Determining Factors for the Accuracy of DMRG in Chemistry
arXiv:1401.5497 · doi:10.2533/chimia.2014.200
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.
16 pages, 2 figures, 1 table