کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417015 1506902 2010 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Is it possible to construct excited-state energy functionals by splitting k-space?
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Is it possible to construct excited-state energy functionals by splitting k-space?
چکیده انگلیسی
We show that our procedure of constructing excited-state energy functionals by splitting k-space, employed so far to obtain exchange energies of excited-states, is quite general. We do so by applying the same method to construct modified Thomas-Fermi kinetic energy functional and its gradient-expansion up to the second order for the excited-states. We show that the resulting kinetic energy functional has the same accuracy for the excited-states as the ground-state functionals do for the ground-states.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 943, Issues 1–3, 15 March 2010, Pages 152-157
نویسندگان
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