Importance sampling studies of helium using the Feynman-Kac path integral method

Abstract

In the Feynman-Kac path integral approach the eigenvalues of a quantum system can be computed using Wiener measure which uses Brownian particle motion. In our previous work on such systems we have observed that the Wiener process numerically converges slowly for dimensions greater than two because almost all trajectories will escape to infinity. One can speed up this process by using a generalized Feynman-Kac (GFK) method, in which the new measure associated with the trial function is stationary, so that the convergence rate becomes much faster. We thus achieve an example of “importance sampling” and, in the present work, we apply it to the Feynman-Kac (FK) path integrals for the ground and first few excited-state energies for He to speed up the convergence rate. We calculate the path integrals using space averaging rather than the time averaging as done in the past. The best previous calculations from variational computations report precisions of 10-16 Hartrees, whereas in most cases our path integral results obtained for the ground and first excited states of He are lower than these results by about 10-6 Hartrees or more.