Implementation of new theory and software, high-performance computing, training for scientific software development.
The group members have experience in programming and numerical methods, that they apply in the implementation of the scientific software. A tool that is essential for the application of new theoretical approaches to the study of realistic systems.
The development is done in collaboration with high-perfomance computing facilities, in particular with the Barcelona Supercomputing Center.
- Implementation of van der Waals density functionals in Abinit for the accounting of long-range correlations.
- Adaptation of the build system of Abinit for hybrid CPU+GPU and OpenMP+MPI calculations, in order to efficiently access modern supercomputers.
- Collaboration on the Atomic Simulation Environment, a programmable toolkit for electronic structure calculations which aims to increase portability between electronic structure codes.
High-Performance Computing (HPC)
- Installation, maintenance, and upgrading, of a dedicated cluster for the group.
- Benchmarks and optimization of Octopus for massively parallel environments.
- Quantum Monte Carlo
For a review see Quantum Monte Carlo Simulation of solids or FreeScience.info->Quantum Monte Carlo.
Code: TurboRVB is a very efficient Quantum Monte Carlo Package for Electronic Structure Calculations, based on a geminal wave-function (AGP) and a highly accurate Jastrow factor containing both spin and density correlations.
- Organization of developer schools (2008, 2010).
- Hands-on tutorials for the group members and their collaborators:
- Basic security, remote connections, and environment variables.
- Environment variables, shell redirections, efficient data backup, proxies.
- Quick visualization of 1D and 2D data.
- Parallel programming (in preparation).
- Individual and personalized training in scientific software development of visiting students and post-docs.
- Per-project upgrades of the source code quality and standards compliance.
ResearchersCoordinator: Angel Rubio
- Ali Akbari
- Joseba Alberdi-Rodriguez
- Claudio Attaccalite
- Fulvio Berardi
- Robert Biele
- Gustavo Brunetto
- Marco Casadei
- Roberto D'Agosta
- Umberto De Giovannini
- Leonardo A. Espinosa Leal
- Johannes Flick
- Juan María García Lastra
- Matteo Gatti
- Myrta Grüning
- Amilcare Iacomino
- David Jacob
- Joaquim Jornet-Somoza
- José J. Baldoví
- Ask Hjorth Larsen
- Lukas Deuchler
- Alejandro Pérez Paz
- Yann Pouillon
- Philipp Wopperer
- Ravindra Shinde
- Lorenzo Stella
- David Strubbe
- Matthieu Verstraete
- Kaike Yang
- 2013081486 LHC-ABS - The optical absorption spectra of a real Light Harvesting Complex from first-principles: the spinach case
- ERC (Advanced-grant): "Quantum Spectroscopy: exploring new states of matter out of equilibrium (QSpec-NewMat)"
- FHI-Max-Planck Berlin
- Grupos consolidados: Simulación de sistemas cuánticos nanostructurados fuera del equilibrio:
- MPSD-Max-Planck Hamburg
- Nanoscience foundries and fine analysis for Europe (NFFA-EUROPE)
- "Red Española de Supercomputación" (RES)
- The Novel Materials Discovery Laboratory (NoMaD) (H2020-EINFRA-5-2015, Centers of Excellence for Computing applications)