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

  title={Wave functions for quantum Monte Carlo calculations in solids: Orbitals from density functional theory with hybrid exchange-correlation functionals},
  author={J. Koloren{\vc} and Shuming Hu and Lubos Mitas},
  journal={Physical Review B},
We investigate how the fixed-node diffusion Monte Carlo energy of solids depends on single-particle orbitals used in Slater--Jastrow wave functions. We demonstrate that the dependence can be significant, in particular in the case of 3d transition-metal compounds, which we adopt as examples. We illustrate how exchange-correlation functionals with variable exact-exchange component can be exploited to reduce the fixed-node errors. On the basis of these results we argue that the fixed-node quantum… Expand

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