کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416976 1506909 2009 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Phase-space explorations in time-dependent density functional theory
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Phase-space explorations in time-dependent density functional theory
چکیده انگلیسی
We discuss two problems which are particularly challenging for approximations in time-dependent density functional theory (TDDFT) to capture: momentum-distributions in ionization processes, and memory-dependence in real-time dynamics. We propose an extension of TDDFT to phase-space densities, discuss some formal aspects of such a “phase-space density functional theory” and explain why it could ameliorate the problems in both cases. For each problem, a two-electron model system is exactly numerically solved and analysed in phase-space via the Wigner function distribution.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 914, Issues 1–3, 30 November 2009, Pages 30-37
نویسندگان
, , , ,