Journal or Conference Title
The Journal of Chemical Physics
Natural Sciences and Mathematics
A kink-based expression for the canonical partition function is developed using Feynman’s path integral formulation of quantum mechanics and a discrete basis set. The approach is exact for a complete set of states. The method is tested on the 3×3 Hubbard model and overcomes the sign problem seen in traditional path integral studies of fermion systems. Kinks correspond to transitions between different N-electron states, much in the same manner as occurs in configuration interaction calculations in standard ab initio methods. The different N-electron states are updated, based on which states occur frequently during a Monte Carlo simulation, giving better estimates of the true eigenstates of the Hamiltonian.
Hall, Randal W., "An Adaptive, Kink-based Approach to Path Integral Calculations" (2002). Collected Faculty and Staff Scholarship. 25.
Copyright 2002 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
The following article appeared in: Randall W. Hall, "An adaptive, kink-based approach to path integral calculations", J. Chem. Phys. 116, 1 (2002)