mirror of https://github.com/QMCPACK/qmcpack.git
210 lines
9.4 KiB
BibTeX
210 lines
9.4 KiB
BibTeX
@article{Zhao:2017:blocked_lm,
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author = {Luning Zhao and Eric Neuscamman},
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journal = {J. Chem. Theory. Comput.},
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title = {A Blocked Linear Method for Optimizing Large Parameter Sets in Variational Monte Carlo},
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year = {2017},
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doi = {10.1021/acs.jctc.7b00119}
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}
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@article{Zhao:2016:dir_tar,
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author = {Luning Zhao and Eric Neuscamman},
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title = {An efficient variational principle for the direct optimization of excited states},
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journal = {J. Chem. Theory. Comput.},
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volume = {12},
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pages = {3436},
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year = {2016},
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doi = {10.1021/acs.jctc.6b00508}
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}
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@article{Otis2021,
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author = {Leon Otis and Eric Neuscamman},
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title = {Combining State-Specific Quantum Chemistry and Quantum Monte Carlo for Molecular Excited States},
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journal = {arXiv preprint arXiv:2111.07221},
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year = {2021},
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url = {https://arxiv.org/abs/2111.07221}
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}
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@article{Otis2020,
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author = {Leon Otis, Isaac M. Craig, and Eric Neuscamman},
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title = {A hybrid approach to excited-state-specific variational Monte Carlo and doubly excited states},
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journal = {J. Chem. Phys.},
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volume = {153},
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pages = {234105},
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year = {2020},
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doi = {10.1063/5.0024572}
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}
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@article{Otis2019,
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author = {Leon Otis and Eric Neuscamman},
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title = {Complementary first and second derivative methods for ansatz optimization in variational Monte Carlo},
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journal = {Phys. Chem. Chem. Phys.},
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volume = {21},
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pages = {14491},
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year = {2019},
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doi = {10.1039/C9CP02269D}
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}
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@article{DePasqualeReliable1988,
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author = {Michael F. DePasquale and Stuart M. Rothstein and Jan Vrbik},
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journal = {The Journal of Chemical Physics},
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title = {Reliable diffusion quantum Monte Carlo},
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year = {1988},
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month = sep,
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number = {6},
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pages = {3629--3637},
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volume = {89},
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doi = {10.1063/1.454883},
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publisher = {{AIP} Publishing}
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}
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@article{Umrigar1993,
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author = {Umrigar, C J and Nightingale, M P and Runge, K J},
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title = {{A diffusion Monte Carlo algorithm with very small timestep errors A diffusion Monte Carlo algorithm with very small time-step errors}},
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journal = {The Journal of Chemical Physics},
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volume = {99},
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number = {4},
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pages = {2865},
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year = {1993},
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doi = {10.1063/1.465195}
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}
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@article{ZenBoosting2016,
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author = {Andrea Zen and Sandro Sorella and Michael J. Gillan and Angelos Michaelides and Dario Alf{\`{e}}},
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journal = {Physical Review B},
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title = {Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step},
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year = {2016},
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month = jun,
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number = {24},
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volume = {93},
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doi = {10.1103/physrevb.93.241118},
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publisher = {American Physical Society ({APS})}
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}
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@article{ZenFast2018,
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author = {Andrea Zen and Jan Gerit Brandenburg and Ji{\v{r}}{\'{\i}} Klime{\v{s}} and Alexandre Tkatchenko and Dario Alf{\`{e}} and Angelos Michaelides},
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journal = {Proceedings of the National Academy of Sciences},
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title = {Fast and accurate quantum Monte Carlo for molecular crystals},
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year = {2018},
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month = feb,
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number = {8},
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pages = {1724--1729},
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volume = {115},
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doi = {10.1073/pnas.1715434115},
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publisher = {Proceedings of the National Academy of Sciences}
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}
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@article{Casula2006,
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author = {Casula, Michele},
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doi = {10.1103/PhysRevB.74.161102},
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journal = {Physical Review B - Condensed Matter and Materials Physics},
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mendeley-groups = {QMC-methods/DMC},
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mendeley-tags = {DMC,T-move},
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pages = {1--4},
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primaryclass = {cond-mat},
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title = {{Beyond the locality approximation in the standard diffusion Monte Carlo method}},
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volume = {74},
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year = {2006}
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}
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@article{Casula2010,
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author = {Casula, Michele and Moroni, Saverio and Sorella, Sandro and Filippi, Claudia},
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doi = {10.1063/1.3380831},
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eprint = {1002.0356},
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journal = {Journal of Chemical Physics},
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number = {15},
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pmid = {20423174},
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title = {{Size-consistent variational approaches to nonlocal pseudopotentials: Standard and lattice regularized diffusion Monte Carlo methods revisited}},
