Annihilation rate in positronic systems by quantum Monte Carlo. e$^+$LiH as test case

Details Annihilation rate in positronic systems by quantum Monte Carlo. e$^+$LiH as test case Annihilation rate in positronic systems by quantum Monte Carlo. e$^+$LiH as test case

2001-10-12

arxiv.org/abs/physics/0110035v1

Physics

Chemical Physics

5 figures. Submitted to J. Chem. Phys

Scientific paper

10.1063/1.1436464

An accurate method to compute the annihilation rate in positronic systems by means of quantum Monte Carlo simulations is tested and compared with previously proposed methods using simple model systems. This method can be applied within all the quantum Monte Carlo techniques, just requiring to accumulate the positron-electron distribution function. The annihilation rate of e$^+$LiH as a function of the internuclear distance is studied using a model potential approach to eliminate the core electrons of Li, and explicitly correlated wave functions to deal with all the remaining particles. These results allow us to compute vibrationally averaged annihilation rates, and to understand the effect of the Li$^+$ electric field on positron and electron distributions.

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