• Title of article

    A ‘path-by-path’ monotone extrapolation sequence for Feynman path integral calculations of quantum mechanical free energies

  • Author/Authors

    Mielke، نويسنده , , Steven L. and Truhlar، نويسنده , , Donald G.، نويسنده ,

  • Issue Information
    روزنامه با شماره پیاپی سال 2003
  • Pages
    6
  • From page
    317
  • To page
    322
  • Abstract
    Feynman path integral methods based on the Trotter approximation represent paths by a set of P discrete points. We prove that the M-point partition function is an upper bound of the P-point one if M is a divisor of P. Also for this case, we show that, during calculations using P-point paths, it is possible – at negligible additional cost – to obtain M-point estimators of the partition function that, for each individual path, converge monotonically. This permits accurate extrapolation to infinite P, which greatly improves the accuracy of calculations of thermodynamic quantities.
  • Journal title
    Chemical Physics Letters
  • Serial Year
    2003
  • Journal title
    Chemical Physics Letters
  • Record number

    1783201