Time-dependent density-functional theory in massively parallel computer architectures: the octopus project

X Andrade, J Alberdi-Rodriguez… - Journal of Physics …, 2012 - iopscience.iop.org
Journal of Physics: Condensed Matter, 2012iopscience.iop.org
Octopus is a general-purpose density-functional theory (DFT) code, with a particular
emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the
ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of
TDDFT, where the time-dependent Kohn–Sham equations are directly propagated in time.
This approach has great potential for execution in massively parallel systems such as
modern supercomputers with thousands of processors and graphics processing units …
Abstract
Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn–Sham equations are directly propagated in time. This approach has great potential for execution in massively parallel systems such as modern supercomputers with thousands of processors and graphics processing units (GPUs).
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