Accession Number:

ADA610219

Title:

Trace Conserving Purification for Linear Scaling [O(N)] Methods: A First Enhancement to CP2K

Descriptive Note:

Final rept. Aug-Nov 2013

Corporate Author:

MULLIN (JONATHAN) ABERDEEN PROVING GROUND MD

Personal Author(s):

Report Date:

2014-09-01

Pagination or Media Count:

20.0

Abstract:

Implementation of the low-order purification method as an alternative to diagonalization for self-consistent density function theory calculations lowers the memory and time to solution for analysis of chemical systems. There is some improvement for low-sparsity systems, but the highest speed-up is seen in low band gap and highly sparse matrix problems. This work has been conducted and tested in the CP2K program.

Subject Categories:

  • Operations Research
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE