {Carlo} description of nitrogen defects in zinc oxide},
	volume = {95},
	url = {http://link.aps.org/doi/10.1103/PhysRevB.95.075209},
	doi = {10.1103/PhysRevB.95.075209},
	abstract = {Using the fixed-node diffusion Monte Carlo (FN-DMC) method, we evaluate the formation energies and charge transition levels of substitutional nitrogen defects in the wide-band-gap semiconductor zinc oxide. The use of a direct-solution, many-body approach inherently secures a good description of electron-electron interactions, achieving high accuracy without adjustable parameters. According to FN-DMC nitrogen is a deep acceptor with a charge transition level 1.0(3) eV above the valence-band maximum when 72-atom supercells are used. This result falls on the lower end of typically reported hybrid density functional results for the same size supercells, which range from 1.0 to 1.8 eV. Further, residual finite-size effects due to charged defect image interactions in the 72-atom supercells are estimated by supercell extrapolation within hybrid density functional theory. When the finite-size correction is included, we obtain a deep acceptor at 1.6(3) eV. This result is in good agreement with recent experimental measurements. We also analyze the local compressibility of charge according to FN-DMC and common density functionals and find that the use of hybrid functionals obtains compressibilities in better agreement with the many-body theory. Our work illustrates the application of the FN-DMC method to a challenging point defect problem, demonstrating that uncertainties and approximations can be well controlled.},
	number = {7},
	urldate = {2017-03-04},
	journal = {Physical Review B},
	author = {Yu, Jaehyung and Wagner, Lucas K. and Ertekin, Elif},
	month = feb,
	year = {2017},
	pages = {075209}
}


@article{wagner14,
	title = {Effect of electron correlation on the electronic structure and spin-lattice coupling of high-T{$_c$} cuprates: {Quantum} {Monte} {Carlo} calculations},
	volume = {90},
	url = {https://link.aps.org/doi/10.1103/PhysRevB.90.125129},
	doi = {10.1103/PhysRevB.90.125129},
	abstract = {Electron correlation effects are particularly strong in high-temperature superconducting materials. Devising an accurate description of these materials has long been a challenge, with these strong correlation effects historically being considered impossible or impractical to simulate computationally. Using quantum Monte Carlo techniques, we have explicitly simulated electron correlations in several cuprate materials from first principles. These simulations accurately reproduce many important physical quantities of these materials, including the interaction-induced gap and superexchange coupling between copper spins, with no additional parameters beyond fundamental constants. We further investigate the dimensionless spin-lattice coupling parameter in the parent materials, showing that it varies dramatically, between 0.1 and 1.0, depending on the interlayer. This result indicates that the lattice and magnetic degrees of freedom are not independent in these systems, which may have ramifications for the origin of superconductivity.},
	number = {12},
	urldate = {2017-05-13},
	journal = {Physical Review B},
	author = {Wagner, Lucas K. and Abbamonte, Peter},
	month = sep,
	year = {2014},
	pages = {125129}
}


@article{santana16,
	title = {Cohesive energy and structural parameters of binary oxides of groups {IIA} and {IIIB} from diffusion quantum {Monte} {Carlo}},
	volume = {144},
	issn = {0021-9606, 1089-7690},
	url = {http://scitation.aip.org/content/aip/journal/jcp/144/17/10.1063/1.4947569},
	doi = {10.1063/1.4947569},
	abstract = {We have applied the diffusion quantum Monte Carlo (DMC) method to calculate the cohesive energy and the structural parameters of the binary oxides CaO, SrO, BaO, Sc2O3, Y2O3, and La2O3. The aim of our calculations is to systematically quantify the accuracy of the DMC method to study this type of metal oxides. The DMC results were compared with local, semi-local, and hybrid Density Functional Theory (DFT) approximations as well as with experimental measurements. The DMC method yields cohesive energies for these oxides with a mean absolute deviation from experimental measurements of 0.18(2) eV, while with local, semi-local, and hybrid DFT approximations, the deviation is 3.06, 0.94, and 1.23 eV, respectively. For lattice constants, the mean absolute deviations in DMC, local, semi-local, and hybrid DFT approximations are 0.017(1), 0.07, 0.05, and 0.04 Å, respectively. DMC is a highly accurate method, outperforming the DFT approximations in describing the cohesive energies and structural parameters of these binary oxides.},
	number = {17},
	urldate = {2016-05-03},
	journal = {Journal of Chemical Physics},
	author = {Santana, Juan A. and Krogel, Jaron T. and Kent, Paul R. C. and Reboredo, Fernando A.},
	month = may,
	year = {2016},
	keywords = {lattice constants, equations of state, elastic moduli, Cohesive energy calculations, Local density approximations},
	pages = {174707}
}


