Excitation energies from range-separated time-dependent density and density matrix functional theory

The Journal of Chemical Physics
Katarzyna Pernal

Abstract

Time-dependent density functional theory (TD-DFT) in the adiabatic formulation exhibits known failures when applied to predicting excitation energies. One of them is the lack of the doubly excited configurations. On the other hand, the time-dependent theory based on a one-electron reduced density matrix functional (time-dependent density matrix functional theory, TD-DMFT) has proven accurate in determining single and double excitations of H(2) molecule if the exact functional is employed in the adiabatic approximation. We propose a new approach for computing excited state energies that relies on functionals of electron density and one-electron reduced density matrix, where the latter is applied in the long-range region of electron-electron interactions. A similar approach has been recently successfully employed in predicting ground state potential energy curves of diatomic molecules even in the dissociation limit, where static correlation effects are dominating. In the paper, a time-dependent functional theory based on the range-separation of electronic interaction operator is rigorously formulated. To turn the approach into a practical scheme the adiabatic approximation is proposed for the short- and long-range components of t...Continue Reading

References

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Citations

May 24, 2013·The Journal of Chemical Physics·Julien ToulouseJános G Ángyán
Mar 8, 2013·The Journal of Chemical Physics·Emmanuel FromagerHans Jørgen Aa Jensen
Aug 3, 2014·The Journal of Chemical Physics·Elisa ReboliniAndreas Savin
Jun 15, 2015·The Journal of Chemical Physics·Erik Donovan HedegårdMarkus Reiher

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