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• W2055376445 abstract "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." @default.
• W2055376445 created "2016-06-24" @default.
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• W2055376445 date "2015-04-01" @default.
• W2055376445 modified "2023-10-16" @default.
• W2055376445 title "Comparison of polynomial approximations to speed up planewave-based quantum Monte Carlo calculations" @default.
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• W2055376445 doi "https://doi.org/10.1016/j.jcp.2015.01.037" @default.
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