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• W2071164791 abstract "By introducing perturbations of O(τ) type (where τ is the time step used in the simulation) to our diffusion quantum Monte Carlo algorithm we obtain a simulated energy which is reasonably constant over a wide range of τ values. Reliable estimation of the fixed-node energy (τ=0 intercept) results, as extrapolation becomes more robust and a radical change in small τ behavior becomes less likely. We apply our techniques to the problem of estimating the ground-state energy of LiH and H2O." @default.
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• W2071164791 date "1988-09-15" @default.
• W2071164791 modified "2023-10-18" @default.
• W2071164791 title "Reliable diffusion quantum Monte Carlo" @default.
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• W2071164791 doi "https://doi.org/10.1063/1.454883" @default.
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