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Phys Chem Chem Phys. 2015 Dec 21;17(47):31558-65. doi: 10.1039/c5cp01214g.

An economic prediction of the finer resolution level wavelet coefficients in electronic structure calculations.

Author information

1
Széchenyi István University, Department of Telecommunications, Györ, Egyetem tér 1 H-9026, Hungary. nagysz@sze.hu.
2
Budapest University of Technology and Economics, Faculty of Natural Sciences, Department of Theoretical Physics, Budapest, Budafoki út 8 H-1111, Hungary. pipek@phy.bme.hu.

Abstract

In wavelet based electronic structure calculations, introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in large matrices to calculate with and a large number of coefficients to be stored. In our previous work we have developed an adaptively refined solution scheme that determines the indices, where the refined basis functions are to be included, and later a method for predicting the next, finer resolution coefficients in a very economic way. In the present contribution, we would like to determine whether the method can be applied for predicting not only the first, but also the other, higher resolution level coefficients. Also the energy expectation values of the predicted wave functions are studied, as well as the scaling behaviour of the coefficients in the fine resolution limit.

PMID:
26176200
DOI:
10.1039/c5cp01214g

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