Physics – Atomic Physics
Scientific paper
2000-11-22
Physics
Atomic Physics
19 pages, no figures, submitted to J. Phys. B
Scientific paper
10.1088/0953-4075/34/3/304
We present a new form of explicitly correlated wave function whose parameters are mainly linear, to circumvent the problem of the optimization of a large number of non-linear parameters usually encountered with basis sets of explicitly correlated wave functions. With this trial wave function we succeeded in minimizing the energy instead of the variance of the local energy, as is more common in quantum Monte Carlo methods. We applied this wave function to the calculation of the energies of Be 3P (1s22p2) and Be- 4So (1s22p3) by variational and diffusion Monte Carlo methods. The results compare favorably with those obtained by different types of explicitly correlated trial wave functions already described in the literature. The energies obtained are improved with respect to the best variational ones found in literature, and within one standard deviation from the estimated non-relativistic limits
Bertini Luca
Bressanini Dario
Mella Massimo
Morosi Gabriele
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