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

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

Released Friday, 21st October 2016
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DMRG in Quantum Chemistry: From its relation to traditional methods to n-orbital density matrices and beyond

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

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

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

Friday, 21st October 2016
Good episode? Give it some love!
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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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