کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375222 | 1389313 | 2010 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Survey of exact N-body decompositions of stochastic scalar-Jastrow-Hartree form
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The quantum N-body dynamics problem with pairwise interactions can be exactly decomposed into the average of N stochastically evolving 1-body problems, thereby eliminating the usual exponential scaling of computational costs. Unfortunately, the variance in such averages can be large leading to slow Monte Carlo convergence. In addition, norm preserving decompositions are available only for identical fermions or bosons. Here we introduce a family of decompositions of scalar-Jastrow-Hartree form which can be applied to electronic structure and many molecular dynamics problems. We also discuss their convergence properties and test a few such methods on the vibrational stretching mode dynamics of CH4. Finally, we explain how the Monte Carlo convergence problem can be completely eliminated via the introduction of a perfect control variate.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 369, Issue 1, 24 March 2010, Pages 43-53
Journal: Chemical Physics - Volume 369, Issue 1, 24 March 2010, Pages 43-53
نویسندگان
Joshua Wilkie, Yin Mei Wong, Ray Ng,