The treatment of exchange in path integral simulations via an approximate pseudopotential
- 1 October 1988
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 89 (7) , 4212-4215
- https://doi.org/10.1063/1.454805
Abstract
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 quantitative accuracy in two systems: an ideal gas of fermions localized in a three-dimensional harmonic well and the triplet state of the sodium dimer.Keywords
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