Charge-density patching method for unconventional semiconductor binary systems.
A motif based charge patching method is presented for large system electronic structure calculations. It produces ab initio quality charge densities for large systems without actually doing self-consistent calculations for them. It represents a general faster alternative to the conventional O(N) methods. This method is applied here to unconventional semiconductor binary systems, and the resulting eigenenergies are found to be almost the same as the original ab initio eigenenergies (with 20-50 meV errors).
Wang
Lin-Wang
LW
NERSC, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA.