Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The Octopus Project

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). For harvesting the potential of conventional supercomputers, the main strategy is a multi-level parallelization scheme that combines the inherent scalability of real-time TDDFT with a real-space grid domain-partitioning approach. A scalable Poisson solver is critical for the efficiency of this scheme. For GPUs, we show how using blocks of Kohn–Sham states provides the required level of data parallelism and that this strategy is also applicable for code optimization on standard processors. Our results show that real-time TDDFT, as implemented in octopus, can be the method of choice for studying the excited states of large molecular systems in modern parallel architectures.Chemistry and Chemical Biolog

CBFs como posibles reguladores de la tolerancia a bajas temperaturas en frutos cítricos. [Resumen]

Los frutos cítricos son sensibles a las bajas temperaturas y desarrollan manchas deprimidas y ennegrecidas en la piel durante el transporte refrigerado a los mercados de destino, lo que genera una pérdida de rentabilidad. En este trabajo estudiamos los principales cambios a nivel de expresión génica de tres genes CBF1, CBF2 y CBF3 en limones, naranjas y pomelos con sensibilidad contrastante al daño por frío

Avances en el mejoramiento genético de tomate.

El objetivo del proyecto de mejoramiento genético de tomate de INIA es aportar a la competitividad del sector productivo, teniendo en cuenta la calidad del producto y el impacto ambiental