Fixed-node DMC for Fermions on a lattice: Application to the doped Fullerides

Details Fixed-node DMC for Fermions on a lattice: Application to the doped Fullerides Fixed-node DMC for Fermions on a lattice: Application to the doped Fullerides

1998-08-11

arxiv.org/abs/cond-mat/9808110v1

Physics

Condensed Matter

Strongly Correlated Electrons

16 pages, 10 eps figures included; Proceedings of the NATO ASI Quantum Monte Carlo Methods in Physics and Chemistry, Cornell U

Scientific paper

Fullerides are crystals made from C60 molecules. When doped with alkali metals the valence electrons of the alkali atoms are transfered to the C60 molecules. We show how to set up a model Hamiltonian to describe the correlated hopping of these electrons between C60 molecules. Then we discuss Monte Carlo methods for such lattice Hamiltonians, putting special emphasis on the optimization of Gutzwiller wavefunctions both in variational and fixed-node diffusion Monte Carlo. As application of these methods we analyze the metal-insulator transition in the integer-doped Fullerides.

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