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Determining Factors for the Accuracy of DMRG in Chemistry

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.

preprint2014arXivOpen access
Sebastian F. KellerMarkus Reiher
cond-mat.str-elphysics.comp-phphysics.chem-phquant-ph
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Sebastian F. KellerMarkus Reiher

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