The ground states of the positronic complexes LiPs, NaPs, e+Be and e+Mg, and of the parent ordinary-matter systems were simulated by all electron fixed-node diffusion Monte Carlo (DMC) method. The binding energies of the positronium and positron affinities were computed by direct difference between the DMC energy results. In case of LiPs, the results indicated that the substitution of the potential could be used to study open shell Ps-containing systems without optimizing accurate and expensive trial wave functions.
Positron and positronium chemistry by quantum Monte Carlo VI. The ground state of LiPs, NaPs, e+Be, and E+Mg
Casalegno M.;
2002-01-01
Abstract
The ground states of the positronic complexes LiPs, NaPs, e+Be and e+Mg, and of the parent ordinary-matter systems were simulated by all electron fixed-node diffusion Monte Carlo (DMC) method. The binding energies of the positronium and positron affinities were computed by direct difference between the DMC energy results. In case of LiPs, the results indicated that the substitution of the potential could be used to study open shell Ps-containing systems without optimizing accurate and expensive trial wave functions.File in questo prodotto:
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