کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
501952 863671 2015 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A mixed basis density functional approach for low dimensional systems with B-splines
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A mixed basis density functional approach for low dimensional systems with B-splines
چکیده انگلیسی

A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction. B-splines have the following advantages: (1) the associated matrix elements are sparse, (2) B-splines possess a superior treatment of derivatives, (3) B-splines are not   associated with atomic positions when the geometry structure is optimized, making the geometry optimization easy to implement. With this mixed basis set we can directly calculate the total energy of the system instead of using the conventional supercell model with a slab sandwiched between vacuum regions. A generalized Lanczos–Krylov iterative method is implemented for the diagonalization of the Hamiltonian matrix. To demonstrate the present approach, we apply it to study the C(001)-(2×1) surface with the norm-conserving pseudopotential, the nn-type δδ-doped graphene, and graphene nanoribbon with Vanderbilt’s ultra-soft pseudopotentials. All the resulting electronic structures were found to be in good agreement with those obtained by the VASP code, but with a reduced number of basis.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 188, March 2015, Pages 94–102
نویسندگان
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