Open Access. Powered by Scholars. Published by Universities.®
Articles 1 - 2 of 2
Full-Text Articles in Physics
The Treatment Of Exchange In Path Integral Simulations Via An Approximate Pseudopotential, Randall W. Hall
The Treatment Of Exchange In Path Integral Simulations Via An Approximate Pseudopotential, Randall W. Hall
Randall W. Hall
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.
Path Integral Study Of The Correlated Electronic States Of Na4–Na6, Randall W. Hall
Path Integral Study Of The Correlated Electronic States Of Na4–Na6, Randall W. Hall
Randall W. Hall
Feynman’s path integral formulation of quantum mechanics is used to study the correlated electronic states of Na4–Na6. Two types of simulations are performed: in the first, the nuclei are allowed to move at finite temperature in order to find the most stable geometries. In agreement with previous calculations, we find that planar structures are the most stable and that there is significant vibrational amplitude at finite temperatures, indicating that the Born–Oppenheimer surface is relatively flat. In the second type of simulation, the nuclei are held fixed at symmetric and asymmetric geometries and the correlated electron density is found. Our results …