2006/11/09 by Daejin Shin, Shin, Daejin, Ming-Chak Ho +3
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Inorganic Fluorides and Related Compounds #Quantum Physics (quant-ph) #Quantum, superfluid, helium dynamics
paper · pdf · doi:10.48550/arxiv.quant-ph/0611105
openalex publication_date 2006/11/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.