Journal
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
Volume 224, Issue 3-4, Pages 583-599Publisher
WALTER DE GRUYTER GMBH
DOI: 10.1524/zpch.2010.6125
Keywords
Quantum Chemistry; Electron Correlation; Density Matrix Renormalization Group; Transition Metal Chemistry
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Funding
- German Science Foundation DFG [1703/1-1, 1703/1-2, SPP1145]
- ETH Zurich [TH-26 07-3]
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In this work, we derive the density matrix renormalization group (DMRG) algorithm in the language of configuration interaction. Furthermore, the development of DMRG in quantum chemistry is reviewed and DMRG-specific peculiarities are discussed. Finally, we discuss new results for a dinuclear mu-oxo bridged copper cluster, which is an important active-site structure in transition-metal chemistry, an area in which we pioneered the application of DMRG.
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