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

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.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 2014
Accession Number
ADA610219

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  • Jonathan M. Mullin

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  • Air Platforms
  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Algebra
  • Band Gaps
  • Computational Chemistry
  • Computational Chemistry Methods
  • Department Of Defense
  • Energy Bands
  • Errors
  • Linear Algebra
  • Materials
  • Materials Science
  • Military Research
  • Molecular Dynamics
  • Polynomials
  • Procedures (Computers)
  • Simulations
  • Sparse Matrix
  • Standards

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  • Computational Modeling and Simulation
  • Environmental Engineering
  • Linear Algebra