LocalizationFree Linear Scaling Electronic Structure Calculations via Compact Representations of the Green Function
Abstract
We have developed a selfconsistent electronic structure method that scales linearly both in the number of electrons and number of basis functions in the system. For the one dimensional case, the method does not invoke any sort of localization, and in higher dimensions, localizations are only imposed on successively smaller corrections to the total Green function. For a system with N basis functions, the Green function is a generally dense N × N matrix, but certain compact representations require only O(N) or O(N ln(N)) amounts of computation and storage to represent these N^2 terms. The corresponding compact density matrix is calculated by evaluating the Green function at a sequence of complex energies along a contour. National Science Foundation Grant No. DMR0087088, Office of Energy Research, Office of Basic Energy Sciences, Materials Sciences Division of the U.S. Department of Energy under Contract No. DEAC0376SF00098
 Publication:

APS March Meeting Abstracts
 Pub Date:
 March 2004
 Bibcode:
 2004APS..MARJ38004M