20,840 research outputs found
Parallel eigensolvers in plane-wave Density Functional Theory
We consider the problem of parallelizing electronic structure computations in
plane-wave Density Functional Theory. Because of the limited scalability of
Fourier transforms, parallelism has to be found at the eigensolver level. We
show how a recently proposed algorithm based on Chebyshev polynomials can scale
into the tens of thousands of processors, outperforming block conjugate
gradient algorithms for large computations
- …