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• W3100482550 abstract "The DFT/vdW-QHO-WF method, recently developed to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique, is applied to the cases of atoms and small molecules (X=Ar, CO, H$_2$, H$_2$O) weakly interacting with benzene and with the ideal planar graphene surface. Comparison is also presented with the results obtained by other DFT vdW-corrected schemes, including PBE+D, vdW-DF, vdW-DF2, rVV10, and by the simpler Local Density Approximation (LDA) and semilocal Generalized Gradient Approximation (GGA) approaches. While for the X-benzene systems all the considered vdW-corrected schemes perform reasonably well, it turns out that an accurate description of the X-graphene interaction requires a proper treatment of many-body contributions and of short-range screening effects, as demonstrated by adopting an improved version of the DFT/vdW-QHO-WF method. We also comment on the widespread attitude of relying on LDA to get a rough description of weakly interacting systems." @default.
• W3100482550 created "2020-11-23" @default.
• W3100482550 creator A5023307044 @default.
• W3100482550 creator A5055627903 @default.
• W3100482550 date "2014-03-27" @default.
• W3100482550 modified "2023-10-17" @default.
• W3100482550 title "Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene" @default.
• W3100482550 cites W1494896020 @default.
• W3100482550 cites W1602180803 @default.
• W3100482550 cites W1665589499 @default.
• W3100482550 cites W1967818673 @default.
• W3100482550 cites W1976168081 @default.
• W3100482550 cites W1976281848 @default.
• W3100482550 cites W1976707231 @default.
• W3100482550 cites W1977920801 @default.
• W3100482550 cites W1980510962 @default.
• W3100482550 cites W1981368803 @default.
• W3100482550 cites W1981793726 @default.
• W3100482550 cites W1982595063 @default.
• W3100482550 cites W1983462489 @default.
• W3100482550 cites W1988320534 @default.
• W3100482550 cites W1990891738 @default.
• W3100482550 cites W1991072996 @default.
• W3100482550 cites W1991286453 @default.
• W3100482550 cites W1991353273 @default.
• W3100482550 cites W1994481181 @default.
• W3100482550 cites W1997737670 @default.
• W3100482550 cites W2000416127 @default.
• W3100482550 cites W2003193361 @default.
• W3100482550 cites W2003842658 @default.
• W3100482550 cites W2006934103 @default.
• W3100482550 cites W2010610304 @default.
• W3100482550 cites W2011309077 @default.
• W3100482550 cites W2011857004 @default.
• W3100482550 cites W2012618050 @default.
• W3100482550 cites W2014935324 @default.
• W3100482550 cites W2017228398 @default.
• W3100482550 cites W2020072134 @default.
• W3100482550 cites W2022907251 @default.
• W3100482550 cites W2030601089 @default.
• W3100482550 cites W2035618947 @default.
• W3100482550 cites W2035930650 @default.
• W3100482550 cites W2038046397 @default.
• W3100482550 cites W2039179844 @default.
• W3100482550 cites W2040954029 @default.
• W3100482550 cites W2043535587 @default.
• W3100482550 cites W2044591029 @default.
• W3100482550 cites W2045483459 @default.
• W3100482550 cites W2047524879 @default.
• W3100482550 cites W2049275650 @default.
• W3100482550 cites W2054910013 @default.
• W3100482550 cites W2058122340 @default.
• W3100482550 cites W2061311518 @default.
• W3100482550 cites W2061686925 @default.
• W3100482550 cites W2064142965 @default.
• W3100482550 cites W2065101597 @default.
• W3100482550 cites W2068374524 @default.
• W3100482550 cites W2070792370 @default.
• W3100482550 cites W2076698852 @default.
• W3100482550 cites W2078792724 @default.
• W3100482550 cites W2082846406 @default.
• W3100482550 cites W2083115936 @default.
• W3100482550 cites W2087106799 @default.
• W3100482550 cites W2088321686 @default.
• W3100482550 cites W2091408495 @default.
• W3100482550 cites W2095881084 @default.
• W3100482550 cites W2097047680 @default.
• W3100482550 cites W2098329985 @default.
• W3100482550 cites W2099779584 @default.
• W3100482550 cites W2105761445 @default.
• W3100482550 cites W2105821526 @default.
• W3100482550 cites W2106445209 @default.
• W3100482550 cites W2113968471 @default.
• W3100482550 cites W2121981730 @default.
• W3100482550 cites W2153356557 @default.
• W3100482550 cites W2154050850 @default.
• W3100482550 cites W2164805481 @default.
• W3100482550 cites W2168065026 @default.
• W3100482550 cites W2313194977 @default.
• W3100482550 cites W2315505015 @default.
• W3100482550 cites W2322479756 @default.
• W3100482550 cites W2323161696 @default.
• W3100482550 cites W2323953413 @default.
• W3100482550 cites W2325967474 @default.
• W3100482550 cites W2331497220 @default.
• W3100482550 cites W3100248677 @default.
• W3100482550 cites W3102099582 @default.
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• W3100482550 doi "https://doi.org/10.1063/1.4869330" @default.
• W3100482550 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24697424" @default.
• W3100482550 hasPublicationYear "2014" @default.
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