Self-Interaction Errors in Density-Functional Calculations of Electronic Transport
نویسندگان
چکیده
منابع مشابه
Self-interaction errors in density-functional calculations of electronic transport.
All density-functional calculations of single-molecule transport to date have used continuous exchange-correlation approximations. The lack of derivative discontinuity in such calculations leads to the erroneous prediction of metallic transport for insulating molecules. A simple and computationally undemanding atomic self-interaction correction (SIC) opens conduction gaps in I-V characteristics...
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A method is presented for calculating the wave function and energy of Rydberg excited states of molecules. A good estimate of the Rydberg state orbital is obtained using ground state density functional theory including Perdew-Zunger self-interaction correction and an optimized effective potential. The total energy of the excited molecule is obtained using the Delta Self-Consistent Field method ...
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the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2005
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.95.146402