Dear Siesta developers,
is there anybody who is working on the implementation of the
Chebysev-filtered subpace acceleration to diagonalize the matrices in
SIESTA (Phys. Rev. E, vol. 74, 066704 (2006))? Usually, it speeds up the
exact DFT-calculations by about 8x making possible to access 10000 atoms
directly by exact DFT (with supercomputers).
Yours,
Adam
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Dr. Gali Ádám Adam Gali, PhD
Budapesti Műszaki és Department of Atomic Physics,
Gazdaságtudományi Egyetem, Budapest University of Technology and
Atomfizika Tanszék Economics
Budapest, Budafoki út 8., 1111 Budafoki út 8., H-1111, Budapest,
Hungary
telefon: 463-1580 telephone: [36]-(1)-463-1580
fax: 463-4357 fax: [36]-(1)-463-4357
e-mail: [EMAIL PROTECTED]
http://www.fat.bme.hu/homepages/galia/index.en.html
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