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Quantum Monte Carlo calculation of the finite temperature Mott-Hubbard transition

2001; American Physical Society; Volume: 64; Issue: 19 Linguagem: Inglês

10.1103/physrevb.64.193102

1095-3795

Jaewook Joo, V. S. Oudovenko,

Advanced Condensed Matter Physics

We present clear numerical evidence for the coexistence of metallic and insulating dynamical mean-field theory (DMFT) solutions in a half-filled single-band Hubbard model at finite temperature. The quantum Monte Carlo (QMC) method is used to solve the DMFT equation. We discuss important technical aspects of the DMFT-QMC method, which should be properly dealt with in order to obtain reliable DMFT solutions at low temperatures. Among these technical aspects are the critical slowing down near the boundaries of the coexistence region, the convergence criteria for the DMFT iterations, and the correct interpolation of the discretized Green's functions.