Journal
MOLECULAR PHYSICS
Volume 112, Issue 11, Pages 1485-1494Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.843730
Keywords
electronic structure theory; electron correlation; density matrix renormalisation group; transition metal complex
Funding
- MEXT, Japan [25410030]
- Grants-in-Aid for Scientific Research [25410030] Funding Source: KAKEN
Ask authors/readers for more resources
Recent advances in quantum chemical density matrix renormalisation group (DMRG) theory are presented. The DMRG, originally devised as an alternative to the exact diagonalisation in condensed matter physics, has become a powerful quantum chemical method for molecular systems that exhibit a multireference character, e.g., excited states, p-conjugated systems, transition metal complexes, and in particular for large systems by combining it with conventional multireference electron correlation methods. The capability of the current quantum chemical DMRG is demonstrated for an application involving the potential energy curve of the chromium dimer, which is one of the most demanding multireference systems and thus requires the best electronic structure treatment for non-dynamical and dynamical correlation as well as large basis sets.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available