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arXiv · 1401.5497

Determining Factors for the Accuracy of DMRG in Chemistry

Sebastian F. Keller·Markus Reiher
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Abstract

The Density Matrix Renormalization Group (DMRG) algorithm has been a rising star for the accurate ab initio exploration of Born-Oppenheimer potential energy surfaces in theoretical chemistry. However, owing to its iterative numerical nature, pit falls, that can affect the accuracy of DMRG energies, need to be circumvented. Here, after a brief introduction into this quantum chemical method, we discuss criteria that determine the accuracy of DMRG calculations.

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Sebastian F. Keller, Markus Reiher. 2014-01-21. Determining Factors for the Accuracy of DMRG in Chemistry. https://doi.org/10.2533/chimia.2014.200

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