Novel method of self-interaction corrections in density functional calculations
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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ژورنال
عنوان ژورنال: International Journal of Quantum Chemistry
سال: 2001
ISSN: 0020-7608,1097-461X
DOI: 10.1002/1097-461x(2001)81:4<247::aid-qua1>3.0.co;2-9