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Full‐CI quantum chemistry using the density matrix renormalization group
Author(s) -
Daul S.,
Ciofini I.,
Daul C.,
White Steven R.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/1097-461x(2000)79:6<331::aid-qua1>3.0.co;2-y
Subject(s) - density matrix renormalization group , quantum chemistry , scaling , chemistry , density matrix , quantum , basis set , matrix (chemical analysis) , molecule , renormalization group , set (abstract data type) , quantum mechanics , density functional theory , computational chemistry , statistical physics , physics , mathematics , computer science , supramolecular chemistry , chromatography , geometry , programming language
We describe how density matrix renormalization group (DMRG) can be used to solve the full configuration interaction problem in quantum chemistry. As an illustration of the potential of this method, we apply it to a paramagnetic molecule. In particular, we show the effect of various basis set, the scaling as the fourth power of the size of the problem, and compare the DMRG with other methods. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 331–342, 2000