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Journal Article

Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT


Nielsen,  S. E. B.
Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society;
Center for Free-Electron Laser Science;

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Fuks, J. I., Lacombe, L., Nielsen, S. E. B., & Maitrab, N. T. (2018). Exploring non-adiabatic approximations to the exchange–correlation functional of TDDFT. Physical Chemistry Chemical Physics, 20(41), 26145-26160. doi:10.1039/C8CP03957G.

Cite as: http://hdl.handle.net/21.11116/0000-0002-7479-4
A decomposition of the exact exchange–correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non-adiabatic approximations. The components are expressed in terms of the exchange–correlation hole and the difference between the one-body density matrix of the interacting and Kohn–Sham systems, which must be approximated in terms of quantities accessible from the Kohn–Sham evolution. We explore several preliminary approximations, evaluate their fulfillment of known exact conditions, and test their performance on simple model systems for which available exact solutions indicate the significance of going beyond the adiabatic approximation.