Tensor Representation Techniques in post-Hartree Fock Methods: Matrix Product State Tensor Format
Mike Espig, Henry Auer, Wolfgang Hackbusch, Udo Benedikt, and Alexander Auer
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Submission date: 25. Jan. 2013 (revised version: February 2013)
published in: Molecular physics, 111 (2013) 16/17, p. 2398-2413
DOI number (of the published article): 10.1080/00268976.2013.798433
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A approximation for post-Hartree Fock (HF) methods is presented applying tensor decomposition techniques in the matrix product state tensor format. In this ansatz, multidimensional tensors like integrals or wavefunction parameters are processed as an expansion of one-dimensional representing vectors. This approach has the potential to decrease the computational effort and the storage requirements of conventional algorithms drastically while allowing for rigorous truncation and error estimation.