کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1564269 999638 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hyperpolarizabilities of molecular chains: A real-space approach
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مکانیک محاسباتی
پیش نمایش صفحه اول مقاله
Hyperpolarizabilities of molecular chains: A real-space approach
چکیده انگلیسی
First principles calculations can provide important insight into the mechanisms of non-linear molecular response. Chain molecules are of particular interest due to their large and directional response, but calculating their non-linear response coefficients is a computational challenge. We have developed a real-space approach to evaluate the linear polarizability and first and second hyperpolarizability of molecular chains within Kohn-Sham density functional theory. Different approaches to minimize uncertainties in particular in the second hyperpolarizability γ are presented. We tested our scheme by calculating the response of model hydrogen chains using local and non-local density functionals. Differences between explicit density functionals and orbital functionals are discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational Materials Science - Volume 35, Issue 3, March 2006, Pages 321-326
نویسندگان
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