An economic prediction of refinement coefficients in wavelet-based adaptive methods for electron structure calculations
Publication Name: Journal of Computational Chemistry
Publication Date: 2013-03-05
Volume: 34
Issue: 6
Page Range: 460-465
Description:
The wave function of a many electron system contains inhomogeneously distributed spatial details, which allows to reduce the number of fine detail wavelets in multiresolution analysis approximations. Finding a method for decimating the unnecessary basis functions plays an essential role in avoiding an exponential increase of computational demand in wavelet-based calculations. We describe an effective prediction algorithm for the next resolution level wavelet coefficients, based on the approximate wave function expanded up to a given level. The prediction results in a reasonable approximation of the wave function and allows to sort out the unnecessary wavelets with a great reliability. © 2012 Wiley Periodicals, Inc.
Open Access: Yes
DOI: 10.1002/jcc.23154