کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9727811 | 1480210 | 2005 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
An analytical procedure to evaluate electronic integrals for molecular quantum mechanical calculations
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موضوعات مرتبط
مهندسی و علوم پایه
ریاضیات
فیزیک ریاضی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The main contribution of this paper is to provide an alternative strategy to reduce the number of bi-electronic integrals in ab initio quantum mechanics calculations. An analytical procedure to evaluate the energy of a molecule as well as two-electron integrals is proposed. This approach is based on the generalized exponential function (q-exponential) and is particularly advantageous because it reduces substantially the CPU time in quantum mechanical calculations. Some examples of the effectiveness of this methodology are presented. It is important to point out that the new methodology is applicable to any kind of molecular system including relatively large molecular systems in the context of the Hartree-Fock (HF) and density functional theories (DFT).
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Physica A: Statistical Mechanics and its Applications - Volume 350, Issues 2â4, 15 May 2005, Pages 338-348
Journal: Physica A: Statistical Mechanics and its Applications - Volume 350, Issues 2â4, 15 May 2005, Pages 338-348
نویسندگان
Kleber Carlos Mundim,