Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations

Details Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations

2008-08-26

arxiv.org/abs/0808.3417v3

Physics

Condensed Matter

Strongly Correlated Electrons

Final version of the paper accepted in Physical Review B. The review reports and replies are included in the source

Scientific paper

We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed-node ground-state wave function and (ii) to define a cost function that relates the fixed-node ground-state and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave-function with better nodal structure and (b) we argue that the noise in the fixed-node wave-function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. We propose a method to improve both single determinant and multi-determinant expansions of the trial wave-function. We test the method in a model system where benchmark configuration interaction calculations can be performed. Comparing the DMC calculations with the exact solutions, we find that the trial wave-function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave-functions orthogonal to the exact ground state. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted earlier[Phys.Rev. B {\bf 77}, 245110 (2008)]. We obtain the exact Kohn-Sham effective potential from the DMC data.

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