dorsal/arxiv
View SchemaKink-Based Path Integral Calculations of Atoms He-Ne
| Authors | Randall W. Hall |
|---|---|
| Categories | |
| ArXiv ID | physics/0207057 |
| URL | https://arxiv.org/abs/physics/0207057 |
| DOI | 10.1016/S0009-2614(02)01115-6 |
Abstract
An adaptive, kink-based path integral formalism is used to calculate the ground state energies of the atoms He-Ne. The method uses an adaptive scheme to virtually eliminate the sign difficulties. This is done by using a Monte Carlo scheme to identify states that contribute significantly to the canonical partition function and then include them in the wavefunctions to calculate the canonical averages. The calculations use the 6-31G basis set and obtain both precision and accuracy.
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"abstract": "An adaptive, kink-based path integral formalism is used to calculate the\nground state energies of the atoms He-Ne. The method uses an adaptive scheme to\nvirtually eliminate the sign difficulties. This is done by using a Monte Carlo\nscheme to identify states that contribute significantly to the canonical\npartition function and then include them in the wavefunctions to calculate the\ncanonical averages. The calculations use the 6-31G basis set and obtain both\nprecision and accuracy.",
"arxiv_id": "physics/0207057",
"authors": [
"Randall W. Hall"
],
"categories": [
"physics.chem-ph",
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"doi": "10.1016/S0009-2614(02)01115-6",
"title": "Kink-Based Path Integral Calculations of Atoms He-Ne",
"url": "https://arxiv.org/abs/physics/0207057"
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