MaX (Materials design at the eXascale) Centre of Excellence is a leading European research initiative that drives innovation in materials science through cutting-edge high-performance computing (HPC), high-throughput computing (HTC), and advanced data analytics. As a European Centre of Excellence, MaX empowers researchers to perform materials modeling, simulations, and discovery at the forefront of scientific computation, enabling breakthroughs that were previously unattainable.

SIESTA gains implicit solvent modelling through the PSolver library
Application sectors: Computational chemistry and materials science, Solvated molecules, surfaces and nanosystems, Electrochemistry, catalysis and biological interfaces. Keywords: SIESTA, PSolver, BigDFT, implicit solvent, DFT, Poisson




