کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1515679 1511526 2015 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Solving the self-interaction problem in Kohn–Sham density functional theory: Application to atoms
ترجمه فارسی عنوان
حل مسئله خودمراقبولی در توابع تابعی توابع کوهنام: کاربرد در اتمها
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد مواد الکترونیکی، نوری و مغناطیسی
چکیده انگلیسی


• Formulation of the SIF method in spherical coordinates.
• Proof that the SIF method satisfies the Virial theorem for spherical orbitals.
• Reference table of atomic energies using the exchange-only SIF method (up to Z=118).

In previous work, we proposed a computational methodology that addresses the elimination of the self-interaction error from the Kohn–Sham formulation of the density functional theory. We demonstrated how the exchange potential can be obtained, and presented results of calculations for atomic systems up to Kr carried out within a Cartesian coordinate system. In this paper, we provide complete details of this self-interaction free method formulated in spherical coordinates based on the explicit equidensity basis ansatz. We prove analytically that derivatives obtained using this method satisfy the Virial theorem for spherical orbitals, where the problem can be reduced to one dimension. We present the results of calculations of ground-state energies of atomic systems throughout the periodic table carried out within the exchange-only mode.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 79, April 2015, Pages 55–65
نویسندگان
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