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@inproceedings{Zhou2014ChebyshevfilteredSI, title={Chebyshev-filtered subspace iteration method free of sparse diagonalization for DFT calculations}, author={Yunkai Zhou and James R. Chelikowsky and Yousef Saad}, year={2014} }

- Published 2014

The Kohn-Sham equation in first-principles density functional theory (DFT) calculations is a nonlinear eigenvalue problem. Solving the nonlinear eigenproblem is usually the most expensive part in DFT calculations. Sparse iterative diagonalization methods that compute explicit eigenvectors can quickly become prohibitive for large scale problems. The Chebyshevfiltered subspace iteration (CheFSI) method avoids most of the explicit computation of eigenvectors, which results in significant speedup… CONTINUE READING