@article{santana15,
	title = {Structural stability and defect energetics of {ZnO} from diffusion quantum {Monte} {Carlo}},
	volume = {142},
	issn = {0021-9606, 1089-7690},
	url = {http://scitation.aip.org/content/aip/journal/jcp/142/16/10.1063/1.4919242},
	doi = {10.1063/1.4919242},
	abstract = {We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc interstitial, and hydrogen impurities in ZnO. We show that DMC is an accurate and practical method that can be used to characterize multiple properties of materials that are challenging for density functional theory (DFT) approximations. DMC agrees with experimental measurements to within 0.3 eV, including the band-gap of ZnO, the ionization potential of O and Zn, and the atomization energy of O2, ZnO dimer, and wurtzite ZnO. DMC predicts the oxygen vacancy as a deep donor with a formation energy of 5.0(2) eV under O-rich conditions and thermodynamic transition levels located between 1.8 and 2.5 eV from the valence band maximum. Our DMC results indicate that the concentration of zinc interstitial and hydrogen impurities in ZnO should be low under n-type and Zn- and H-rich conditions because these defects have formation energies above 1.4 eV under these conditions. Comparison of DMC and hybrid functionals shows that these DFT approximations can be parameterized to yield a general correct qualitative description of ZnO. However, the formation energy of defects in ZnO evaluated with DMC and hybrid functionals can differ by more than 0.5 eV.},
	number = {16},
	urldate = {2015-06-20},
	journal = {Journal of Chemical Physics},
	author = {Santana, Juan A. and Krogel, Jaron T. and Kim, Jeongnim and Kent, Paul R. C. and Reboredo, Fernando A.},
	month = apr,
	year = {2015},
	keywords = {density functional theory, Vacancies, Band gap, Laser Doppler velocimetry, Zinc, INCITE},
	pages = {164705}
}
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  title = {Quantum Monte Carlo simulations of solids},
  author = {Foulkes, W. M. C. and Mitas, L. and Needs, R. J. and Rajagopal, G.},
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  volume = {73},
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  pages = {33--83},
  numpages = {0},
  year = {2001},
  month = {Jan},
  publisher = {American Physical Society},
  OPTdoi = {10.1103/RevModPhys.73.33},
  OPTurl = {http://link.aps.org/doi/10.1103/RevModPhys.73.33}
}
@article{WNJK17,
  title={The Importance of Being Self-Consistent},
  author={Wasserman, Adam and Nafziger, Jonathan and Jiang, Kaili and Kim, Min-Cheol and Sim, Eunji and Burke, Kieron},
  journal={Annual Review of Physical Chemistry},
  volume={68},
  number={1},
  pages={555-581},
  year={2017},
  publisher={Annual Reviews 4139 El Camino Way, PO Box 10139, Palo Alto, California 94303-0139, USA}
}

@article{SCO_Burke,
title = {Benchmarks and reliable DFT results for spin gaps of small ligand Fe(II) complexes},
author = {Song, Suhwan and Kim, Min-Cheol and Sim, Eunji and Benali,  Anouar and Heinonen, Olle
 and Burke, Kieron},
 urldate = {2017-08-28},
	journal = {arXiv:1708.08425 [cond-mat]},
	month = Aug,
	year = {2017},
	note = {arXiv: 1708.08425}
    }
    
@article{Yu2015,
author = {Jaehyung Yu and Lucas K. Wagner and Elif Ertekin},
title = {Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide},
journal = {The Journal of Chemical Physics},
volume = {143},
number = {22},
pages = {224707},
year = {2015},
doi = {10.1063/1.4937421},
URL = {https://doi.org/10.1063/1.4937421}
}

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  title={Applications of quantum Monte Carlo methods in condensed systems},
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  volume={74},
  number={2},
  pages={026502},
  year={2011},
  publisher={IOP Publishing}
}

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  pages={R5467},
  year={1995},
  publisher={APS}
}


  @MISC{SI03,
  note = {{See Supplemental Material at [URL will be
  inserted by publisher] for more information on the DMC spin densities}}
 }
 
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  title={The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals},
  author={Zhao, Yan and Truhlar, Donald G},
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  year={2011},
  publisher={ACS Publications}
}



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  title={Sintering-Resistant Single-Site Nickel Catalyst Supported by Metal--Organic Framework},
  author={Li, Zhanyong and Schweitzer, Neil M and League, Aaron B and Bernales, Varinia and Peters, Aaron W and Getsoian, Andrew “Bean” and Wang, Timothy C and Miller, Jeffrey T and Vjunov, Aleksei and Fulton, John L and Lercher, Johannes A and Cramer, Christopher J and Gagliardi, Laura and Hupp, Joseph T and Farha, Omar K},
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  year={2016},
  publisher={ACS Publications}
}

@article{pahls2017inorgchem,
  title={Computational Screening of Bimetal-Functionalized Zr6O8 MOF Nodes for Methane C--H Bond Activation},
  author={Pahls, Dale R and Ortu{\~n}o, Manuel A and Winegar, Peter H and Cramer, Christopher J and Gagliardi, Laura},
  journal={Inorganic Chemistry},
  volume={56},
  number={15},
  pages={8739--8743},
  year={2017},
  publisher={ACS Publications}
}

@article{kim2015jpcl,
  title={Improved DFT potential energy surfaces via improved densities},
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  number={19},
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  year={2015},
  publisher={ACS Publications}
}

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  title={Hybrid porous solids: past, present, future},
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@article{rogge2017,
  title={Metal--organic and covalent organic frameworks as single-site catalysts},
  author={Rogge, Sven MJ and Bavykina, Anastasiya and Hajek, Julianna and Garcia, Hermenegildo and Olivos-Suarez, Alma I and Sep{\'u}lveda-Escribano, Antonio and Vimont, Alexandre and Clet, Guillaume and Bazin, Philippe and Kapteijn, Freek and Daturi, M},
  journal={Chemical Society Reviews},
  volume={46},
  number={11},
  pages={3134--3184},
  year={2017},
  publisher={Royal Society of Chemistry}
}

@article{tkatchenko2009,
  title={Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data},
  author={Tkatchenko, Alexandre and Scheffler, Matthias},
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  number={7},
  pages={073005},
  year={2009},
  publisher={APS}
}

% importance sampling
%   grimm1971 is first, but people often cite kalos
@article{kalos1974,
  title = {Helium at zero temperature with hard-sphere and other forces},
  author = {Kalos, M. H. and Levesque, D. and Verlet, L.},
  journal = {Phys. Rev. A},
  volume = {9},
  issue = {5},
  pages = {2178--2195},
  numpages = {0},
  year = {1974},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevA.9.2178},
  url = {http://link.aps.org/doi/10.1103/PhysRevA.9.2178}
}

