A parallel computing framework for large-scale real-space and real-time TDDFT excited-states calculations

2018-04-23T03:18:23Z (GMT) by Eric Polizzi
This work involves developing a new open source software, NESSIE, for first­-principle calculations making use of the FEAST eigensolver kernel. We aim at addressing the numerical challenges in real­-space DFT and real­-time TDDFT excited states calculations in order to operate the full range of electronic spectroscopy (UV­-Vis, X­-Ray, mid­-IR), and study the nanoscopic many­-body effects (plasmons, etc.) in arbitrary complex molecules and large­-scale finite­-size nanostructures.