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XC\_functional is a unique string that describe a DFT exchange-correlation (XC) functional.
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It is built by combining values stored in different XC_functional_name, each of which describing one correlation or exchange, or XC functional which is linearly combined to yield the used XC\_functional.
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Below we list all possible values for XC_functional_name.
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Below we list all possible values for XC_functional_name. When a parser encounters a functional not on the list, it should raise an error. The functional should then be added to this list after deciding a proper name.
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XC\_functional is built starting from the different XC_functional_name in the following way:
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- join with a '*' XC_functional_weight and XC_functional_name in the same section_XC_functionals, for all section_XC_functionals in section_method;
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... | ... | @@ -12,6 +12,8 @@ XC\_functional is built starting from the different XC_functional_name in the fo |
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These XC names are mostly a standard frozen version of [libxc names](http://www.tddft.org/programs/octopus/wiki/index.php/Libxc_functionals).
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Functional names not from LibXC are listed at the end.
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## LDA functionals
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### LDA exchange
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... | ... | @@ -827,3 +829,20 @@ These XC names are mostly a standard frozen version of [libxc names](http://www. |
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* [http://dx.doi.org/10.1021/jp048147q Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](doi: 10.1021/jp048147q)
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* '''HYB\_MGGA\_XC\_XB1K''': Mixture of X with BC95 for kinetics
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* [http://dx.doi.org/10.1021/jp048147q Y. Zhao and D. G. Truhlar, J. Phys. Chem. A 108, 6908 (2004)](doi: 10.1021/jp048147q)
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Functionals not in LibXC.
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# van der Waals correlation functionals
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* '''vdw_c_df1''': vdW-DF or van der Waals density-functional
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* [http://dx.doi.org/10.1103/PhysRevLett.92.246401 M. Dion, H. Rydberg, E. Schröder, D. C. Langreth, and B. I. Lundqvist, Phys. Rev. Lett. 92, 246401 (2004)](doi: 10.1103/PhysRevLett.92.246401)
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* '''vdw_c_df2''': vdW-DF2 or van der Waals density-functional 2
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* [http://dx.doi.org/10.1103/PhysRevB.82.081101 K. Lee, E. D. Murray, L. Kong, B. I. Lundqvist, and
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D. C. Langreth, Phys. Rev. B 82, 081101 (2010)] (10.1103/PhysRevB.82.081101)
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* '''vdw_c_df_cx''': vdW-DF-CX or van der Waals density-functional with consistent exchange
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* [http://dx.doi.org/10.1103/PhysRevB.89.035412 P. Hyldgaard, K. Berland, and E. Schröder, Phys. Rev. B 90, 075148 (2014)](doi: 10.1103/PhysRevB.89.035412) |