% DMC
@article{grimm1971,
  title={Monte-Carlo solution of Schr{\"o}dinger's equation},
  author={Grimm, RC and Storer, RG},
  journal={J. Comput. Phys.},
  volume={7},
  number={1},
  pages={134--156},
  year={1971},
  publisher={Elsevier}
}
@article{Morales12,
  author = {Morales, Miguel A. and McMinis, Jeremy and Clark, Bryan K. and Kim, Jeongnim and Scuseria, Gustavo E.},
  title = {Multideterminant Wave Functions in Quantum Monte Carlo},
  journal = {Journal of Chemical Theory and Computation},
  volume = {8},
  number = {7},
  pages = {2181-2188},
  year = {2012}
}
@article{Caffarel16,
   author = "Caffarel, Michel and Applencourt, Thomas and Giner, Emmanuel and Scemama, Anthony",
   title = "Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule",
   journal = "J. Chem. Phys.",
   year = "2016",
   volume = "144",
   number = "15",
   eid = 151103,
   pages = "",
   url = "http://scitation.aip.org/content/aip/journal/jcp/144/15/10.1063/1.4947093",
}

@article{Holmes2016,
author = {Holmes, Adam A. and Tubman, Norm M. and Umrigar, C. J.},
title = {Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling},
journal = {Journal of Chemical Theory and Computation},
volume = {12},
number = {8},
pages = {3674-3680},
year = {2016},
doi = {10.1021/acs.jctc.6b00407},
    note ={PMID: 27428771},

URL = { 
        http://dx.doi.org/10.1021/acs.jctc.6b00407
    
},
eprint = { 
        http://dx.doi.org/10.1021/acs.jctc.6b00407
    
}

}

@article{Wagner2015,
  title = {Computation of the Correlated Metal-Insulator Transition in Vanadium Dioxide from First Principles},
  author = {Zheng, Huihuo and Wagner, Lucas K.},
  journal = {Phys. Rev. Lett.},
  volume = {114},
  issue = {17},
  pages = {176401},
  numpages = {5},
  year = {2015},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.114.176401},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.114.176401}
}

@article{WAGNER2003,
title = "A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules",
journal = "Chemical Physics Letters",
volume = "370",
number = "3",
pages = "412 - 417",
year = "2003",
issn = "0009-2614",
doi = "https://doi.org/10.1016/S0009-2614(03)00128-3",
url = "http://www.sciencedirect.com/science/article/pii/S0009261403001283",
author = "Lucas Wagner and Lubos Mitas"
}


@article{Koseki2008,
author = {Jun Koseki and Ryo Maezono and Masanori Tachikawa and M. D. Towler and R. J. Needs},
title = {Quantum Monte Carlo study of porphyrin transition metal complexes},
journal = {The Journal of Chemical Physics},
volume = {129},
number = {8},
pages = {085103},
year = {2008},
doi = {10.1063/1.2966003},

URL = { 
        https://doi.org/10.1063/1.2966003
    
},
eprint = { 
        https://doi.org/10.1063/1.2966003
    
}

}

@article{Horvathova2012,
  title = {Spin Multiplicity and Symmetry Breaking in Vanadium-Benzene Complexes},
  author = {Horv\'athov\'a, L. and Dubeck\'y, M. and Mitas, L. and \ifmmode \check{S}\else \v{S}\fi{}tich, I.},
  journal = {Phys. Rev. Lett.},
  volume = {109},
  issue = {5},
  pages = {053001},
  numpages = {5},
  year = {2012},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.109.053001},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.109.053001}
}

@ARTICLE{Benali2017,
   author = {{Benali}, A. and {Shin}, H. and {Luo}, Y. and Crabb, E. and {Lopez-Bezanilla}, A. and 
	{Ratcliff}, L.~E. and {Jokisaari}, A.~M. and {Heinonen}, O.},
    title = {Zirconia and hafnia polymorphs -- ground state structural properties from diffusion Monte Carlo},
  journal = {ArXiv e-prints},
archivePrefix = {arXiv},
   eprint = {1708.09424},
 primaryClass = {cond-mat.mtrl-sci},
 keywords = {Condensed Matter - Materials Science},
     year = 2017,
    month = aug,
   adsurl = {http://adsabs.harvard.edu/abs/2017arXiv170809424B},
  adsnote = {Provided by the SAO/NASA Astrophysics Data System}
}

@article{Dubecky2017,
author = {Dubeck{\'{y}}, Mat{\'u}{\v{s}}},
title = {Noncovalent Interactions by Fixed-Node Diffusion Monte Carlo: Convergence of Nodes and Energy Differences vs Gaussian Basis-Set Size},
journal = {Journal of Chemical Theory and Computation},
volume = {13},
number = {8},
pages = {3626-3635},
year = {2017},
doi = {10.1021/acs.jctc.7b00537},
    note ={PMID: 28686834},

URL = { 
        http://dx.doi.org/10.1021/acs.jctc.7b00537
    
},
eprint = { 
        http://dx.doi.org/10.1021/acs.jctc.7b00537
    
}

}

 
 @inproceedings{Mathuriya2017-1,
 author = {Mathuriya, Amrita and Luo, Ye and Clay,III, Raymond C. and Benali, Anouar and Shulenburger, Luke and Kim, Jeongnim},
 title = {Embracing a New Era of Highly Efficient and Productive Quantum Monte Carlo Simulations},
 booktitle = {Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis},
 series = {SC '17},
 year = {2017},
 isbn = {978-1-4503-5114-0},
 location = {Denver, Colorado},
 pages = {38:1--38:12},
 articleno = {38},
 numpages = {12},
 url = {http://doi.acm.org/10.1145/3126908.3126952},
 doi = {10.1145/3126908.3126952},
 acmid = {3126952},
 publisher = {ACM},
 address = {New York, NY, USA},
 keywords = {CPUs, QMC, optimizations, portability, vectorization},
} 

