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- W1663571432 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." @default.
- W1663571432 created "2016-06-24" @default.
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- W1663571432 date "2006-11-09" @default.
- W1663571432 modified "2023-09-27" @default.
- W1663571432 title "Ab-initio path integral techniques for molecules" @default.
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