Chebyshev-filtered subspace acceleration

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. 

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

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... 

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See also in sourсe #XX -- [ ]

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