کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
502719 863720 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Numerical simulation on the dynamics of photoinduced cooperative phenomena in molecular crystals
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Numerical simulation on the dynamics of photoinduced cooperative phenomena in molecular crystals
چکیده انگلیسی

We develop a new simulation method to study the dynamics of initial nucleation processes of photoinduced structural change of molecular crystals. In order to describe the nonadiabatic transition in each molecule, we employ a model of localized electrons coupled with a fully quantized phonon mode, and the time-dependent Schrödinger equation for the model is numerically solved. By applying a mean-field approximation in solving the Schrödinger equation, the calculation method is quite efficient on parallel computing systems. We show that coherently driven molecular distortion plays an important role in the successive conversion of electronic states which leads to photoinduced cooperative phenomena.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 180, Issue 9, September 2009, Pages 1489–1494
نویسندگان
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