Journal of Chemical Physics
Natural Sciences and Mathematics
An approximate form that includes the effects of exchange is suggested for the short time propagator used in path integral simulations. The form is inspired physically by the approximation made in Hartree–Fock treatments of atoms and molecules. The approximate propagator is used with q u a n t i t a t i v e accuracy in two systems: an ideal gas of fermions localized in a three‐dimensional harmonic well and the triplet state of the sodium dimer.
Hall, Randall W., "The Treatment of Exchange in Path Integral Simulations via an Approximate Pseudopotential" (1988). Collected Faculty and Staff Scholarship. 194.
Copyright © 1988 American Institute of Physics. All rights reserved.
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Hall, R. W. (1988). The treatment of exchange in path integral simulations via an approximate pseudopotential. The Journal of chemical physics, 89(7), 4212-4215 and may be found at https://aip.scitation.org/doi/10.1063/1.454805.