NWChem Code Development
LA-SiGMA supports three projects:
2. Green function Coupled Cluster formalism. Developers: Kiran Bhaskaran-Nair (LSU), Mark Jarrell (LSU), Juana Moreno (LSU), William Shelton (LSU), Karol Kowalski (PNNL).
3. Real-time time-dependent density functional theory in NWChem (Lopata [LSU]). We are developing real-time TDDFT methods for valence and core-level excited states in molecules and materials based on atom-centered basis sets. This includes non-Hermitian propagation for post-ionization features, Ehrenfest dynamics for material dynamics, and non-adiabatic surface-hopping for photochemistry. Additionally, we are developing multiscale embedded electrodynamics/TDDFT approaches for excited states at metal surfaces. This will eventually be released as a massively parallel finite-difference time-domain code in NWChem and potentially ported to Xeon Phi accelerators.