A parallel computing framework for large-scale real-space and real-time TDDFT excited-states calculations
2018-04-23T03:18:23Z (GMT) by
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.