Pre-selective screening for matrix elements in linear-scaling exact exchange calculations

J. Chem. Phys., 2013,, 138, 134114, published on 04.04.2013
J. Chem. Phys., online article
We present a simple but accurate preselection method based on Schwarz integral estimates to determine the significant elements of the exact exchange matrix before its evaluation, thus providing an asymptotical linear-scaling behavior for non-metallic systems. Our screening procedure proves to be highly suitable for exchange matrix calculations on massively parallel computing architectures, such as graphical processing units, for which we present a first linear-scaling exchange matrix evaluation algorithm.  

TU München
Helmholtz München
MPI of Neurobiology
MPI of Biochemistry