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Memory function for the velocity autocorrelation function at moderate densities

✍ Scribed by Maria Cristina Marchetti; James W. Dufty

Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
334 KB
Volume
70
Category
Article
ISSN
0009-2614

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✦ Synopsis

The memory function for the veIoclty autocorrelatron

functron IS evaluated at low and moderate densities for the square weli potential. Short time devlattons from the Boltzmann-Lorentz result are calculated for both incomplete scattenng events and bound pus.

It is shown that the bound states are responsible for certain struch~ral anomalies found In recent molecular dynamics slmulahon at low temperature.

πŸ“œ SIMILAR VOLUMES

Performance of the Harris functional for
Performance of the Harris functional for extended basis sets at the Hartree–Fock and density functional levels
✍ John Cullen πŸ“‚ Article πŸ“… 2004 πŸ› John Wiley and Sons 🌐 English βš– 153 KB

The Harris functional is a noniterative variational procedure that uses an input charge density to produce an energy that is surprisingly accurate compared to the converged Kohn-Sham self-consistent result. We adapted and generalized this functional for the Hartree-Fock closed- and open-shell cases