qmcpack/docs/bibs/intro_wavefunction.bib

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@article{Fahy1990,
abstract = {A new method of calculating total energies of solids and atoms using nonlocal pseudopotentials in conjunction with the variational quantum Monte Carlo approach is presented in detail. The many-electron wave function is of the form of a Jastrow exponential factor multiplying a Slater determinant. By using pseudopotentials, the large fluctuations of the energies in the core region of the atoms which occur in quantum Monte Carlo all-electron calculations are avoided. The method is applied to calculate the binding energy and structural properties of diamond, graphite, and silicon. The results are in excellent agreement with experiment. Excellent results are also obtained for the electron affinities and ionization potentials of the carbon and silicon atoms.},
author = {Fahy, S. and Wang, X. W. and Louie, Steven G.},
doi = {10.1103/PhysRevB.42.3503},
isbn = {038794527X},
OPTissn = {01631829},
journal = {Physical Review B},
mendeley-groups = {QMC-methods/Update},
number = {6},
pages = {3503--3522},
title = {{Variational quantum Monte Carlo nonlocal pseudopotential approach to solids: Formulation and application to diamond, graphite, and silicon}},
volume = {42},
year = {1990}
}

@article{Luo2018hyb,
  author={Ye Luo and Kenneth P. Esler and Paul R. C. Kent and Luke Shulenburger},
  title={An efficient hybrid orbital representation for quantum Monte Carlo calculations},
  journal={The Journal of Chemical Physics},
  volume={149},
  number={8},
  pages={084107},
  year={2018},
}

@article{blips4QMC,
  title = {{An efficient localized basis set for quantum Monte Carlo calculations on condensed matter}},
  author = {Alf{\`{e}}, D. and Gillan, M. J.},
  journal={Physical Review B},
  volume = {70},
  number = {16},
  pages = {161101},
  year = {2004},
  publisher={APS}
}

@article{EslerKimCeperleyShulenburger2012,
   author = {Kenneth P. Esler and Jeongnim Kim and David M. Ceperley and Luke Shulenburger},
   title = {Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters},
   journal ={Computing in Science and Engineering},
   volume = {14},
   number = {1},
   issn = {1521-9615},
   year = {2012},
   pages = {40-51},
   doi = {http://doi.ieeecomputersociety.org/10.1109/MCSE.2010.122},
   publisher = {IEEE Computer Society},
   address = {Los Alamitos, CA, USA},
}

@article{kato,
   author = "Kato, T",
   title = "Fundamental properties of Hamiltonian operators of the Schrodinger type",
   journal = "Transactions of the American Mathematical Society",
   volume = "70",
   pages = {195-211},
   year = {1951}
}

@article{Natoli1995,
title = "An Optimized Method for Treating Long-Range Potentials ",
journal = "Journal of Computational Physics ",
volume = "117",
number = "1",
pages = "171 - 178",
year = "1995",
note = "",
issn = "0021-9991",
doi = "http://dx.doi.org/10.1006/jcph.1995.1054",
url = "http://www.sciencedirect.com/science/article/pii/S0021999185710546",
author = "Vincent Natoli and David M. Ceperley"
}

@article{Gaskell1961,
  author={T Gaskell},
  title={The Collective Treatment of a Fermi Gas: II},
  journal={Proceedings of the Physical Society},
  volume={77},
  number={6},
  pages={1182},
  url={http://stacks.iop.org/0370-1328/77/i=6/a=312},
  year={1961},
}

@article{Gaskell1962,
  author={T Gaskell},
  title={The Collective Treatment of Many-body Systems: III},
  journal={Proceedings of the Physical Society},
  volume={80},
  number={5},
  pages={1091},
  url={http://stacks.iop.org/0370-1328/80/i=5/a=307},
  year={1962},
}

@Article{Ceperley1978,
  author    = {Ceperley, D.},
  title     = {Ground state of the fermion one-component plasma: A Monte Carlo study in two and three dimensions},
  journal   = {Phys. Rev. B},
  year      = {1978},
  volume    = {18},
  pages     = {3126--3138},
  month     = oct,
  doi       = {10.1103/PhysRevB.18.3126},
  issue     = {7},
  numpages  = {0},
  publisher = {American Physical Society},
  url       = {https://link.aps.org/doi/10.1103/PhysRevB.18.3126},
}

