کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5374296 1504262 2012 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Non-Born-Oppenheimer self-consistent field calculations with cubic scaling
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Non-Born-Oppenheimer self-consistent field calculations with cubic scaling
چکیده انگلیسی

An efficient nuclear molecular orbital methodology is presented. This approach combines an auxiliary density functional theory for electrons (ADFT) and a localized Hartree product (LHP) representation for the nuclear wave function. A series of test calculations conducted on small molecules exposed that energy and geometry errors introduced by the use of ADFT and LHP approximations are small and comparable to those obtained by the use of electronic ADFT. In addition, sample calculations performed on (HF)n chains disclosed that the combined ADFT/LHP approach scales cubically with system size (n) as opposed to the quartic scaling of Hartree-Fock/LHP or DFT/LHP methods. Even for medium size molecules the improved scaling of the ADFT/LHP approach resulted in speedups of at least 5x with respect to Hartree-Fock/LHP calculations. The ADFT/LHP method opens up the possibility of studying nuclear quantum effects on large size systems that otherwise would be impractical.

Highlights► It is possible to perform cubic-scaling Non-Born-Oppenheimer calculations. ► The errors introduced by the approximations used in this methodology are small. ► This method makes possible calculations of molecules with more than a hundred atoms.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 400, 25 May 2012, Pages 103-107
نویسندگان
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