Impact of the Electron Density on the Fixed-Node Errors in Quantum Monte Carlo

Details Impact of the Electron Density on the Fixed-Node Errors in Quantum Monte Carlo Impact of the Electron Density on the Fixed-Node Errors in Quantum Monte Carlo

2011-07-18

arxiv.org/abs/1107.3520v1

Physics

Chemical Physics

Scientific paper

We analyze the effect of increasing charge density on the Fixed Node Errors in Diffusion Monte Carlo by comparing FN-DMC calculations of the total ground state energy on a 4 electron system done with a Hartree-Fock based trial wave function to calculations by the same method on the same system using a Configuration Interaction based trial wave function. We do this for several different values of nuclear charge, Z. The Fixed Node Error of a Hartree-Fock trial wave function for a 4 electron system increases linearly with increasing nuclear charge.

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