کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9577196 | 1505182 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Hybrid functional with separated range
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The performance of range separated hybrid exchange functional, consisting in a mix of short range density functional exchange with long range Hartree-Fock exchange, is tested against formation enthalpies of molecules, ionization potentials of atoms and dissociation curves of 2-center 3-electron systems. The mixing of the two exchange components is governed by a single parameter, characterizing the reach of the density functional description. In addition to offering a solution to the problems related to the incorrect asymptotic behavior of exchange potentials derived from approximate density functionals, the range separated hybrid leads to quite good energetic results, even in a local density framework.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 415, Issues 1â3, 24 October 2005, Pages 100-105
Journal: Chemical Physics Letters - Volume 415, Issues 1â3, 24 October 2005, Pages 100-105
نویسندگان
Iann C. Gerber, János G. Ángyán,