Memory optimization for the Octopus scientific code


Status: finished project
Contract Number:

Density Functional Theory (DFT) and its Time-Dependent (TDDFT) variant are a convenient quantummechanic approaches to study the electronic structure of molecular systems and its time evolution behaviour. It has been proved their capacity to provide accurate results on the description of a big variety of phenomena in a relatively cheap computational cost. Although improvements in scientific codes and HPC infrastructures made over the last years have considerably increased, the size of the systems that can be routinely simulated using TDDFT is still limited and performing calculations with thousands of atoms keep being a significant challenge. The main objective of this project is to improve the performance of the OCTOPUS code by optimizing the initialization of the wave function. It has been shown that this process could be enhanced by reducing the huge memory required for this process. For this aim, the a new type of parallelization will be implemented for this stage.
The accomplishment of this project would open new possibilities for the treatment of larger systems that up to now were almost impossible reducing the time and memory limitations.


Angel Rubio Secades (project leader)
Micael JT Oliveira
Joseba Alberdi-Rodriguez
Joaquim Jornet Somoza

Related Research Areas