@INPROCEEDINGS{Mathuriya2017-0,
author={A. Mathuriya and Y. Luo and A. Benali and L. Shulenburger and J. Kim},
booktitle={2017 IEEE International Parallel and Distributed Processing Symposium (IPDPS)},
title={Optimization and Parallelization of B-Spline Based Orbital Evaluations in QMC on Multi/Many-Core Shared Memory Processors},
year={2017},
volume={},
number={},
pages={213-223},
keywords={Monte Carlo methods;cache storage;microprocessor chips;multiprocessing systems;parallel processing;performance evaluation;quantum computing;splines (mathematics);B-spline based orbital evaluations;B-spline based orbital representations;BlueGene-Q processor;Intel Xeon Phi processor 7250P;Intel Xeon processor E5v4 CPU;KNL;QMC;SIMD efficiency;SoA;array-of-structures;distinct cache-coherent architectures;four-dimensional array;modern CPU;multi-many-core shared memory processors;node-level optimizations;quantum Monte Carlo simulations;roofline performance analysis;structure-of-arrays;wide vector units;Computer architecture;Instruction sets;Monte Carlo methods;Optimization;Splines (mathematics);Three-dimensional displays;AoSoA;B-spline;QMC;SoA;cache-blocking;data-layouts;roofline;vectorization},
doi={10.1109/IPDPS.2017.33},
ISSN={},
month={May},}

@book{hybridrep,
author = {Y. Luo and K. Esler and P. R.C. Kent and L. Shulenburger},
title={An accurate, compact and computationally efficient representation of orbitals for quantum Monte Carlo calculations},
  author={Luo, Ye and Esler, Kenneth and Kent, Paul and Shulenburger, Luke},
  booktitle={APS March Meeting Abstracts},
  year={2017}
}


@article{perdew1992,
  title={Accurate and simple analytic representation of the electron-gas correlation energy},
  author={Perdew, John P and Wang, Yue},
  journal={Physical Review B},
  volume={45},
  number={23},
  pages={13244},
  year={1992},
  publisher={APS}
}
@article{shin2017,
  title={Electronic properties of doped and defective NiO: A quantum Monte Carlo study},
  author={Shin, Hyeondeok and Luo, Ye and Ganesh, Panchapakesan and Balachandran, Janakiraman and Krogel, Jaron T and Kent, Paul RC and Benali, Anouar and Heinonen, Olle},
  journal={Physical Review Materials},
  volume={1},
  number={7},
  pages={073603},
  year={2017},
  publisher={APS}
}
@article{Shin2017-2,
author = {Shin, Hyeondeok and Kim, Jeongnim and Lee, Hoonkyung and Heinonen, Olle and Benali, Anouar and Kwon, Yongkyung},
title = {Nature of Interlayer Binding and Stacking of sp–sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study},
journal = {Journal of Chemical Theory and Computation},
volume = {13},
number = {11},
pages = {5639-5646},
year = {2017},
doi = {10.1021/acs.jctc.7b00747},
    note ={PMID: 28945968},

URL = { 
        http://dx.doi.org/10.1021/acs.jctc.7b00747
    
},
eprint = { 
        http://dx.doi.org/10.1021/acs.jctc.7b00747
    
}

}
@article{Song2018,
author = {Song, Suhwan and Kim, Min-Cheol and Sim, Eunji and Benali, Anouar and Heinonen, Olle and Burke, Kieron},
title = {Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes},
journal = {Journal of Chemical Theory and Computation},
volume = {14},
number = {5},
pages = {2304-2311},
year = {2018},
doi = {10.1021/acs.jctc.7b01196},
note ={PMID: 29614856},
URL = {https://doi.org/10.1021/acs.jctc.7b01196},
eprint = {https://doi.org/10.1021/acs.jctc.7b01196}
}


@article{Petruzielo2012,
author = {Petruzielo, F R and Toulouse, Julien and Umrigar, C J},
doi = {10.1063/1.3697846},
OPTissn = {1089-7690},
  journal = {The Journal of Chemical Physics},
mendeley-groups = {QMC-methods},
month = {mar},
number = {12},
pages = {124116},
pmid = {22462844},
publisher = {AIP Publishing},
title = {{Approaching chemical accuracy with quantum Monte Carlo.}},
OPTurl = {http://scitation.aip.org/content/aip/journal/jcp/136/12/10.1063/1.3697846},
volume = {136},
year = {2012}
}


@article{Doblhoff-Dier2016,
author = {Doblhoff-Dier, Katharina and Meyer, Jörg and Hoggan, Philip E. and Kroes, Geert-Jan and Wagner, Lucas K.},
title = {Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules},
journal = {Journal of Chemical Theory and Computation},
volume = {12},
number = {6},
pages = {2583-2597},
year = {2016},
doi = {10.1021/acs.jctc.6b00160},
note ={PMID: 27175914},
URL = {http://dx.doi.org/10.1021/acs.jctc.6b00160},
eprint = {http://dx.doi.org/10.1021/acs.jctc.6b00160}
}


@article{Krogel2016,
author = {Krogel, Jaron T. and Santana, Juan A. and Reboredo, Fernando A.},
doi = {10.1103/PhysRevB.93.075143},
file = {:homes/yeluo/Downloads/tmpp.pdf:pdf;:homes/yeluo/Downloads/PhysRevB.93.075143.pdf:pdf},
OPTissn = {2469-9950},
journal = {Physical Review B},
mendeley-groups = {pseudopotential},
number = {7},
pages = {075143},
title = {{Pseudopotentials for quantum Monte Carlo studies of transition metal oxides}},
OPTurl = {http://link.aps.org/doi/10.1103/PhysRevB.93.075143},
volume = {93},
year = {2016}
}


