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Tensor product multiscale many-particle spaces with finite-order weights for the electronic Schrödinger equation

: Griebel, M.; Hamaekers, J.


Zeitschrift für physikalische Chemie 224 (2010), Nr.3/4, S.527-543
ISSN: 0044-3328
ISSN: 0044-3336
ISSN: 0942-9352
Fraunhofer SCAI ()

In this article we combine the favorable properties of efficient Gaussian type orbitals basis sets, which are applied with good success in conventional electronic structure methods, and tensor product multiscale bases, which provide guaranteed convergence rates and allow for adaptive resolution. To this end, we develop and study a new approach for the treatment of the electronic Schrödinger equation based on a modified adaptive sparse grid technique and a certain particle-wise decomposition with respect to one-particle functions obtained by a nonlinear rank-1 approximation. Here, we employ a multiscale Gaussian frame for the sparse grid spaces and we use Gaussian type orbitals to represent the rank-1 approximation. With this approach we are able to treat small atoms and molecules with up to six electrons.