dorsal/arxiv
View SchemaA study of H+H$_2$ and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with planewave and Gaussian basis sets
| Authors | W. A. Al-Saidi, Henry Krakauer, Shiwei Zhang |
|---|---|
| Categories | |
| ArXiv ID | physics/0702184 |
| URL | https://arxiv.org/abs/physics/0702184 |
| DOI | 10.1063/1.2735296 |
| Journal | Journal of Chemical Physics, 126, 194 105 (2007). |
Abstract
We present phaseless auxiliary-field (AF) quantum Monte Carlo (QMC) calculations of the ground states of some hydrogen-bonded systems. These systems were selected to test and benchmark different aspects of the new phaseless AF QMC method. They include the transition state of H+H$_2$ near the equilibrium geometry and in the van der Walls limit, as well as H$_2$O, OH, and H$_2$O$_2$ molecules. Most of these systems present significant challenges for traditional independent-particle electronic structure approaches, and many also have exact results available. The phaseless AF QMC method is used either with a planewave basis with pseudopotentials or with all-electron Gaussian basis sets. For some systems, calculations are done with both to compare and characterize the performance of AF QMC under different basis sets and different Hubbard-Stratonovich decompositions. Excellent results are obtained using as input single Slater determinant wave functions taken from independent-particle calculations. Comparisons of the Gaussian based AF QMC results with exact full configuration show that the errors from controlling the phase problem with the phaseless approximation are small. At the large basis-size limit, the AF QMC results using both types of basis sets are in good agreement with each other and with experimental values.
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"abstract": "We present phaseless auxiliary-field (AF) quantum Monte Carlo (QMC)\ncalculations of the ground states of some hydrogen-bonded systems. These\nsystems were selected to test and benchmark different aspects of the new\nphaseless AF QMC method. They include the transition state of H+H$_2$ near the\nequilibrium geometry and in the van der Walls limit, as well as H$_2$O, OH, and\nH$_2$O$_2$ molecules. Most of these systems present significant challenges for\ntraditional independent-particle electronic structure approaches, and many also\nhave exact results available. The phaseless AF QMC method is used either with a\nplanewave basis with pseudopotentials or with all-electron Gaussian basis sets.\nFor some systems, calculations are done with both to compare and characterize\nthe performance of AF QMC under different basis sets and different\nHubbard-Stratonovich decompositions. Excellent results are obtained using as\ninput single Slater determinant wave functions taken from independent-particle\ncalculations. Comparisons of the Gaussian based AF QMC results with exact full\nconfiguration show that the errors from controlling the phase problem with the\nphaseless approximation are small. At the large basis-size limit, the AF QMC\nresults using both types of basis sets are in good agreement with each other\nand with experimental values.",
"arxiv_id": "physics/0702184",
"authors": [
"W. A. Al-Saidi",
"Henry Krakauer",
"Shiwei Zhang"
],
"categories": [
"physics.comp-ph",
"cond-mat.mtrl-sci",
"physics.chem-ph"
],
"doi": "10.1063/1.2735296",
"journal_ref": "Journal of Chemical Physics, 126, 194 105 (2007).",
"title": "A study of H+H$_2$ and several H-bonded molecules by phaseless auxiliary-field quantum Monte Carlo with planewave and Gaussian basis sets",
"url": "https://arxiv.org/abs/physics/0702184"
},
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