Obtaining excitation energies from the Kohn-Sham system скачать в хорошем качестве

Obtaining excitation energies from the Kohn-Sham system

I describe how many-body excitation energies can be obtained directly from the Kohn-Sham system of non-interacting electrons and suggest practical methods which could lead to the reliable and computational efficient calculation of excitation energies from Kohn-Sham theory. References "From Kohn-Sham to many-electron energies via step structures in the exchange-correlation potential" Eli Kraisler, M. J. P. Hodgson and E. K. U. Gross, Journal of Chemical Theory and Computation 17 (3), 1390–1407 (2021) "Improving the exchange and correlation potential in density functional approximations through constraints" T. J. Callow, B. J. Pearce, T. Pitts, N. N. Lathiotakis, M. J. P. Hodgson and N. I. Gidopoulos, Faraday Discussions 224, 126-144 (2020) Reprinted with permission from Eli Kraisler, M. J. P. Hodgson and E. K. U. Gross, Journal of Chemical Theory and Computation 17 (3), 1390–1407 (2021). Copyright 2021 American Chemical Society