Non-adiabatic approximations in time-dependent density functional theory: progress and prospects

L Lacombe, NT Maitra - npj Computational Materials, 2023 - nature.com
Time-dependent density functional theory continues to draw a large number of users in a
wide range of fields exploring myriad applications involving electronic spectra and …

Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface

M Jacobs, J Krumland, AM Valencia, H Wang… - … in Physics: X, 2020 - Taylor & Francis
Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing
materials for opto-electronics. Interfacial charge transfer is primarily responsible for their …

A reformulation of time-dependent Kohn–Sham theory in terms of the second time derivative of the density

W Tarantino, CA Ullrich - The Journal of Chemical Physics, 2021 - pubs.aip.org
The Kohn–Sham approach to time-dependent density-functional theory (TDDFT) can be
formulated, in principle, exactly by invoking the force-balance equation for the density, which …

Special issue in honor of Eberhard KU Gross for his 65th birthday

MAL Marques, F Nogueira, A Rubio… - The European Physical …, 2018 - Springer
With this special issue of the European Physical Journal B we pay homage to the scientific
career of Eberhard Kurt Ulrich (Hardy) Gross (see Fig. 1), on occasion of his 65th birthday …