Thick-Restart Lanczos Method for Electronic StructureCalculations
Thick-Restart Lanczos Method for Electronic StructureCalculations 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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