Peierls instability and optical response in the one--dimensional half--filled Holstein model of spinless fermions

Abstract

The effects of quantum lattice fluctuations on the Peierls transition are studied within the one--dimensional Holstein molecular crystal model by means of exact diagonalization methods. Applying a very efficient variational Lanczos technique, the ground--state phase diagram is obtained in excellent agreement with predictions of recent density matrix renormalization group calculations. The transition to the charge--density--wave regime is signaled by a strong increase in the charge structure factor. In the metallic regime, the non--universal Luttinger liquid parameters (charge velocity and coupling constant) are deduced from a finite--size scaling analysis. The variational results are supported by a complete numerical solution of the quantum phonon Holstein model on small clusters, which is based on a well--controlled phonon Hilbert space truncation procedure. The metallic and charge--density--wave phases are characterized by significant differences in the calculated optical absorption spectra.