Thick-Restart Lanczos Method for Electronic StructureCalculations | Zendy

Horst D. Simon | Zendy; L.-W. Wang | Zendy; Kesheng Wu | Zendy

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Thick-Restart Lanczos Method for Electronic StructureCalculations

Author(s) -

Horst D. Simon,

L.-W. Wang,

Kesheng Wu

Publication year - 1999

Publication title -

osti oai (u.s. department of energy office of scientific and technical information)

Language(s) - English

Resource type - Reports

DOI - 10.2172/7371

Subject(s) - lanczos resampling , eigenvalues and eigenvectors , solver , problem solver , lanczos algorithm , class (philosophy) , computer science , mathematics , mathematical optimization , algorithm , computational science , physics , artificial intelligence , quantum mechanics

This paper describes two recent innovations related to the classic Lanczos method for eigen- value problems, namely the thick-restart technique and dynamic restarting schemes. Combining these two new techniques we are able to implement an efficient eigenvalue problem solver. This paper will demonstrate its effectiveness on one particular class of problems for which this method is well suited: linear eigenvalue problems generated from non-selfconsistent electronic structure calculations

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