@article{Zheng2015,
author = {Zheng, Huihuo and Wagner, Lucas K},
doi = {10.1103/PhysRevLett.114.176401},
OPTissn = {1079-7114},
journal = {Physical Review Letters},
mendeley-groups = {TMO},
month = {may},
number = {17},
pages = {176401},
pmid = {25978243},
publisher = {American Physical Society},
title = {{Computation of the correlated metal-insulator transition in vanadium dioxide from first principles.}},
OPTurl = {http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.114.176401},
volume = {114},
year = {2015}
}
@article{Kim_2018,
	doi = {10.1088/1361-648x/aab9c3},
	url = {https://doi.org/10.1088%2F1361-648x%2Faab9c3},
	year = 2018,
	month = {apr},
	publisher = {{IOP} Publishing},
	volume = {30},
	number = {19},
	pages = {195901},
	author = {Jeongnim Kim and Andrew D Baczewski and Todd D Beaudet and Anouar Benali and M Chandler Bennett and Mark A Berrill and Nick S Blunt and Edgar Josu{\'{e}} Landinez Borda and Michele Casula and David M Ceperley and Simone Chiesa and Bryan K Clark and Raymond C Clay and Kris T Delaney and Mark Dewing and Kenneth P Esler and Hongxia Hao and Olle Heinonen and Paul R C Kent and Jaron T Krogel and Ilkka Kylänpää and Ying Wai Li and M Graham Lopez and Ye Luo and Fionn D Malone and Richard M Martin and Amrita Mathuriya and Jeremy McMinis and Cody A Melton and Lubos Mitas and Miguel A Morales and Eric Neuscamman and William D Parker and Sergio D Pineda Flores and Nichols A Romero and Brenda M Rubenstein and Jacqueline A R Shea and Hyeondeok Shin and Luke Shulenburger and Andreas F Tillack and Joshua P Townsend and Norm M Tubman and Brett Van Der Goetz and Jordan E Vincent and D ChangMo Yang and Yubo Yang and Shuai Zhang and Luning Zhao},
	title = {{QMCPACK}: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids},
	journal = {Journal of Physics: Condensed Matter},
	annote = {QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum Monte Carlo algorithms include variational, diffusion, and reptation Monte Carlo. QMCPACK uses Slater–Jastrow type trial wavefunctions in conjunction with a sophisticated optimizer capable of optimizing tens of thousands of parameters. The orbital space auxiliary-field quantum Monte Carlo method is also implemented, enabling cross validation between different highly accurate methods. The code is specifically optimized for calculations with large numbers of electrons on the latest high performance computing architectures, including multicore central processing unit and graphical processing unit systems. We detail the program’s capabilities, outline its structure, and give examples of its use in current research calculations. The package is available at http://qmcpack.org.}
}
@Misc{PYSCF,
  title = {PySCF: the Python‐based simulations of chemistry framework},
  author = {Qiming Sun and Timothy C. Berkelbach and Nick S. Blunt and George H. Booth and Sheng Guo and Zhendong Li and Junzi Liu and James D. McClain and Elvira R. Sayfutyarova and Sandeep Sharma and Sebastian Wouters and Garnet Kin‐Lic Chan},
  year = {2017},
  journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
  volume = {8},
  number = {1},
  pages = {e1340},
  doi = {10.1002/wcms.1340},
  url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/wcms.1340},
  eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1340},
}
@article{Hom1975,
author = "Hom, T. and Kiszenik, W. and Post, B.",
title = "{Accurate lattice constants from multiple reflection measurements. II. Lattice constants of germanium silicon, and diamond}",
journal = "Journal of Applied Crystallography",
year = "1975",
volume = "8",
number = "4",
pages = "457--458",
month = "Aug",
doi = {10.1107/S0021889875010965},
url = {https://doi.org/10.1107/S0021889875010965},
abstract = {The lattice constants of a diamond platelet and of large single, undoped, crystals of silicon and germanium have been determined from measurements of multiple diffraction patterns by the method described in Part I [Post (1975). {\it J. Appl. Cryst}. {\bf 8}, 452{--}456]. The mean values, based on measurements of eight to twelve reflections, and their standard deviations are: diamond {\it a} = 3.566986{\AA}, {\it Aa}/{\it a} = 2.6 {$\times$} 10{$-$}6; silicon {\it a} = 5.430941{\AA}, {\it Aa}/{\it a} = 2 {$\times$} 10{$-$}6; germanium {\it a} = 5.657820{\AA}, {\it {$\Delta$}a}/{\it a} = 1.6 {$\times$} 10${\sp {$-$}6}$.},
}
@article{Hohenberg1964,
abstract = {This paper deals with the ground state of an interacting electron gas in an external potential v(r). It is proved that there exists a universal functional of the density, F[n(r)], independent of v(r), such that the expression E≡∫v(r)n(r)dr+F[n(r)] has as its minimum value the correct ground-state energy associated with v(r). The functional F[n(r)] is then discussed for two situations: (1) n(r)=n0+{\~{n}}(r), {\~{n}}n0≪1, and (2) n(r)=ϕ(rr0) with ϕ arbitrary and r0→∞. In both cases F can be expressed entirely in terms of the correlation energy and linear and higher order electronic polarizabilities of a uniform electron gas. This approach also sheds some light on generalized Thomas-Fermi methods and their limitations. Some new extensions of these methods are presented.},
archivePrefix = {arXiv},
arxivId = {1108.5632},
author = {Hohenberg, P and Kohn, W},
doi = {10.1103/PhysRevB.7.1912},
eprint = {1108.5632},
isbn = {0163-1829},
issn = {01631829},
journal = {Phys. Rev.},
mendeley-groups = {DFT},
month = {nov},
number = {3B},
pages = {B864},
pmid = {14995397},
publisher = {American Physical Society},
title = {{The Inhomogeneous Electron Gas}},
url = {http://link.aps.org/doi/10.1103/PhysRev.136.B864$\backslash$nhttp://journals.aps.org/pr/abstract/10.1103/PhysRev.136.B864},
volume = {136},
year = {1964}
}

