Ab-initio path integral techniques for molecules

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dc.creatorShin, Daejin
dc.creatorHo, Ming-Chak
dc.creatorShumway, J.
dc.date2006-11-09
dc.date.accessioned2026-07-07T07:34:10Z
dc.date.available2026-07-07T07:34:10Z
dc.descriptionPath 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.
dc.description9 pages, 6 figures
dc.identifierhttps://arxiv.org/abs/quant-ph/0611105
dc.identifierhttp://arxiv.org/abs/quant-ph/0611105
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/119716
dc.subjectQuantum Physics
dc.titleAb-initio path integral techniques for molecules
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