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We investigate how the fixed-node diffusion Monte Carlo energy of solidsdepends on single-particle orbitals used in Slater--Jastrow wave functions. Wedemonstrate that the dependence can be significant, in particular in the caseof 3d transition-metal compounds, which we adopt as examples. We illustrate howexchange-correlation functionals with variable exact-exchange component can beexploited to reduce the fixed-node errors. On the basis of these results weargue that the fixed-node quantum Monte Carlo provides a variational approachfor optimization of effective hamiltonians with parameters.

Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals