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Excited State Geometry Optimization with the Density Matrix Renormalization Group as Applied to Polyenes by Hu, Weifeng; Chan, Garnet Kin-Lic is a scholarly article available to read on EtoBox.

What is Excited State Geometry Optimization with the Density Matrix Renormalization Group as Applied to Polyenes about?

We describe and extend the formalism of state-specific analytic density matrix renormalization group (DMRG) energy gradients, first used by Liu et al (J. Chem. Theor.Comput. 9, 4462 (2013)). We introduce a DMRG wavefunction maximum overlap following technique to facilitate state-specific DMRG excited state optimization. Using DMRG configuration interaction (DMRG-CI) gradients we relax the low-lying singlet states of a series of trans-polyenes up to C20H22. Using the relaxed excited state geometries as well as correlation functions, we elucidate the exciton, soliton, and bimagnon ("single-fission") character of the excited states, and find evidence for a planar conical intersection.

Author

Hu, Weifeng; Chan, Garnet Kin-Lic

Published

2015

Language

EN