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|
% Use CASSI abbreviations wherever available.
% To check for abbreviations, see http://cassi.cas.org/.
@article{Dirac1930_376,
title = {Note on Exchange Phenomena in the Thomas Atom},
author = {P. A. M. Dirac},
journal = {Math. Proc. Cambridge Philos. Soc.},
volume = {26},
issue = {03},
month = {7},
pages = {376},
numpages = {10},
year = {1930},
issn = {1469-8064},
doi = {10.1017/S0305004100016108},
URL = {http://journals.cambridge.org/article_S0305004100016108}
}
@article{Bloch1929_545,
title = {Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit},
author = {F. Bloch},
journal = {Z. Phys.},
volume = {57},
number = {7-8},
pages = {545},
year = {1929},
issn = {0044-3328},
publisher = {Springer-Verlag},
language = {German},
doi = {10.1007/BF01340281},
url = {http://link.springer.com/article/10.1007\%2FBF01340281}
}
@article{Helbig2011_032503,
title = {Density functional theory beyond the linear regime: Validating an adiabatic local density approximation},
author = {N. Helbig and J. I. Fuks and M. Casula and M. J. Verstraete and M. A. L. Marques and I. V. Tokatly and A. Rubio},
journal = {Phys. Rev. A},
volume = {83},
issue = {3},
pages = {032503},
numpages = {5},
year = {2011},
month = {Mar},
publisher = {American Physical Society},
doi = {10.1103/PhysRevA.83.032503},
url = {http://link.aps.org/doi/10.1103/PhysRevA.83.032503}
}
@article{Wigner1938_678,
title = {Effects of the electron interaction on the energy levels of electrons in metals},
author = {E. Wigner},
journal = {Trans. Faraday Soc.},
volume = {34},
pages = {678},
year = {1938},
publisher = {The Royal Society of Chemistry},
doi = {10.1039/TF9383400678},
url = {10.1039/TF9383400678},
}
@article{GellMann1957_364,
title = {Correlation Energy of an Electron Gas at High Density},
author = {M. Gell-Mann and K. A. Brueckner},
journal = {Phys. Rev.},
volume = {106},
issue = {2},
pages = {364},
numpages = {0},
year = {1957},
month = {Apr},
publisher = {American Physical Society},
doi = {10.1103/PhysRev.106.364},
url = {http://link.aps.org/doi/10.1103/PhysRev.106.364}
}
@article{Hedin1971_2064,
title = {Explicit local exchange-correlation potentials},
author = {L. Hedin and B. I. Lundqvist},
journal = {J. Phys. C: Solid State Phys.},
volume = {4},
number = {14},
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author ="Mardirossian, Narbe and Head-Gordon, Martin",
title ="$\omega$B97X-V: A 10-parameter, range-separated hybrid,
generalized gradient approximation density
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abstract ="A 10-parameter, range-separated hybrid (RSH),
generalized gradient approximation (GGA) density
functional with nonlocal correlation (VV10) is
presented. Instead of truncating the B97-type power
series inhomogeneity correction factors (ICF) for
the exchange, same-spin correlation, and
opposite-spin correlation functionals uniformly, all
16 383 combinations of the linear parameters up to
fourth order (m = 4) are considered. These
functionals are individually fit to a training set
and the resulting parameters are validated on a
primary test set in order to identify the 3 optimal
ICF expansions. Through this procedure, it is
discovered that the functional that performs best on
the training and primary test sets has 7 linear
parameters, with 3 additional nonlinear parameters
from range-separation and nonlocal correlation. The
resulting density functional, $\omega$B97X-V, is
further assessed on a secondary test set, the
parallel-displaced coronene dimer, as well as
several geometry datasets. Furthermore, the basis
set dependence and integration grid sensitivity of
$\omega$B97X-V are analyzed and documented in order
to facilitate the use of the functional."
}
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