@article{Kohn1965,
abstract = {From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to self-consistent equations analogous to the Hartree and Hartree-Fock equations, respectively. In these equations the exchange and correlation portions of the chemical potential of a uniform electron gas appear as additional effective potentials. (The exchange portion of our effective potential differs from that due to Slater by a factor of 2/3.) Electronic systems at finite temperatures and in magnetic fields are also treated by similar methods. An appendix deals with a further correction for systems with short-wavelength density oscillations.},
author = {Kohn, W. and Sham, L. J.},
doi = {10.1103/PhysRev.140.A1133},
isbn = {9783540373674},
issn = {0031899X},
journal = {Physical Review},
mendeley-groups = {DFT},
month = {nov},
number = {4A},
pages = {A1133--A1138},
pmid = {20432011},
publisher = {American Physical Society},
title = {{Self-consistent equations including exchange and correlation effects}},
url = {http://journals.aps.org/pr/abstract/10.1103/PhysRev.140.A1133},
volume = {140},
year = {1965}
}

@article{qe:main,
abstract = {QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.},
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 {Dal Corso}, Andrea and de Gironcoli, Stefano and Fabris, Stefano and Fratesi, Guido and Gebauer, Ralph and Gerstmann, Uwe and Gougoussis, Christos and Kokalj, Anton and Lazzeri, Michele and Martin-Samos, Layla and Marzari, Nicola and Mauri, Francesco and Mazzarello, Riccardo and Paolini, Stefano and Pasquarello, Alfredo and Paulatto, Lorenzo and Sbraccia, Carlo and Scandolo, Sandro and Sclauzero, Gabriele and Seitsonen, Ari P and Smogunov, Alexander and Umari, Paolo and Wentzcovitch, Renata M},
doi = {10.1088/0953-8984/21/39/395502},
issn = {1361-648X},
journal = {Journal of physics. Condensed matter : an Institute of Physics journal},
language = {en},
mendeley-groups = {DFT},
month = {sep},
number = {39},
pages = {395502},
pmid = {21832390},
publisher = {IOP Publishing},
title = {{QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials.}},
url = {http://iopscience.iop.org/article/10.1088/0953-8984/21/39/395502},
volume = {21},
year = {2009}
}
@article{PBE,
  title = {Generalized Gradient Approximation Made Simple},
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  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.77.3865},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.77.3865}
}
@article{B3LYP1,
author = {Becke,Axel D. },
title = {Density‐functional thermochemistry. III. The role of exact exchange},
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pages = {5648-5652},
year = {1993},
doi = {10.1063/1.464913},
URL = {https://doi.org/10.1063/1.464913},
eprint = {https://doi.org/10.1063/1.464913}
}

@article{B3LYP2,
  title = {Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density},
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  volume = {37},
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  numpages = {0},
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  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.37.785},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.37.785}
}

@article{B3LYP3,
author = {Vosko, S. H. and Wilk, L. and Nusair, M.},
title = {Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis},
journal = {Canadian Journal of Physics},
volume = {58},
number = {8},
pages = {1200-1211},
year = {1980},
doi = {10.1139/p80-159},

URL = { 
        https://doi.org/10.1139/p80-159
    
},
eprint = { 
        https://doi.org/10.1139/p80-159
    
}

}
@article{B3LYP4,
author = {Stephens, P. J. and Devlin, F. J. and Chabalowski, C. F. and Frisch, M. J.},
title = {Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields},
journal = {The Journal of Physical Chemistry},
volume = {98},
number = {45},
pages = {11623-11627},
year = {1994},
doi = {10.1021/j100096a001},

URL = { 
        https://doi.org/10.1021/j100096a001
    
},
eprint = { 
        https://doi.org/10.1021/j100096a001
    
}

}

@article{BFD2,
author = {Burkatzki,M.  and Filippi,Claudia  and Dolg,M. },
title = {Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations},
journal = {The Journal of Chemical Physics},
volume = {129},
number = {16},
pages = {164115},
year = {2008},
doi = {10.1063/1.2987872},

URL = { 
        https://doi.org/10.1063/1.2987872
    
},
eprint = { 
        https://doi.org/10.1063/1.2987872
    
}

}


@article{BFD1,
author = {Burkatzki,M.  and Filippi,C.  and Dolg,M. },
title = {Energy-consistent pseudopotentials for quantum Monte Carlo           calculations},
journal = {The Journal of Chemical Physics},
volume = {126},
number = {23},
pages = {234105},
year = {2007},
doi = {10.1063/1.2741534},

URL = { 
        https://doi.org/10.1063/1.2741534
    
},
eprint = { 
        https://doi.org/10.1063/1.2741534
    
}

}


@ARTICLE{foulkes01,
   author = "W. M. C. Foulkes and L. Mitas and R. J. Needs and G. Rajagopal",
   year = "2001",
   journal = "Rev.\ Mod.\ Phys.",
   volume = "73",
   pages = "33"
}% Fixed-node approximation

@ARTICLE{umrigar07,
   author = "C. J. Umrigar and J. Toulouse and C. Filippi and S. Sorella and R. G. Henning",
   year = "2007",
   journal = "Phys.\ Rev.\ Lett.",
   volume = "98",
   pages = "110201"
}% linear method optimization

@article{sharma2017,
author = {Sharma, Sandeep and Holmes, Adam A. and Jeanmairet, Guillaume and Alavi, Ali and Umrigar, C. J.},
title = {Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory},
journal = {Journal of Chemical Theory and Computation},
volume = {13},
number = {4},
pages = {1595-1604},
year = {2017},
doi = {10.1021/acs.jctc.6b01028},
    note ={PMID: 28263594},

