Dimensionality effects on the Holstein polaron

Abstract

Based on a recently developed variational method, we explore the properties of the Holstein polaron on an infinite lattice in $D$ dimensions, where $ 1 \le D \le 4$. The computational method converges as a power law, so that highly accurate results can be achieved with modest resources. We present the most accurate ground state energy (with no small parameter) ever published for polaron problems, 21 digits for the one-dimensional (1D) polaron at intermediate coupling. The dimensionality effects on polaron band dispersion, effective mass, and electron-phonon (el-ph) correlation functions are investigated in all coupling regimes. It is found that the crossover to large effective mass of the higher-dimensional polaron is much sharper than the 1D polaron. The correlation length between the electron and phonons decreases significantly as the dimension increases. Our results compare favorably with those of quantum Monte Carlo, dynamical mean-field theory, density-matrix renormalization group, and the Toyozawa variational method. We demonstrate that the Toyozawa wavefunction is qualitatively correct for the ground state energy and the 2-point electron-phonon correlation functions, but fails for the 3-point functions. Based on this finding, we propose an improved Toyozawa variational wavefunction.