کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377341 | 1389386 | 2006 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A geminal model for the electronic structures of extended systems
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Electronic structure methods for extended systems based on the local one-electron states have a great potential for the correlated treatment of polymers and solids. In this article, we propose a variational ab initio method for electronic structure of semiconductors based on the local geminal wave function with periodic boundary conditions. The implementation does not require transformation of two-electron integrals from atomic to molecular orbital basis, which makes the method computationally efficient. The method performance is illustrated on the example of one-dimensional systems: hydrogen, carbon, and LiH chains. Special attention is given to the energy convergence, dependence of energy on the geometry parameters, structure of local one-electron states, and bonding properties.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 322, Issue 3, 20 March 2006, Pages 423-432
Journal: Chemical Physics - Volume 322, Issue 3, 20 March 2006, Pages 423-432
نویسندگان
A.M. Tokmachev, R. Dronskowski,