کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
503194 863748 2012 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Real-space density functional theory and time dependent density functional theory using finite/infinite element methods
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Real-space density functional theory and time dependent density functional theory using finite/infinite element methods
چکیده انگلیسی

We present a numerical approach using the finite element method to discretize the equations that allow getting a first-principles description of multi-electronic systems within DFT and TD-DFT formalisms. A strictly local polynomial function basis set is used in order to represent the entire real-space domain. Infinite elements are introduced to model the infinite external boundaries in the case of Hartree’s equation. The diagonal mass matrix is obtained using a close integration rule, reducing the generalized eigenvalue problem to a standard one. This framework of electronic structure calculation is embedded in a high performance computing environment with a very good parallel behavior.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 183, Issue 12, December 2012, Pages 2581–2588
نویسندگان
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