Determining Factors for the Accuracy of DMRG in Chemistry

Autor:	Keller, Sebastian F., Reiher, Markus
Rok vydání:	2014
Předmět:	Physics - Chemical Physics Condensed Matter - Strongly Correlated Electrons Physics - Computational Physics Quantum Physics
Zdroj:	Chimia 68 (2014) 200-203
Druh dokumentu:	Working Paper
DOI:	10.2533/chimia.2014.200
Popis:	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. Comment: 16 pages, 2 figures, 1 table
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/1401.5497 Zobrazit plný text záznamu View this record from Arxiv