Chebyshev-filtered subspace

Using Chebyshev-Filtered Subspace Iteration and Windowing Methods to Solve the Kohn-Sham Problem... 

Using Chebyshev-Filtered Subspace Iteration and Windowing Methods.. 

After self-consistency is reached, the Chebyshev filtered subspace includes the eigensubspace corresponding to occupied states. ExpUcit eigenvectors can be readily obtained by a Rayleigh-Ritz refinement [40] (also called subspace rotation) step. 

Algorithm 6.3 Chebyshev-filtered Subspace (CheFS) method ... 

The first step diagonalization by the block Chebyshev-Davidson method, together with the Chebyshev-filtered subspace method (Algorithm 6.3), enabled us to... 

After initial testing on small systems, Chelikowsky s group extended their real-space code (now called PARSEC) for a wide range of challenging applications.The applications include quantum dots, semiconductors, nanowires, spin polarization, and molecular dynamics to determine photoelectron spectra, metal clusters, and time-dependent DFT (TDDFT) calculations for excited-state properties. PARSEC calculations have been performed on systems with more than 10,000 atoms. The PARSEC code does not utilize MG methods but rather employs Chebyshev-filtered subspace acceleration and other efficient techniques during the iterative solution process. When possible, symmetries may be exploited to reduce the numbers of atoms treated explicitly. 

We complete this section with a listing of other algorithmic developments in real-space electronic structure. As mentioned above, the PARSEC code has incorporated alternative techniques for accelerating the solution of the eigenvalue problem based on Chebyshev-filtered subspace methods, thus circumventing the need for multiscale methods. Jordan and Mazziotti have developed new spectral difference methods for real-space electronic structure that can yield the same accuracies as the FD representation with... 

Parallel Self-Consistent-Field Calculations via Chebyshev-Filtered Subspace Acceleration. 

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