URL = { 
        https://doi.org/10.1021/acs.jctc.6b01028
    
},
eprint = { 
        https://doi.org/10.1021/acs.jctc.6b01028
    
}

}


@article{Garniron2017,
author = {Garniron,Yann  and Scemama,Anthony  and Loos,Pierre-François  and Caffarel,Michel },
title = {Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory},
journal = {The Journal of Chemical Physics},
volume = {147},
number = {3},
pages = {034101},
year = {2017},
doi = {10.1063/1.4992127},

URL = { 
        https://doi.org/10.1063/1.4992127
    
},
eprint = { 
        https://doi.org/10.1063/1.4992127
    
}

}
@article{Bender69,
  title = {Studies in Configuration Interaction: The First-Row Diatomic Hydrides},
  author = {Bender, Charles F. and Davidson, Ernest R.},
  journal = {Phys. Rev.},
  volume = {183},
  issue = {1},
  pages = {23--30},
  numpages = {0},
  year = {1969},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRev.183.23},
  url = {https://link.aps.org/doi/10.1103/PhysRev.183.23}
}


@article{Whitten69,
author = {Whitten,J. L.  and Hackmeyer,Melvyn },
title = {Configuration Interaction Studies of Ground and Excited States of Polyatomic Molecules. I. The CI Formulation and Studies of Formaldehyde},
journal = {The Journal of Chemical Physics},
volume = {51},
number = {12},
pages = {5584-5596},
year = {1969},
doi = {10.1063/1.1671985},

URL = { 
        https://doi.org/10.1063/1.1671985
    
},
eprint = { 
        https://doi.org/10.1063/1.1671985
    
}

}



@article{Huron73,
author = {Huron,B.  and Malrieu,J. P.  and Rancurel,P. },
title = {Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions},
journal = {The Journal of Chemical Physics},
volume = {58},
number = {12},
pages = {5745-5759},
year = {1973},
doi = {10.1063/1.1679199},

URL = { 
        https://doi.org/10.1063/1.1679199
    
},
eprint = { 
        https://doi.org/10.1063/1.1679199
    
}

}


@article{Buenker78,
author = { Robert J.   Buenker  and  Sigrid D.   Peyerimhoff  and  Werner   Butscher },
title = {Applicability of the multi-reference double-excitation CI (MRD-CI) method to the calculation of electronic wavefunctions and comparison with related techniques},
journal = {Molecular Physics},
volume = {35},
number = {3},
pages = {771-791},
year  = {1978},
publisher = {Taylor & Francis},
doi = {10.1080/00268977800100581},

URL = { 
        https://doi.org/10.1080/00268977800100581
    
},
eprint = { 
        https://doi.org/10.1080/00268977800100581
    
}

}
@article{EVANGELISTI1983,
title = "Convergence of an improved CIPSI algorithm",
journal = "Chemical Physics",
volume = "75",
number = "1",
pages = "91 - 102",
year = "1983",
issn = "0301-0104",
doi = "https://doi.org/10.1016/0301-0104(83)85011-3",
url = "http://www.sciencedirect.com/science/article/pii/0301010483850113",
author = "Stefano Evangelisti and Jean-Pierre Daudey and Jean-Paul Malrieu",
abstract = "The configuration interaction CIPSI algorithm defines three classes of determinants of decreasing importance; the most important ones (∼ 100) are generators, the mean class (∼ 103) is treated variationally or to the fourth order, while the less important ones (∼ 105) are treated to the second order only. The accuracy of the result is studied as a function of the borders between the classes in the case of H2O (double-zeta basis set), where the exact solution is known, and for the nearly degenerate CN+ problem."
}

@article{Cimiraglia1985,
author = {Cimiraglia,Renzo },
title = {Second order perturbation correction to CI energies by use of diagrammatic techniques: An improvement to the CIPSI algorithm},
journal = {The Journal of Chemical Physics},
volume = {83},
number = {4},
pages = {1746-1749},
year = {1985},
doi = {10.1063/1.449362},
URL = {https://doi.org/10.1063/1.449362},
eprint = {https://doi.org/10.1063/1.449362}
}



@article{Chirlian1987,
author = {Chirlian, Lisa Emily and Francl, Michelle Miller},
title = {Atomic charges derived from electrostatic potentials: A detailed study},
journal = {Journal of Computational Chemistry},
volume = {8},
number = {6},
pages = {894-905},
doi = {10.1002/jcc.540080616},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.540080616},
eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.540080616},
year = {1987}
}

@article{Giner2013,
author = {Giner, Emmanuel and Scemama, Anthony and Caffarel, Michel},
title = {Using perturbatively selected configuration interaction in quantum Monte Carlo calculations},
journal = {Canadian Journal of Chemistry},
volume = {91},
number = {9},
pages = {879-885},
year = {2013},
doi = {10.1139/cjc-2013-0017},

URL = { 
        https://doi.org/10.1139/cjc-2013-0017
    
},
eprint = { 
        https://doi.org/10.1139/cjc-2013-0017
    
}

}

@article{Caffarel2014,
author = {Caffarel, Michel and Giner, Emmanuel and Scemama, Anthony and Ramírez-Solís, Alejandro},
title = {Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl2 Molecule},
journal = {Journal of Chemical Theory and Computation},
volume = {10},
number = {12},
pages = {5286-5296},
year = {2014},
doi = {10.1021/ct5004252},
    note ={PMID: 26583212},

