CheFSI
swMATH ID:  22461 
Software Authors:  Zhou, Yunkai; Chelikowsky, James R.; Saad, Yousef 
Description:  Chebyshevfiltered subspace iteration method free of sparse diagonalization for solving the KohnSham equation. Firstprinciples {it density functional theory} (DFT) calculations for the electronic structure problem require a solution of the KohnSham equation, which requires one to solve a nonlinear eigenvalue problem. Solving the eigenvalue problem 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 and results in a significant speedup over iterative diagonalization methods for the DFT selfconsistent field (SCF) calculations. However, the original formulation of the CheFSI method utilizes a sparse iterative diagonalization at the first SCF step to provide initial vectors for subspace filtering at latter SCF steps. This diagonalization is expensive for large scale problems. We develop a new initial filtering step to avoid completely this diagonalization, thus making the CheFSI method free of sparse iterative diagonalizations at all SCF steps. Our new approach saves memory usage and can be two to three times faster than the original CheFSI method. 
Homepage:  https://dl.acm.org/citation.cfm?id=2657711 
Keywords:  density functional theory; electronic structure problem; real space pseudopotentials; selfconsistency; Chebyshev filters; Hamiltonian; diagonalization; nonlinear eigenvalue problem; subspace filtering 
Related Software:  ABINIT; lobpcg.m; ARPACK; ClusterES; Quantum Espresso; LAPACK; PARSEC; JDQZ; CASTEP; PETSc; Matlab; SPARC; ScaLAPACK; BLOPEX; OCTOPUS; DFTFE; Libxc; TRLan; FEAST; JDQR 
Cited in:  21 Documents 
Standard Articles
1 Publication describing the Software, including 1 Publication in zbMATH  Year 

Chebyshevfiltered subspace iteration method free of sparse diagonalization for solving the KohnSham equation. Zbl 1351.82098 Zhou, Yunkai; Chelikowsky, James R.; Saad, Yousef 
2014

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Cited by 40 Authors
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Cited in 11 Serials
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