التفاصيل البيبلوغرافية
العنوان: |
Efficient and robust quantum Monte Carlo estimate of the total and spin electron densities at nuclei. |
المؤلفون: |
Håkansson, P., Mella, Massimo |
المصدر: |
Journal of Chemical Physics; 9/28/2008, Vol. 129 Issue 12, p124101, 11p, 6 Charts, 6 Graphs |
مصطلحات موضوعية: |
PARTICLES (Nuclear physics), MONTE Carlo method, ELECTRON distribution, ROTATIONAL motion, ELECTRON-nucleus scattering, DENSITY |
مستخلص: |
The computational performance of two different variational quantum Monte Carlo estimators for both the electron and spin densities on top of nuclei are tested on a set of atomic systems containing also third-row species. Complications due to an unbounded variance present for both estimators are circumvented using appropriate sampling strategies. Our extension of a recently proposed estimator [Phys. Rev. A 69, 022701 (2004)] to deal with heavy fermionic systems appears to provide improved computational efficiency, at least an order of magnitude, with respect to alternative literature approaches for our test set. Given the importance of an adequate sampling of the core region in computing the electron density at a nucleus, a further reduction in the overall simulation cost is obtained by employing accelerated sampling algorithms. [ABSTRACT FROM AUTHOR] |
|
Copyright of Journal of Chemical Physics is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
قاعدة البيانات: |
Complementary Index |