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Showing 1 to 3 of 3 for “"ab initio technique"”.
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Modern Electronic Structure Theory using Tensor Product States
… CI (SCI) using determinants becomes intractable for large systems with strong correlation. We introduce a method for SCI algorithms using tensor product states which exploits local molecular structure to significantly reduce the number of SCI variables. We demonstrate the potential of this …
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Development and Implementation of Theoretical Methods for the Calculation of EPR Parameters in Periodic Simulations
… only on the fundamental laws of quantum physics (ab initio), has been a very active and valuable field of research. Density functional theory (DFT) is a particularly successful ab-initio technique, which was developed by Hohenberg and Kohn, and formulated into a useful algorithm by Kohn and Sham. …