کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395416 1392238 2011 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles
چکیده انگلیسی
Kohn-Sham density functional theory and its many applications constitute perhaps the most populated area of both physics and chemistry. The theory permits calculation of the ground-state density and energy of a many-electron system (e.g., an atom, molecule, or solid) by the selfconsistent solution of a one-electron Schroedinger equation. The theory is exact in principle for these quantities, and in practice the required approximations can be usefully accurate. Here, with few equations and without any claim of optimal selection, we present 12 problems in density functional theory that remain to be solved, with an emphasis on formal problems and on the construction of approximate density functionals. The solutions to some of these problems could go a long way toward deepening understanding of the exact theory and toward improving the accuracy of electronic structure calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issue 1, January 2011, Pages 2-6
نویسندگان
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