Requirements for an accurate dispersion-corrected density functional

نویسندگان

چکیده

Post-self-consistent dispersion corrections are now the norm when applying density-functional theory to systems where non-covalent interactions play an important role. However, there is a wide range of base functionals and available from which choose. In this work, we opine on most desirable requirements ensure that both functional correction, individually, as accurate possible for non-bonded repulsion attraction. The should be dispersionless, numerically stable, involve minimal delocalization error. Simultaneously, correction include finite damping, higher-order pairwise terms, electronic many-body effects. These criteria essential avoiding reliance error cancellation obtaining correct results physics.

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ژورنال

عنوان ژورنال: Journal of Chemical Physics

سال: 2021

ISSN: ['1520-9032', '1089-7690', '0021-9606']

DOI: https://doi.org/10.1063/5.0050993