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Folded spectrum method

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In mathematics, the folded spectrum method (FSM) is an iterative method for solving large eigenvalue problems. Here you always find a vector with an eigenvalue close to a search-value ε . This means you can get a vector Ψ in the middle of the spectrum without solving the matrix.

Ψ i + 1 = Ψ i α ( H ε 1 ) 2 Ψ i , with 0 < α < 1 and 1 the Identity matrix.

In contrast to the Conjugate gradient method, here the gradient calculates by twice multipling matrix H : G H G H 2 .

Literature

  • J. K. L. MacDonald, Phys. Rev. 46, 828 - 828 (1934)
  • W. Wang and A. Zunger, J. Phys. Chem. 98, 2158 (1994)
  • W. Wang and A. Zunger, J. Chem. Phys. 100, 2394 (1994)
  • http://www.sst.nrel.gov/topics/nano/escan.html
  • References

    Folded spectrum method Wikipedia