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
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