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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Hybrid functional with separated range
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 1–3, 24 October 2005, Pages 100-105
نویسندگان
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