dorsal/arxiv
View SchemaElectronic Quantum Monte Carlo Calculations of Atomic Forces, Vibrations, and Anharmonicities
| Authors | Myung Won Lee, Massimo Mella, Andrew M. Rappe |
|---|---|
| Categories | |
| ArXiv ID | physics/0411209 |
| URL | https://arxiv.org/abs/physics/0411209 |
| DOI | 10.1063/1.1924690 |
Abstract
Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational QMC. Newton's method with singular value decomposition (SVD) is combined with steepest descent (SD) updates along directions rejected by the SVD, after initial SD steps. Dissociation energies in variational and diffusion QMC agree well with experiment. The atomic forces agree quantitatively with potential energy surfaces, demonstrating the accuracy of this force procedure. The harmonic vibrational frequencies and anharmonicity constants, derived from the QMC energies and atomic forces, also agree well with experimental values.
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"abstract": "Atomic forces are calculated for first-row monohydrides and carbon monoxide\nwithin electronic quantum Monte Carlo (QMC). Accurate and efficient forces are\nachieved by using an improved method for moving variational parameters in\nvariational QMC. Newton\u0027s method with singular value decomposition (SVD) is\ncombined with steepest descent (SD) updates along directions rejected by the\nSVD, after initial SD steps. Dissociation energies in variational and diffusion\nQMC agree well with experiment. The atomic forces agree quantitatively with\npotential energy surfaces, demonstrating the accuracy of this force procedure.\nThe harmonic vibrational frequencies and anharmonicity constants, derived from\nthe QMC energies and atomic forces, also agree well with experimental values.",
"arxiv_id": "physics/0411209",
"authors": [
"Myung Won Lee",
"Massimo Mella",
"Andrew M. Rappe"
],
"categories": [
"physics.chem-ph"
],
"doi": "10.1063/1.1924690",
"title": "Electronic Quantum Monte Carlo Calculations of Atomic Forces, Vibrations, and Anharmonicities",
"url": "https://arxiv.org/abs/physics/0411209"
},
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