
TY  - JOUR
A1  - Michalewicz, Marek T. 
A1  - Nyberg, Per 
T1  - Equation-of-Motion <emph type="2">O</emph>(<emph type="2">N</emph>) Electronic Structure Studies of Very Large Systems (<emph type="2">N</emph> &#126; 10 <emph type="7">7</emph> )
JF  - Australian Journal of Physics
JO  - Aust. J.  Phys.
Y1  - 1999
VL  - 52
IS  - 5
SP  - 919
EP  - 927
KW  - 
UR  - https://doi.org/10.1071/PH99002 
N2  - Extremely fast parallel implementation of the equation-of-motion method for electronic structure computations is presented. The method can be applied to non-periodic, disordered nanocrystalline samples, transition metal oxides and other systems. It scales linearly, O(N), runs with a speed of up to 43 GFLOPS on a NEC SX-4 vector-parallel supercomputer with 32 processors and computes electronic densities of states (DOS) for multi-million atom samples in mere minutes. The largest test computation performed was for the electronic DOS for a TiO2 sample consisting of 7,623,000 atoms. Mathematically, this is equivalent to obtaining the spectrum of an n &#215; n Hermitian operator (Hamiltonian) where n = 38;115; 000. We briefly discuss the practical implications of being able to perform electronic structure computations of this great speed and scale. 
ER  -

