About
Professor Pablo Ordejón is a recognised leader in the development and application of computational approaches for first-principles simulations in systems with a very large number of atoms. He was a pioneer in demonstrating how it was possible to perform density functional theory (DFT) calculations with a computational cost linear with the number of atoms (in contrast to the cubic scaling of previous algorithms). He is at the core of the team that developed SIESTA, the first practical linear-scaling DFT code, which is currently used by thousands of researchers worldwide producing hundreds of publications each year. This scientific impact is comparable to that of a large-scale experimental facility.
His current interests include electronic transport in nanoscale devices and electronic processes at surfaces and in 2D materials, among many others. He maintains frequent collaborations with industrial laboratories on the simulation of material processes at the atomic level. He is a co-founder of the company SIMUNE.
Research interests
- AI-driven catalyst discovery
- Electronic structure and atomistic simulations
- Multiscale modelling of catalytic systems
- Development of computational tools
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