URL = { 
        https://doi.org/10.1021/ct5004252
    
},
eprint = { 
        https://doi.org/10.1021/ct5004252
    
}

}


@article{Ceperley:twists,
abstract = {We develop and test Quantum Monte Carlo algorithms that use a"twist" or a phase in the wave function for fermions in periodic boundary conditions. For metallic systems, averaging over the twist results in faster convergence to the thermodynamic limit than periodic boundary conditions for properties involving the kinetic energy and has the same computational complexity. We determine exponents for the rate of convergence to the thermodynamic limit for the components of the energy of coulomb systems. We show results with twist averaged variational Monte Carlo on free particles, the Stoner model and the electron gas using Hartree-Fock, Slater-Jastrow, and three-body and backflow wave function. We also discuss the use of twist averaging in the grand canonical ensemble, and numerical methods to accomplish the twist averaging.},
author = {Lin, C and Zong, F H and Ceperley, D M},
doi = {10.1103/PhysRevE.64.016702},
issn = {1539-3755},
journal = {Physical review. E, Statistical, nonlinear, and soft matter physics},
mendeley-groups = {QMC-methods},
month = {jul},
number = {1 Pt 2},
pages = {016702},
pmid = {11461437},
title = {{Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms.}},
url = {http://www.ncbi.nlm.nih.gov/pubmed/11461437},
volume = {64},
year = {2001}
}



@article{shin2014,
author = {Shin,Hyeondeok  and Kang,Sinabro  and Koo,Jahyun  and Lee,Hoonkyung  and Kim,Jeongnim  and Kwon,Yongkyung },
title = {Cohesion energetics of carbon allotropes: Quantum Monte Carlo study},
journal = {The Journal of Chemical Physics},
volume = {140},
number = {11},
pages = {114702},
year = {2014},
doi = {10.1063/1.4867544},

URL = { 
        https://doi.org/10.1063/1.4867544
    
},
eprint = { 
        https://doi.org/10.1063/1.4867544
    
}

}

@Book{Expe1985,
author={Chase, M. W.  and  NIST},
title={JANAF Thermodynamic Tables},
volume={14},
Supplement={1},
year={1985},
pages={61-65},
publisher={American Chemical Society},
address={[Washington, D.C.]}
}

@article{QP2,
        Author = {Y. Garniron and K. Gasperich and T. Applencourt and A. Benali and A. Fert{\'e} and J. Paquier and B. Pradines and R. Assaraf and P. Reinhardt and J. Toulouse and P. Barbaresco and N. Renon and G. David and J. P. Malrieu and M. V{\'e}ril and M. Caffarel and P. F. Loos and E. Giner and A. Scemama},
        Date-Added = {2019-04-07 13:54:16 +0200},
        Date-Modified = {2019-06-12 14:59:52 +0200},
        Doi = {10.1021/acs.jctc.9b00176}, 
        Journal = {J. Chem. Theory Comput.},
        Pages = {3591},
        Title = {Quantum Package 2.0: A Open-Source Determinant-Driven Suite Of Programs},
        Volume = {15},
        Year = {2019},
        Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.9b00176}}




@ARTICLE{2019JChPh.150h4103F,
       author = {{Fert{\'e}}, Anthony and {Giner}, Emmanuel and {Toulouse}, Julien},
        title = "{Range-separated multideterminant density-functional theory with a short-range correlation functional of the on-top pair density}",
      journal = {\jcp},
     keywords = {Physics - Chemical Physics, Physics - Computational Physics},
         year = "2019",
        month = "Feb",
       volume = {150},
          eid = {084103},
        pages = {084103},
          doi = {10.1063/1.5082638},
archivePrefix = {arXiv},
       eprint = {1901.08321},
 primaryClass = {physics.chem-ph},
       adsurl = {https://ui.adsabs.harvard.edu/\#abs/2019JChPh.150h4103F},
      adsnote = {Provided by the SAO/NASA Astrophysics Data System}
}


@article{PhysRevLett.80.890,
  title = {Comment on ``Generalized Gradient Approximation Made Simple''},
  author = {Zhang, Yingkai and Yang, Weitao},
  journal = {Phys. Rev. Lett.},
  volume = {80},
  issue = {4},
  pages = {890--890},
  numpages = {0},
  year = {1998},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.80.890},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.80.890}
}


@article{M06-L,
author = {Zhao,Yan  and Truhlar,Donald G. },
title = {A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions},
journal = {The Journal of Chemical Physics},
volume = {125},
number = {19},
pages = {194101},
year = {2006},
doi = {10.1063/1.2370993},

URL = { 
        https://doi.org/10.1063/1.2370993
    
},
eprint = { 
        https://doi.org/10.1063/1.2370993
    
}

}



@article{H2O-exci,
author = {Scemama,Anthony  and Benali,Anouar  and Jacquemin,Denis  and Caffarel,Michel  and Loos,Pierre-François },
title = {Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes},
journal = {The Journal of Chemical Physics},
volume = {149},
number = {3},
pages = {034108},
year = {2018},
doi = {10.1063/1.5041327},

URL = { 
        https://doi.org/10.1063/1.5041327
    
},
eprint = { 
        https://doi.org/10.1063/1.5041327
    
}

}
@ARTICLE{H2O-exci-PP,
       author = {{Scemama}, Anthony and {Caffarel}, Michel and {Benali}, Anouar and
         {Jacquemin}, Denis and {Loos}, Pierre-Fran{\c{c}}ois},
        title = "{Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo}",
      journal = {arXiv e-prints},
     keywords = {Physics - Chemical Physics, Condensed Matter - Strongly Correlated Electrons, Physics - Computational Physics},
         year = "2019",
        month = "Apr",
          eid = {arXiv:1904.00678},
        pages = {arXiv:1904.00678},
archivePrefix = {arXiv},
       eprint = {1904.00678},
 primaryClass = {physics.chem-ph},
       adsurl = {https://ui.adsabs.harvard.edu/\#abs/2019arXiv190400678S},
      adsnote = {Provided by the SAO/NASA Astrophysics Data System}
}