Efficient single band eigenvalue-minimization: Difference between revisions
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[[Category:Electronic | [[Category:Electronic minimization]][[Category:Theory]] |
Latest revision as of 10:51, 6 April 2022
A very efficient scheme for the calculation of the lowest eigenvalues, might be obtained by increasing the basis set mentioned in the previous section in each iteration step, i.e.:
At the step N solve the eigenvalue problem
with the basis set
The lowest eigenvector of the eigenvalue problem is used to calculate a new (possibly preconditioned) search vector .