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DMRG in Quantum Chemistry: From its relation to traditional methods to n-orbital density matrices and beyond

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Duration: 1:07:13 | Added: 21 Oct 2016
In my talk I will attempt to provide an overview on the application of the density matrix renormalization group (DMRG) algorithm in quantum chemistry.

I will compare to traditional approaches with respect to limitations and capabilities. I will highlight the ma- trix product operator structure of our second-generation DMRG program and discuss its features. Emphasis will be put on how orbital-entanglement measures can be exploited to automatically select proper active orbital spaces, a major problem of all multi-configurational approaches.

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