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arXiv:1503.05088 · Computer Physics Communications

On the efficient numerical solution of lattice systems with low-order couplings

Andreas Ammon, Alan C. Genz, Tobias Hartung, Karl Jansen, Hernan Leövey, Jasper C. Volmer

Published Sep 15, 2015• 10 citations
arXivHTMLPDF
DOI
10.1016/j.cpc.2015.09.004

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The polaron problem presents a highly nonlinear dynamical system in which the charge and lattice deformations are intricately coupled together. The coherent state expansion method was applied to the two-site Holstein model. Analytical solutions are found for the first, the second and the third order approximations. Comparison is made among the exact numerical results, based upon solving a recursive relation for the expansion coefficients, and the analytical solutions up to the third order approximation for various e-ph coupling strengths and electron hopping parameters.
The fluctuation exchange (FLEX) approximation is applied to study the Holstein-Hubbard model. Due to the retarded nature of the phonon-mediated electron-electron interaction, neither fast Fourier transform nor previously developed numerical renormalization-group (NRG) methods for Hubbard-type purely electronic models are applicable, while brute force solutions are limited by the demands on computational time and storage which increase rapidly at low temperature T. Here, we describe a NRG technique to solve the FLEX equations efficiently. Several orders of magnitude of CPU time and storage can be saved at low T $(\ensuremath{\sim}80\mathrm{K})$. To test our approach, we compare our NRG results to brute force calculations on small lattices at elevated temperatures. Both s-wave and d-wave superconducting phase diagrams are then obtained by applying the NRG approach at low T. The isotope effect for s-wave pairing is BCS-like in a realistic phonon frequency range, but vanishes at unphysically large phonon frequency $(\ensuremath{\sim}\mathrm{b}\mathrm{a}\mathrm{n}\mathrm{d}\mathrm{w}\mathrm{i}\mathrm{d}\mathrm{t}\mathrm{h})$. For d-wave pairing, the isotope exponent is negative and small compared to the typical observed values in nonoptimally doped cuprates.