dorsal/arxiv
View SchemaAb-initio path integral techniques for molecules
| Authors | Daejin Shin, Ming-Chak Ho, J. Shumway |
|---|---|
| Categories | |
| ArXiv ID | quant-ph/0611105 |
| URL | https://arxiv.org/abs/quant-ph/0611105 |
Abstract
Path integral Monte Carlo with Green's function analysis allows the sampling of quantum mechanical properties of molecules at finite temperature. While a high-precision computation of the energy of the Born-Oppenheimer surface from path integral Monte Carlo is quite costly, we can extract many properties without explicitly calculating the electronic energies. We demonstrate how physically relevant quantities, such as bond-length, vibrational spectra, and polarizabilities of molecules may be sampled directly from the path integral simulation using Matsubura (temperature) Green's functions (imaginary-time correlation functions). These calculations on the hydrogen molecule are a proof-of-concept, designed to motivate new work on fixed-node path-integral calculations for molecules.
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"abstract": "Path integral Monte Carlo with Green\u0027s function analysis allows the sampling\nof quantum mechanical properties of molecules at finite temperature. While a\nhigh-precision computation of the energy of the Born-Oppenheimer surface from\npath integral Monte Carlo is quite costly, we can extract many properties\nwithout explicitly calculating the electronic energies. We demonstrate how\nphysically relevant quantities, such as bond-length, vibrational spectra, and\npolarizabilities of molecules may be sampled directly from the path integral\nsimulation using Matsubura (temperature) Green\u0027s functions (imaginary-time\ncorrelation functions). These calculations on the hydrogen molecule are a\nproof-of-concept, designed to motivate new work on fixed-node path-integral\ncalculations for molecules.",
"arxiv_id": "quant-ph/0611105",
"authors": [
"Daejin Shin",
"Ming-Chak Ho",
"J. Shumway"
],
"categories": [
"quant-ph"
],
"title": "Ab-initio path integral techniques for molecules",
"url": "https://arxiv.org/abs/quant-ph/0611105"
},
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