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

Authors - 2