Iouchtchenko, DmitriRoy, Pierre-Nicholas2018-05-292018-05-292018-04-041089-7690https://doi.org/10.1063/1.5024403http://hdl.handle.net/10012/13362This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Iouchtchenko, D., & Roy, P.-N. (2018). Ground states of linear rotor chains via the density matrix renormalization group. Journal of Chemical Physics, 148(13), 134115 and may be found at https://doi.org/10.1063/1.5024403In recent years, experimental techniques have enabled the creation of ultracold optical lattices of molecules and endofullerene peapod nanomolecular assemblies. It was previously suggested that the rotor model resulting from the placement of dipolar linear rotors in one-dimensional lattices at low temperature has a transition between ordered and disordered phases. We use the density matrix renormalization group (DMRG) to compute ground states of chains of up to 100 rotors and provide further evidence of the phase transition in the form of a diverging entanglement entropy. We also propose two methods and present some first steps toward rotational spectra of such molecular assemblies using DMRG. The present work showcases the power of DMRG in this new context of interacting molecular rotors and opens the door to the study of fundamental questions regarding criticality in systems with continuous degrees of freedom.enInorganic compoundsFullerenesQuantum computingZero point energyQuantum entanglementArticle