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Gapped-filtering for efficient Chebyshev expansion of the density projection operator

Journal Article · · Chemical Physics Letters
 [1];  [1]
  1. University of California, Los Angeles, CA (United States)
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In this paper, we develop the gapped-filtering method, whereby a short Chebyshev expansion accurately represents the density-matrix operator. The method optimizes the Chebyshev coefficients to give the correct density matrix at all energies except within the gapped region where there are no eigenstates. Gapped filtering reduces the number of required terms in the Chebyshev expansion compared to traditional expansion methods, as long as one knows or can determine efficiently the HOMO and LUMO positions. The reduction is especially noticeable (factors of 2-3) when high accuracy is sought. To exemplify the method, we use gapped-filtering to increase the efficiency of stochastic-GW calculations.
Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Computational Study of Excited State Phenomena in Energy Materials (C2SEPEM)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
Grant/Contract Number:
AC02-05CH11231
OSTI ID:
2422789
Alternate ID(s):
OSTI ID: 1888324
Journal Information:
Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: C Vol. 806; ISSN 0009-2614
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English

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Figures / Tables (6)

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Chebyshev expansion
Chemistry
Energy filtering
Iterative density matrix
Linear-scaling DFT
Physics
Stochastic GW