References

FHI-aims is an all-electron electronic structure code that uses localized, numerically tabulated atom-centered basis functions to discretize the orbitals and wave functions of electronic structure theory. This choice enables a high-precision representation of the orbitals and density of complex nano-structures with reasonable computational effort across the periodic table, including all core and valence electrons (no shape approximations to potentials or wave functions).

[1] Hekele, J., et al. (2021). "All-electron real-time and imaginary-time time-dependent density functional theory within a numeric atom-centered basis function framework." The Journal of Chemical Physics 155(15).

[2] Xu, J., et al. (2024). "Lagrangian Formulation of Nuclear-Electronic Orbital Ehrenfest Dynamics with Real-time TDDFT for Extended Periodic Systems." arXiv preprint arXiv:2407.18842

[3] Runge, E. and E. K. U. Gross (1984). "Density-Functional Theory for Time-Dependent Systems." Physical Review Letters 52(12): 997-1000.

[4] Bruner, A., et al. (2016). "Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants." Journal of Chemical Theory and Computation 12(8): 3741-3750.

[5] Joscha Hekele. Implementation and Application of Density Functional Theory Methods for Electron and Nuclear Dynamics. PhD thesis, University of Duisburg-Essen, 2021