کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10714080 1025568 2012 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
An alternative scheme for calculating the unrestricted Hartree-Fock equation: Application to the boron and neon atoms
موضوعات مرتبط
مهندسی و علوم پایه فیزیک و نجوم فیزیک ماده چگال
پیش نمایش صفحه اول مقاله
An alternative scheme for calculating the unrestricted Hartree-Fock equation: Application to the boron and neon atoms
چکیده انگلیسی
We present an alternative scheme for calculating the unrestricted Hartree-Fock (HF) equation. The scheme is based on the variational method utilizing the sophisticated basis functions that include no adjustable parameters. The validity of the present scheme is confirmed by actual calculations of the boron and neon atoms. The total energy of the present scheme is lower than that of the conventional restrictive HF equation, but higher than that of the CI method. Also, the resultant wave function satisfies the electron-nucleus cusp condition.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica B: Condensed Matter - Volume 407, Issue 14, 15 July 2012, Pages 2758-2762
نویسندگان
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