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volume = {132},
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year = {2010}
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}
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@article{Melton2016-1,
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title = {Spin-orbit interactions in electronic structure quantum Monte Carlo methods},
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author = {Melton, Cody A. and Zhu, Minyi and Guo, Shi and Ambrosetti, Alberto and Pederiva, Francesco and Mitas, Lubos},
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journal = {Phys. Rev. A},
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volume = {93},
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issue = {4},
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pages = {042502},
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numpages = {5},
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year = {2016},
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month = {Apr},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevA.93.042502}
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}
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@article{Melton2016-2,
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Author = {Melton,Cody A. and Bennett,M. Chandler and Mitas,Lubos},
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Doi = {10.1063/1.4954726},
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Journal = {The Journal of Chemical Physics},
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Number = {24},
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Pages = {244113},
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Title = {Quantum Monte Carlo with variable spins},
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Volume = {144},
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Year = {2016}
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}
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@article{Sorella2001,
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title = {Generalized Lanczos algorithm for variational quantum Monte Carlo},
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author = {Sorella, Sandro},
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journal = {Phys. Rev. B},
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volume = {64},
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issue = {2},
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pages = {024512},
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numpages = {16},
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year = {2001},
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month = {Jun},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevB.64.024512},
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url = {https://link.aps.org/doi/10.1103/PhysRevB.64.024512}
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}
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@article{Casula2004,
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author = {Casula, Michele and Attaccalite, Claudio and Sorella, Sandro},
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title = "{Correlated geminal wave function for molecules: An efficient resonating valence bond approach}",
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journal = {The Journal of Chemical Physics},
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volume = {121},
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number = {15},
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pages = {7110-7126},
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year = {2004},
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month = {10},
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abstract = "{We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an antisymmetrized geminal power, based upon singlet pairs between electrons, is particularly suited for describing the electronic structure of molecules, yielding a large amount of the correlation energy. The remarkable feature of this approach is that, in principle, several resonating valence bonds can be dealt simultaneously with a single determinant, at a computational cost growing with the number of electrons similar to more conventional methods, such as Hartree-Fock or density functional theory. Moreover we describe an extension of the stochastic reconfiguration method, which was recently introduced for the energy minimization of simple atomic wave functions. Within this extension the atomic positions can be considered as further variational parameters, which can be optimized together with the remaining ones. The method is applied to several molecules from Li2 to benzene by obtaining total energies, bond lengths and binding energies comparable with much more demanding multiconfiguration schemes.}",
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issn = {0021-9606},
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doi = {10.1063/1.1794632},
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url = {https://doi.org/10.1063/1.1794632},
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eprint = {https://pubs.aip.org/aip/jcp/article-pdf/121/15/7110/19183362/7110\_1\_online.pdf},
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}
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@article{Neuscamman2012,
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title = {Optimizing large parameter sets in variational quantum Monte Carlo},
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author = {Neuscamman, Eric and Umrigar, C. J. and Chan, Garnet Kin-Lic},
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journal = {Phys. Rev. B},
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volume = {85},
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issue = {4},
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pages = {045103},
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numpages = {6},
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year = {2012},
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month = {Jan},
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publisher = {American Physical Society},
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doi = {10.1103/PhysRevB.85.045103},
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url = {https://link.aps.org/doi/10.1103/PhysRevB.85.045103}
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}
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@article{Sorella2007,
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author = {Sorella, Sandro and Casula, Michele and Rocca, Dario},
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title = "{Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods}",
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journal = {The Journal of Chemical Physics},
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volume = {127},
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number = {1},
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pages = {014105},
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year = {2007},
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month = {07},
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abstract = "{We report a systematic study of the weak chemical bond between two benzene molecules. We first show that it is possible to obtain a very good description of the C2 dimer and the benzene molecule by using pseudopotentials for the chemically inert 1s electrons and a resonating valence bond wave function as a variational ansatz, expanded on a relatively small Gaussian basis set. We employ an improved version of the stochastic reconfiguration technique to optimize the many-body wave function, which is the starting point for highly accurate simulations based on the lattice regularized diffusion Monte Carlo method. This projection technique provides a rigorous variational upper bound for the total energy, even in the presence of pseudopotentials, and substantially improves the accuracy of the trial wave function, which already yields a large fraction of the dynamical and nondynamical electron correlation. We show that the energy dispersion of two benzene molecules in the parallel displaced geometry is significantly deeper than the face-to-face configuration. However, contrary to previous studies based on post-Hartree-Fock methods, the binding energy remains weak (≃2kcal∕mol) also in this geometry, and its value is in agreement with the most accurate and recent experimental findings [H. Krause et al., Chem. Phys. Lett. 184, 411 (1991)].}",
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issn = {0021-9606},
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doi = {10.1063/1.2746035},
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url = {https://doi.org/10.1063/1.2746035},
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eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.2746035/15399401/014105\_1\_online.pdf},
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}
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