Physics – Condensed Matter – Materials Science
Scientific paper
2010-03-12
Phys. Rev. B 82, 115108 (2010)
Physics
Condensed Matter
Materials Science
8 pages, 6 figures, RevTeX4
Scientific paper
10.1103/PhysRevB.82.115108
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 Monte Carlo provides a variational approach for optimization of effective hamiltonians with parameters.
Hu Shuming
Kolorenc Jindrich
Mitas Lubos
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