Ab-initio path integral techniques for molecules
نویسندگان
چکیده
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 function(imaginary-time correlation function). These calculations on the hydrogen molecule (H2) are a proof-of-concept, designed to motivate new work on fixed-node path-integral calculations for molecules.
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