Analytic response theory for the density matrix renormalization group.
We propose an analytic response theory for the density matrix renormalization group, whereby response properties correspond to analytic derivatives of density matrix renormalization group observables with respect to the applied perturbations. Both static and frequency-dependent response theories are formulated and implemented. We evaluate our pilot implementation by calculating static and frequency-dependent polarizabilities of short oligodiacetylenes. The analytic response theory is competitive with dynamical density matrix renormalization group methods and yields significantly improved accuracies when using a small number of density matrix renormalization group states. Strengths and weaknesses of the analytic approach are discussed.
Dorando
Jonathan J
JJ
Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853-1301, USA.
Hachmann
Johannes
J
Chan
Garnet Kin-Lic
GK