dorsal/arxiv
View SchemaExplicitly correlated trial wave functions in Quantum Monte Carlo calculations of excited states of Be and Be-
| Authors | Luca Bertini, Dario Bressanini, Massimo Mella, Gabriele Morosi |
|---|---|
| Categories | |
| ArXiv ID | physics/0011055 |
| URL | https://arxiv.org/abs/physics/0011055 |
| DOI | 10.1088/0953-4075/34/3/304 |
Abstract
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
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"abstract": "We present a new form of explicitly correlated wave function whose parameters\nare mainly linear, to circumvent the problem of the optimization of a large\nnumber of non-linear parameters usually encountered with basis sets of\nexplicitly correlated wave functions. With this trial wave function we\nsucceeded in minimizing the energy instead of the variance of the local energy,\nas is more common in quantum Monte Carlo methods. We applied this wave function\nto the calculation of the energies of Be 3P (1s22p2) and Be- 4So (1s22p3) by\nvariational and diffusion Monte Carlo methods. The results compare favorably\nwith those obtained by different types of explicitly correlated trial wave\nfunctions already described in the literature. The energies obtained are\nimproved with respect to the best variational ones found in literature, and\nwithin one standard deviation from the estimated non-relativistic limits",
"arxiv_id": "physics/0011055",
"authors": [
"Luca Bertini",
"Dario Bressanini",
"Massimo Mella",
"Gabriele Morosi"
],
"categories": [
"physics.atom-ph",
"physics.chem-ph",
"physics.comp-ph"
],
"doi": "10.1088/0953-4075/34/3/304",
"title": "Explicitly correlated trial wave functions in Quantum Monte Carlo calculations of excited states of Be and Be-",
"url": "https://arxiv.org/abs/physics/0011055"
},
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