Properties of the density matrix from realistic calculations

@inproceedings{Zhang2001PropertiesOT,
title={Properties of the density matrix from realistic calculations},
author={Xiaodong Zhang and David A. Drabold},
year={2001}
}

We compute the single-particle density matrix in large ~500-, 512-, and 1000-atom ! models of fcc aluminum and crystalline~diamond! and amorphous silicon and carbon. We use an approximate density functional Hamiltonian in the local density approximation. The density matrix for fcc aluminum is found to closely approximate the results for jellium, and the crystalline and amorphous insulators exhibit exponential decay albeit with pronounced anisotropy. We compare the computed decays to existing… CONTINUE READING