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A Study of the Errors of the Fixed-Node Approximation in Diffusion Monte Carlo.

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Figure

Figure 2.1: A graphical depiction of data reblocking. The blue curve represents theenergy of a Beryllium atom at each Monte Carlo step
Figure 2.2: The acceptance ratio for proposed moves as a function of timesteps for theVMC calculation of the energy of a beryllium atom.
Figure 2.3: The initial equilibration of a DMC calculation of a Beryllium atom. TheDMC energy falls as the higher energy excited states present in the trial wave functionare damped by the Green’s Function
Figure 2.4: The exact DMC energy extrapolated to τ =0 for a Li4 molecule using anre-optimized trial wave function taken from a Configuration Interaction calculation.
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