Ground states of linear rotor chains via the density matrix renormalization group

Abstract

In recent years, experimental techniques have enabled the creation of 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 50 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 towards rotational spectra of such nanomolecular 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.

arXiv comment5 pages, 4 figures

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• Computing vibrational eigenstates with tree tensor network states (TTNS)
• Excited-state DMRG made simple with FEAST
• Strings of ultracold molecules in a synthetic dimension
• Reconstructing quantum molecular rotor ground states
• Quantum criticality in chains of planar rotors with dipolar interactions
• QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group
• Optimized basis sets for DMRG calculations of quantum chains of rotating water molecules
• Path integral Monte Carlo in a discrete variable representation with Gibbs sampling: dipolar planar rotor chain
• Path Integral Monte Carlo in the Angular Momentum Basis for a Chain of Planar Rotors
• Effect of neighbouring molecules on ground-state properties of many-body polar linear rotor systems