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Explores quantum correlation functions and their role in molecular dynamics simulations, including the reconstruction of standard correlation functions from Kubo-transformed ones.
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Delves into computational quantum interaction phenomena in materials using high-performance computing, covering N-particle quantum mechanics, ab initio approaches, and the NOMAD Center of Excellence.
