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

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

2007-03-09

arxiv.org/abs/cond-mat/0703239v1

Phys. Rev. E, vol. 74, 066704 (2006)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevE.74.066704

Solving the Kohn-Sham eigenvalue problem constitutes the most computationally expensive part in self-consistent density functional theory (DFT) calculations. In a previous paper, we have proposed a nonlinear Chebyshev-filtered subspace iteration method, which avoids computing explicit eigenvectors except at the first SCF iteration. The method may be viewed as an approach to solve the original nonlinear Kohn-Sham equation by a nonlinear subspace iteration technique, without emphasizing the intermediate linearized Kohn-Sham eigenvalue problem. It reaches self-consistency within a similar number of SCF iterations as eigensolver-based approaches. However, replacing the standard diagonalization at each SCF iteration by a Chebyshev subspace filtering step results in a significant speedup over methods based on standard diagonalization. Here, we discuss an approach for implementing this method in multi-processor, parallel environment. Numerical results are presented to show that the method enables to perform a class of highly challenging DFT calculations that were not feasible before.

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