@article{Drummond2004,
  author = {Drummond, N. D. and Towler, M. D. and Needs, R. J.},
  doi = {10.1103/PhysRevB.70.235119},
  issn = {10980121},
  journal = {Physical Review B - Condensed Matter and Materials Physics},
  number = {23},
  pages = {1--11},
  title = {{Jastrow correlation factor for atoms, molecules, and solids}},
  volume = {70},
  year = {2004}
}

@article {schmidt93,
author = {Schmidt, Michael W. and Baldridge, Kim K. and Boatz, Jerry A. and Elbert, Steven T. and Gordon, Mark S. and Jensen, Jan H. and Koseki, Shiro and Matsunaga, Nikita and Nguyen, Kiet A. and Su, Shujun and Windus, Theresa L. and Dupuis, Michel and Montgomery, John A.},
title = {General atomic and molecular electronic structure system},
journal = {Journal of Computational Chemistry},
volume = {14},
number = {11},
publisher = {John Wiley & Sons, Inc.},
issn = {1096-987X},
url = {http://dx.doi.org/10.1002/jcc.540141112},
doi = {10.1002/jcc.540141112},
pages = {1347--1363},
year = {1993},
}

@article{Caffarel2013,
	Author = {E. Giner, A. Scemama, M. Caffarel },
	Journal = {Canadian Journal of Chemistry},
	Pages = {9},
	Title = { Using perturbatively selected configuration interaction in quantum Monte Carlo calculations },
	Volume = {91},
	Year = {2013}
}

@Misc{QP,
author =   {A. Scemamma},
title =    {Quantum Package},
howpublished = {\url{https://github.com/LCPQ/quantum_package}},
year = {2013--2017}
}

@article{blunt_charge-transfer_2017,
	title = {Charge-transfer excited states: {Seeking} a balanced and efficient wave function ansatz in variational {Monte} {Carlo}},
	volume = {147},
	issn = {0021-9606},
	shorttitle = {Charge-transfer excited states},
	doi = {10.1063/1.4998197},
	abstract = {We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently introduced variation-after-response method [E. Neuscamman, J. Chem. Phys. 145, 081103 (2016)], this ansatz allows a crucial orbital optimization step to be performed beyond a configuration interaction singles expansion, while only requiring calculation of two Slater determinant objects. We demonstrate this ansatz for the illustrative example of the stretched LiF molecule, for a range of excited states of formaldehyde, and finally for the more challenging ethylene-tetrafluoroethylene molecule.},
	number = {19},
	journal = {The Journal of Chemical Physics},
	author = {Blunt, N. S. and Neuscamman, Eric},
	month = nov,
	year = {2017},
	pages = {194101}
}

@article{Luo2018delayedupdate,
  author  = {Ye Luo and Jeongnim Kim},
  title   = {An highly efficient delayed update algorithm for evaluating Slater determinants in quantum Monte Carlo},
  journal = {in preparation},
  volume  = {},
  number  = {},
  pages   = {},
  year    = {2018}
}

@article{McDaniel2017,
  author    = {T. McDaniel and E. F. D'Azevedo and Y. W. Li and K. Wong and P. R. C. Kent},
  journal   = {The Journal of Chemical Physics},
  title     = {Delayed Slater determinant update algorithms for high efficiency quantum Monte Carlo},
  year      = {2017},
  month     = nov,
  number    = {17},
  pages     = {174107},
  volume    = {147},
  doi       = {10.1063/1.4998616},
  publisher = {{AIP} Publishing}
}

@article{Clark2011,
	title = {Computing the energy of a water molecule using multideterminants: {A} simple, efficient algorithm},
	volume = {135},
  number = {24},
	journal = {The Journal of Chemical Physics},
	author = {Clark, Bryan K. and Morales, Miguel A. and McMinis, Jeremy and Kim, Jeongnim and Scuseria, Gustavo E.},
	month = dec,
	year = {2011},
	pages = {244105},
  doi = {10.1063/1.3665391}
}