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Diffusion Monte Carlo, nodal surfaces and pairing functions

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Diffusion Monte-Carlo projects out the ground state wavefunction of a set of fermions. The solution is exact, apart from the “fixed node error” which arises from the need to constrain the wavefunction to remain anti-symmetric. Improving the nodal surface of the trial wavefunction leads to a decrease in the fixed node error, and hence an improvement in the predictions of the DMC algorithm. Several schemes have been proposed to improve the quality of the trial wavefunctions, one of which involves using pairing functions [1]. We will discuss the effect and effectiveness of pairing functions on the DMC algorithm.

[1] Geminal wave functions with Jastrow correlation: A first application to atoms, Casula and Sorella, J. Chem. Phys. 119, 6500 (2003).

This talk is part of the Electronic Structure Discussion Group series.

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