کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417007 1506902 2010 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Full configuration interaction wave function as a formal solution to the optimized effective potential and Kohn-Sham models in finite basis sets
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Full configuration interaction wave function as a formal solution to the optimized effective potential and Kohn-Sham models in finite basis sets
چکیده انگلیسی
Using finite basis sets, it is shown how to construct a local Hamiltonian, such that one of its infinitely many degenerate eigenfunctions is the ground-state full configuration interaction (FCI) wave function in that basis set. Formally, the local potential of this Hamiltonian is the optimized effective potential and the exact Kohn-Sham potential at the same time, because the FCI wave function yields the exact ground-state density and energy. It is not the aim of this paper to provide a new algorithm for obtaining FCI wave functions. A new potential is the goal.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 943, Issues 1–3, 15 March 2010, Pages 90-93
نویسندگان
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