Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations
10.1063/1.1607961
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

For electronic structure calculations on large systems, solving the self-consistent-field (SCF) equations is one of the key bottlenecks. Density matrix search methods provide an efficient linear scaling approach for circumventing the traditional O(N3) diagonalization procedure for solving the SCF equations. The conjugate gradient density matrix search (CG-DMS) method is a successful implementation of this approach. An alternative density matrix search method, QN–DMS, employs direct inversion in the iterative subspace using a quasi-Newton (QN) step to estimate the error vector. For linear polyglycine chains of 10–100 residues, the present approach scales linearly and is 30% faster than CG-DMS. For clusters of up to 300 water molecules, this method shows smoother and efficient convergence, and displays nearly linear scaling.

Bibliography

Li, X., Millam, J. M., Scuseria, G. E., Frisch, M. J., & Schlegel, H. B. (2003). Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations. The Journal of Chemical Physics, 119(15), 7651–7658.

Authors 5
  1. Xiaosong Li (first)
  2. John M. Millam (additional)
  3. Gustavo E. Scuseria (additional)
  4. Michael J. Frisch (additional)
  5. H. Bernhard Schlegel (additional)
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Dates
Type When
Created 21 years, 10 months ago (Oct. 16, 2003, 6:20 p.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 10:27 a.m.)
Indexed 4 months, 1 week ago (April 18, 2025, 4:04 p.m.)
Issued 21 years, 10 months ago (Oct. 15, 2003)
Published 21 years, 10 months ago (Oct. 15, 2003)
Published Print 21 years, 10 months ago (Oct. 15, 2003)
Funders 0

None

@article{Li_2003, title={Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations}, volume={119}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1607961}, DOI={10.1063/1.1607961}, number={15}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Li, Xiaosong and Millam, John M. and Scuseria, Gustavo E. and Frisch, Michael J. and Schlegel, H. Bernhard}, year={2003}, month=oct, pages={7651–7658} }