Large scale ab initio calculations based on three levels of parallelization

Abstract

We suggest and implement a parallelization scheme based on an efficient multiband eigenvalue solver, called the locally optimal block preconditioned conjugate gradient (lobpcg) method, and using an optimized three-dimensional (3D) fast Fourier transform (FFT) in the ab initio plane-wave code abinit. In addition to the standard data partitioning over… (More)

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