Feuston, B.P., Kalia, R.K. and Vashishta, P., Phys. Rev. B
35, 6222 (1966).
Raghavachari, Krishnan and Rohlfing, Celeste McMichael, J. Chem. Phys.
89, 2219 (1988).
Raghavachari, Krishnan and Rohlfing, Celeste McMichael, Chem. Phys. Lett.
143, 428 (1988).
Parasuk, V. and Almlöf, J., J. Chem. Phys.
91, 1137 ( 1989).
Stillinger, F. H. and Weber, T. A., Phys. Rev. B
31, 5262 (1985).
Jaynes, E.T., Phys. Rev.
106, 620 (1957).
Sankey, Otto F. and Niklewski, David J., Phys. Rev. B
40, 3979 (1989).
Drabold, David A., Klemm, Stefan, Wang, R.-P., Dow, J.D., and Sankey, Otto F. to be published; Sankey, Otto F. and Niklewski, D.J., Drabold, David A., and Dow, J.D., Phys. Rev. B, 42, XXXX (1990).
Harris, J., Phys. Rev. B.
31, 1770 (1985)
Hamann, D.R., Schlüter, M., and Chiang, C., Phys. Rev.. Lett.
43, 1494 (1979)
Jansen, R.W. and Sankey, O.F., Phys. Rev. B
36, 6520 ( 1987)
12. The quenching algorithm removes all kinetic energy from the system when the kinetic energy reaches a maximum. In the microcanonical ensemble, this is the point in coordinate space where the potential is a near a minimum. After the quench, the system evolves at the new constant energy until the kinetic energy again reaches a maximum and the system is again quenched. This procedure is repeated until a force criterion for convergence is reached. This criterion was typically that all forces be ≤ 10-5
13. We used psuedo-atomic cutoff of rc
for these calculations. See Drabold, this volume, or reference .