Nonlocal and Nonadiabatic Orbital-Free TDDFT

We introduce orbital-free Density Functional Theory (OF-DFT) and Time-Dependent Density Functional Theory (OF-TDDFT) as emerging methods for modeling materials in and out of equilibrium. OF-TDDFT, in particular, shows promise in modeling the plasmonic response [1,2] of complex systems. These methods are grounded in rigorous theoretical foundations, including the Hohenberg-Kohn theorems, the Runge-Gross theorem, and the van Leeuwen theorem, now extended to encompass orbital-free formulations [2]. In this talk, we will detail the theoretical and algorithmic innovations behind these methods (focusing especially on the Pavanello group’s work in the context of the current state-of-the-art) and demonstrate their practical applications using the open-source Python implementation, DFTpy [3]. Particular emphasis will be given to nonlocal functionals for OF-DFT [4-10] and nonadiabatic Pauli kernels and potentials for OF-TDDFT [11-13]. DFTpy showcases the power of OF-DFT and OF-TDDFT for both production simulations and the prototyping of novel methods and workflows.

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