3,936 research outputs found
A Parallel Iterative Method for Computing Molecular Absorption Spectra
We describe a fast parallel iterative method for computing molecular
absorption spectra within TDDFT linear response and using the LCAO method. We
use a local basis of "dominant products" to parametrize the space of orbital
products that occur in the LCAO approach. In this basis, the dynamical
polarizability is computed iteratively within an appropriate Krylov subspace.
The iterative procedure uses a a matrix-free GMRES method to determine the
(interacting) density response. The resulting code is about one order of
magnitude faster than our previous full-matrix method. This acceleration makes
the speed of our TDDFT code comparable with codes based on Casida's equation.
The implementation of our method uses hybrid MPI and OpenMP parallelization in
which load balancing and memory access are optimized. To validate our approach
and to establish benchmarks, we compute spectra of large molecules on various
types of parallel machines.
The methods developed here are fairly general and we believe they will find
useful applications in molecular physics/chemistry, even for problems that are
beyond TDDFT, such as organic semiconductors, particularly in photovoltaics.Comment: 20 pages, 17 figures, 3 table
Exact Sparse Matrix-Vector Multiplication on GPU's and Multicore Architectures
We propose different implementations of the sparse matrix--dense vector
multiplication (\spmv{}) for finite fields and rings \Zb/m\Zb. We take
advantage of graphic card processors (GPU) and multi-core architectures. Our
aim is to improve the speed of \spmv{} in the \linbox library, and henceforth
the speed of its black box algorithms. Besides, we use this and a new
parallelization of the sigma-basis algorithm in a parallel block Wiedemann rank
implementation over finite fields
- âŠ