کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1443278 1509462 2008 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد بیومتریال
پیش نمایش صفحه اول مقاله
Local configuration interaction single excitation approach: Application to singlet and triplet excited states structure for conjugated chains
چکیده انگلیسی

A local configuration interaction single (LCIS) excitations approach is implemented and applied to investigate the electronic excited states of extended conjugated polyenes up to 400 carbons within the semi-empirical Pariser–Parr–Pople (PPP) model. Numerical results show that the LCIS approach can reproduce well the canonical CIS results with much less computational costs. The dimension of the Hamiltonian matrix scales linearly in LCIS approach, comparing to quadratic scaling with canonical orbitals. Calculations for the lowest singlet excitation energy and the singlet–triplet splittings up to system with 400 carbons are demonstrated to saturate at about 100 carbons for polyene chain.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Synthetic Metals - Volume 158, Issues 8–9, June 2008, Pages 330–335
نویسندگان
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