New paper ‘The Role of Cation-Vacancies for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study’ published in ‘Frontiers of Chemistry’, read it here. Another application of Sergey Chulkov’s work on calculating excited states within the CP2K code. The work pushes the system sizes routinely above 1000 atoms.
It reveals potential strategies for refining photo-catalytic materials.
Centre for Computational Physics 