کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6931560 | 867629 | 2015 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations
ترجمه فارسی عنوان
مقایسه مقادیر چندجمله ای برای سرعت بخشیدن به محاسبات مونت کارلو کوانتومی مبتنی بر هواپیما
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی کامپیوتر
نرم افزارهای علوم کامپیوتر
چکیده انگلیسی
The computational cost of quantum Monte Carlo (QMC) calculations of realistic periodic systems depends strongly on the method of storing and evaluating the many-particle wave function. Previous work by Williamson et al. (2001) [35] and Alfè and Gillan, (2004) [36] has demonstrated the reduction of the O(N3) cost of evaluating the Slater determinant with planewaves to O(N2) using localized basis functions. We compare four polynomial approximations as basis functions - interpolating Lagrange polynomials, interpolating piecewise-polynomial-form (pp-) splines, and basis-form (B-) splines (interpolating and smoothing). All these basis functions provide a similar speedup relative to the planewave basis. The pp-splines have eight times the memory requirement of the other methods. To test the accuracy of the basis functions, we apply them to the ground state structures of Si, Al, and MgO. The polynomial approximations differ in accuracy most strongly for MgO, and smoothing B-splines most closely reproduce the planewave value for of the variational Monte Carlo energy. Using separate approximations for the Laplacian of the orbitals increases the accuracy sufficiently to justify the increased memory requirement, making smoothing B-splines, with separate approximation for the Laplacian, the preferred choice for approximating planewave-represented orbitals in QMC calculations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Computational Physics - Volume 287, 15 April 2015, Pages 77-87
Journal: Journal of Computational Physics - Volume 287, 15 April 2015, Pages 77-87
نویسندگان
William D. Parker, C.J. Umrigar, Dario Alfè, F.R. Petruzielo, Richard G. Hennig, John W. Wilkins,